CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180556_p0 (96369)

Formula C₄₄H₆₀N₈O₁₂

MW 893

InChIKey CNYWVXYFCKFXLL-BWDREPSCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 127

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 20

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -0.65

logP 2.6359

PSA 322.68

MR 236.496

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -516.72864

PM7_Total_Energy_ev -11251.17097

PM7_Electronic_Energy_ev -153014.57323

PM7_Dipole_Debye 6.5431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 743.04

PM7_COSMO_Volue_cubic_ang 1105.35

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 2.2140942307692306

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]pentanedioic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C(C)O)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)O

InChI 1/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/f/h47-51,55,63H

InChI_3D 1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1

AuxInfo 1/1/N:29,30,27,28,31,1,2,23,3,6,24,4,5,7,8,35,34,25,32,33,9,43,42,44,11,12,14,10,13,41,38,36,26,21,39,37,40,18,15,19,17,20,16,22,47,45,52,48,49,50,51,46,64,61,59,62,56,53,57,55,58,54,60,63/E:(1,2)(3,4)(12,13)(14,15)(55,56)(63,64)/F:29,30,27,28,31,1,2,23,3,6,24,4,5,7,8,35,34,25,32,33,9,43,42,44,11,12,14,10,13,41,38,36,26,21,39,37,40,18,15,19,17,20,16,22,47,45,52,48,49,50,51,46,64,61,62,59,56,53,57,55,58,54,63,60/E:(1,2)(3,4)(12,13)(14,15)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;;;s23;s23;s15s24;;;;;;s11;s12;s21;s34;s16s32;s17;s18s33;s19;s20;s22s35;s27s28s37;s29s30s39;s31s40;s9s13;s16s25s26;s39;s15s38;s17s36;s19s37;s18s40;s20s41;d15;d16;d17;d18;d19;d20;d21;d22;s14;s21;s22;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s47;s47;s48;s49;s50;s51;s52;s61;s62;s63;s64;/rC:;0,1.0058,0;.868,-.4978,0;6.727,1.2344,0;5.0755,.7026,0;.868,1.5138,0;6.4189,2.1912,0;4.7674,1.6594,0;3.2858,.5023,0;1.736,-.0012,0;6.0537,.4949,0;2.6938,-.3125,0;1.736,1.0058,0;5.4375,2.4085,0;5.2377,-3.2881,0;7.2031,-3.0746,0;8.059,-.8386,0;2.5924,-3.2369,0;9.3754,1.1611,0;.4823,-4.833,0;-4.0651,-5.3997,0;-1.5209,-3.5217,0;5.367,-5.8528,0;4.6235,-5.1818,0;6.2322,-5.3515,0;5.0297,-4.2663,0;10.2692,-1.1775,0;10.9146,.0809,0;9.7143,3.3714,0;8.4559,4.0167,0;2.0513,-6.4262,0;6.5901,-1.1709,0;3.2345,-1.9769,0;-3.114,-5.0907,0;-2.163,-4.7818,0;6.8966,-2.1227,0;9.0108,-.5321,0;3.5435,-2.9279,0;9.0689,2.113,0;1.4334,-4.524,0;-1.2119,-4.4728,0;9.9627,-.2256,0;8.7624,3.0648,0;1.7423,-5.4751,0;2.6938,1.3169,0;6.0287,-4.372,0;8.1171,1.8065,0;4.4945,-2.619,0;7.8485,-1.8162,0;8.7043,.4197,0;2.3844,-4.2151,0;-.2608,-4.1638,0;6.1887,-2.9792,0;8.1807,-3.2851,0;7.3176,-.1675,0;1.8493,-2.5678,0;10.353,.9506,0;.2743,-5.8111,0;-4.2731,-6.3778,0;-2.499,-3.3138,0;5.131,3.3604,0;-4.8082,-4.7305,0;-.8517,-2.7786,0;2.6934,-5.1661,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.2156,1.1284,0;4.7405,.3314,0;.868,2.0138,0;6.7555,2.5609,0;4.2783,1.7632,0;3.7858,.5023,0;4.9954,-6.1872,0;5.6612,-6.2571,0;4.1904,-4.932,0;4.3295,-5.5862,0;6.4354,-5.8084,0;6.7081,-5.1982,0;4.5541,-4.1121,0;9.7933,-1.3308,0;10.7452,-1.0242,0;10.4225,-1.6534,0;11.0678,-.3951,0;10.7613,.5568,0;11.3905,.2341,0;9.8675,2.8954,0;9.561,3.8473,0;10.1902,3.5246,0;8.9319,4.17,0;7.98,3.8635,0;8.3027,4.4927,0;2.5268,-6.2717,0;1.5758,-6.5807,0;2.2058,-6.9017,0;6.1142,-1.3241,0;7.066,-1.0176,0;2.759,-2.1314,0;3.71,-1.8224,0;-2.9595,-5.5663,0;-3.2685,-4.6152,0;-2.0085,-5.2573,0;-2.3174,-4.3062,0;6.4207,-2.276,0;9.1641,-1.0081,0;3.698,-3.4035,0;9.5449,2.2662,0;1.2789,-4.0485,0;-1.0574,-4.9483,0;9.8095,.2503,0;8.2865,2.9116,0;1.2668,-5.6296,0;2.8483,1.7924,0;8.0118,1.3177,0;7.7464,2.142,0;4.5985,-2.1299,0;8.2192,-2.1518,0;8.2155,.525,0;2.756,-4.5496,0;-.1568,-3.6748,0;5.4666,3.7311,0;-5.2838,-4.885,0;-1.0062,-2.3031,0;3.065,-5.5007,0;

Duplicates ChEBI180556_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.sdf

Formula	C₄₄H₆₀N₈O₁₂
MW	893
InChIKey	CNYWVXYFCKFXLL-BWDREPSCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	127
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	20
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-0.65
logP	2.6359
PSA	322.68
MR	236.496
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-516.72864
PM7_Total_Energy_ev	-11251.17097
PM7_Electronic_Energy_ev	-153014.57323
PM7_Dipole_Debye	6.5431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	743.04
PM7_COSMO_Volue_cubic_ang	1105.35
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	2.2140942307692306
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]pentanedioic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C(C)O)NC(=O)C3CCCN3C(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)Cc1ccc(cc1)O
InChI	1/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/f/h47-51,55,63H
InChI_3D	1S/C44H60N8O12/c1-22(2)35(45)40(59)50-36(23(3)4)41(60)49-32(19-25-12-14-27(54)15-13-25)43(62)52-18-8-11-33(52)39(58)48-31(20-26-21-46-29-10-7-6-9-28(26)29)38(57)51-37(24(5)53)42(61)47-30(44(63)64)16-17-34(55)56/h6-7,9-10,12-15,21-24,30-33,35-37,46,53-54H,8,11,16-20,45H2,1-5H3,(H,47,61)(H,48,58)(H,49,60)(H,50,59)(H,51,57)(H,55,56)(H,63,64)/t24-,30+,31+,32+,33+,35+,36+,37+/m1/s1
AuxInfo	1/1/N:29,30,27,28,31,1,2,23,3,6,24,4,5,7,8,35,34,25,32,33,9,43,42,44,11,12,14,10,13,41,38,36,26,21,39,37,40,18,15,19,17,20,16,22,47,45,52,48,49,50,51,46,64,61,59,62,56,53,57,55,58,54,60,63/E:(1,2)(3,4)(12,13)(14,15)(55,56)(63,64)/F:29,30,27,28,31,1,2,23,3,6,24,4,5,7,8,35,34,25,32,33,9,43,42,44,11,12,14,10,13,41,38,36,26,21,39,37,40,18,15,19,17,20,16,22,47,45,52,48,49,50,51,46,64,61,62,59,56,53,57,55,58,54,63,60/E:(1,2)(3,4)(12,13)(14,15)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;;;;;;;;;;s23;s23;s15s24;;;;;;s11;s12;s21;s34;s16s32;s17;s18s33;s19;s20;s22s35;s27s28s37;s29s30s39;s31s40;s9s13;s16s25s26;s39;s15s38;s17s36;s19s37;s18s40;s20s41;d15;d16;d17;d18;d19;d20;d21;d22;s14;s21;s22;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s47;s47;s48;s49;s50;s51;s52;s61;s62;s63;s64;/rC:;0,1.0058,0;.868,-.4978,0;6.727,1.2344,0;5.0755,.7026,0;.868,1.5138,0;6.4189,2.1912,0;4.7674,1.6594,0;3.2858,.5023,0;1.736,-.0012,0;6.0537,.4949,0;2.6938,-.3125,0;1.736,1.0058,0;5.4375,2.4085,0;5.2377,-3.2881,0;7.2031,-3.0746,0;8.059,-.8386,0;2.5924,-3.2369,0;9.3754,1.1611,0;.4823,-4.833,0;-4.0651,-5.3997,0;-1.5209,-3.5217,0;5.367,-5.8528,0;4.6235,-5.1818,0;6.2322,-5.3515,0;5.0297,-4.2663,0;10.2692,-1.1775,0;10.9146,.0809,0;9.7143,3.3714,0;8.4559,4.0167,0;2.0513,-6.4262,0;6.5901,-1.1709,0;3.2345,-1.9769,0;-3.114,-5.0907,0;-2.163,-4.7818,0;6.8966,-2.1227,0;9.0108,-.5321,0;3.5435,-2.9279,0;9.0689,2.113,0;1.4334,-4.524,0;-1.2119,-4.4728,0;9.9627,-.2256,0;8.7624,3.0648,0;1.7423,-5.4751,0;2.6938,1.3169,0;6.0287,-4.372,0;8.1171,1.8065,0;4.4945,-2.619,0;7.8485,-1.8162,0;8.7043,.4197,0;2.3844,-4.2151,0;-.2608,-4.1638,0;6.1887,-2.9792,0;8.1807,-3.2851,0;7.3176,-.1675,0;1.8493,-2.5678,0;10.353,.9506,0;.2743,-5.8111,0;-4.2731,-6.3778,0;-2.499,-3.3138,0;5.131,3.3604,0;-4.8082,-4.7305,0;-.8517,-2.7786,0;2.6934,-5.1661,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;7.2156,1.1284,0;4.7405,.3314,0;.868,2.0138,0;6.7555,2.5609,0;4.2783,1.7632,0;3.7858,.5023,0;4.9954,-6.1872,0;5.6612,-6.2571,0;4.1904,-4.932,0;4.3295,-5.5862,0;6.4354,-5.8084,0;6.7081,-5.1982,0;4.5541,-4.1121,0;9.7933,-1.3308,0;10.7452,-1.0242,0;10.4225,-1.6534,0;11.0678,-.3951,0;10.7613,.5568,0;11.3905,.2341,0;9.8675,2.8954,0;9.561,3.8473,0;10.1902,3.5246,0;8.9319,4.17,0;7.98,3.8635,0;8.3027,4.4927,0;2.5268,-6.2717,0;1.5758,-6.5807,0;2.2058,-6.9017,0;6.1142,-1.3241,0;7.066,-1.0176,0;2.759,-2.1314,0;3.71,-1.8224,0;-2.9595,-5.5663,0;-3.2685,-4.6152,0;-2.0085,-5.2573,0;-2.3174,-4.3062,0;6.4207,-2.276,0;9.1641,-1.0081,0;3.698,-3.4035,0;9.5449,2.2662,0;1.2789,-4.0485,0;-1.0574,-4.9483,0;9.8095,.2503,0;8.2865,2.9116,0;1.2668,-5.6296,0;2.8483,1.7924,0;8.0118,1.3177,0;7.7464,2.142,0;4.5985,-2.1299,0;8.2192,-2.1518,0;8.2155,.525,0;2.756,-4.5496,0;-.1568,-3.6748,0;5.4666,3.7311,0;-5.2838,-4.885,0;-1.0062,-2.3031,0;3.065,-5.5007,0;
Duplicates	ChEBI180556_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p0.sdf