CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180556_p7 (96370)

Formula C₄₄H₅₉N₈O₁₂

MW 892

InChIKey CNYWVXYFCKFXLL-YJFQGXBWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 125

Number_Heavy_Atoms 64

Number_Rings 4

Number_Bonds 128

Rotat_Bonds 32

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 20

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 0.77

logP 1.2188

PSA 324.3

MR 237.754

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.56933

PM7_Total_Energy_ev -11236.05587

PM7_Electronic_Energy_ev -148936.72592

PM7_Dipole_Debye 76.74431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.308

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 763.21

PM7_COSMO_Volue_cubic_ang 1083.6

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 4.308

PM7_Energy_Gap_ev 3.056

PM7_Global_Hardness_ev 1.528

PM7_Global_Softness_ev 0.6544502617801047

PM7_Chemical_Potential_ev -2.78

PM7_Electronigativity_ev 2.78

PM7_Back_Donation_Energy_ev -0.382

PM7_Electrophilicity_ev 2.5289267015706804

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-azaniumyl-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]pentanedioate

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)[NH3+]

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)[NH3+])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)/p-1/fC44H59N8O12/h45,47-51H/q-1

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)/p+1/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:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s64;s47;/rC:;0,1.0058,0;.868,-.4978,0;-1.2624,-5.323,0;-1.8027,-3.6743,0;.868,1.5138,0;-2.2176,-5.6361,0;-2.7579,-3.9874,0;3.2858,.5023,0;1.736,-.0012,0;-1.0598,-4.3438,0;2.6938,-.3125,0;1.736,1.0058,0;-2.9702,-4.9699,0;2.3844,-4.2151,0;1.2261,-5.6993,0;-.2411,-6.0391,0;3.8524,-3.879,0;-1.1421,-7.2458,0;4.7566,-2.6747,0;4.9888,1.4656,0;6.8667,-1.0786,0;4.3443,-6.8679,0;4.5516,-5.8881,0;3.3497,-6.9708,0;3.6849,-5.3861,0;.5814,-8.1184,0;1.9935,-8.0408,0;-1.7318,-9.4027,0;-3.1438,-9.4803,0;6.986,-4.6822,0;.6032,-3.7987,0;3.2345,-1.9769,0;5.2977,.5146,0;5.6067,-.4365,0;.9146,-4.749,0;.5038,-6.7064,0;3.5435,-2.9279,0;-1.8094,-7.9906,0;5.4997,-3.3439,0;5.9157,-1.3876,0;1.2486,-7.3736,0;-2.4766,-8.7355,0;6.2429,-4.013,0;2.6938,1.3169,0;2.9387,-6.0588,0;-2.5542,-7.3234,0;2.5924,-3.2369,0;-.0356,-5.0604,0;-.1634,-7.4512,0;4.8306,-4.087,0;4.9646,-1.6966,0;1.4334,-4.524,0;.5588,-6.4441,0;-1.1913,-6.3506,0;3.1833,-4.6221,0;-1.4536,-6.2955,0;3.8056,-2.9837,0;5.6579,2.2087,0;7.6098,-1.7478,0;-3.9205,-5.2813,0;4.0106,1.6736,0;7.0747,-.1005,0;6.912,-3.2699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.8895,-5.6561,0;-1.6993,-3.1851,0;.868,2.0138,0;-2.3188,-6.1257,0;-3.1293,-3.6527,0;3.7858,.5023,0;4.8416,-6.9201,0;4.344,-7.3679,0;4.7552,-5.4314,0;5.0271,-6.0425,0;3.4539,-7.4599,0;2.8746,-7.1265,0;3.9791,-4.9818,0;.209,-7.7848,0;.9538,-8.4521,0;.2478,-8.4909,0;1.6599,-8.4133,0;2.3271,-7.6684,0;2.3659,-8.3745,0;-1.3981,-9.0303,0;-2.0654,-9.7751,0;-1.3593,-9.7363,0;-2.7714,-9.8139,0;-3.5163,-9.1467,0;-3.4775,-9.8527,0;7.3206,-4.3106,0;6.6514,-5.0538,0;7.3575,-5.0168,0;1.0783,-3.643,0;.4475,-3.3236,0;2.759,-2.1314,0;3.71,-1.8224,0;5.7733,.669,0;4.8222,.3601,0;6.0822,-.282,0;5.1312,-.591,0;1.3898,-4.5933,0;.8374,-6.3339,0;4.019,-2.7735,0;-1.4369,-8.3242,0;5.8343,-2.9723,0;6.0701,-1.8631,0;1.5823,-7.0012,0;-2.849,-8.4018,0;5.9083,-4.3846,0;2.8483,1.7924,0;-2.2206,-6.951,0;-2.8878,-7.6958,0;2.2208,-2.9023,0;-.4081,-4.7268,0;-.0077,-7.9263,0;4.9851,-4.5625,0;4.593,-1.362,0;-4.0232,-5.7706,0;6.7575,-2.7944,0;-2.9266,-6.9898,0;

Duplicates ChEBI180556_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.sdf

Formula	C₄₄H₅₉N₈O₁₂
MW	892
InChIKey	CNYWVXYFCKFXLL-YJFQGXBWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	125
Number_Heavy_Atoms	64
Number_Rings	4
Number_Bonds	128
Rotat_Bonds	32
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	20
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	0.77
logP	1.2188
PSA	324.3
MR	237.754
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.56933
PM7_Total_Energy_ev	-11236.05587
PM7_Electronic_Energy_ev	-148936.72592
PM7_Dipole_Debye	76.74431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.308
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	763.21
PM7_COSMO_Volue_cubic_ang	1083.6
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	4.308
PM7_Energy_Gap_ev	3.056
PM7_Global_Hardness_ev	1.528
PM7_Global_Softness_ev	0.6544502617801047
PM7_Chemical_Potential_ev	-2.78
PM7_Electronigativity_ev	2.78
PM7_Back_Donation_Energy_ev	-0.382
PM7_Electrophilicity_ev	2.5289267015706804
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-azaniumyl-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]pentanedioate
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)[NH3+]
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)[NH3+])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)/p-1/fC44H59N8O12/h45,47-51H/q-1
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)/p+1/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:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNNOOOOOOOOOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s64;s47;/rC:;0,1.0058,0;.868,-.4978,0;-1.2624,-5.323,0;-1.8027,-3.6743,0;.868,1.5138,0;-2.2176,-5.6361,0;-2.7579,-3.9874,0;3.2858,.5023,0;1.736,-.0012,0;-1.0598,-4.3438,0;2.6938,-.3125,0;1.736,1.0058,0;-2.9702,-4.9699,0;2.3844,-4.2151,0;1.2261,-5.6993,0;-.2411,-6.0391,0;3.8524,-3.879,0;-1.1421,-7.2458,0;4.7566,-2.6747,0;4.9888,1.4656,0;6.8667,-1.0786,0;4.3443,-6.8679,0;4.5516,-5.8881,0;3.3497,-6.9708,0;3.6849,-5.3861,0;.5814,-8.1184,0;1.9935,-8.0408,0;-1.7318,-9.4027,0;-3.1438,-9.4803,0;6.986,-4.6822,0;.6032,-3.7987,0;3.2345,-1.9769,0;5.2977,.5146,0;5.6067,-.4365,0;.9146,-4.749,0;.5038,-6.7064,0;3.5435,-2.9279,0;-1.8094,-7.9906,0;5.4997,-3.3439,0;5.9157,-1.3876,0;1.2486,-7.3736,0;-2.4766,-8.7355,0;6.2429,-4.013,0;2.6938,1.3169,0;2.9387,-6.0588,0;-2.5542,-7.3234,0;2.5924,-3.2369,0;-.0356,-5.0604,0;-.1634,-7.4512,0;4.8306,-4.087,0;4.9646,-1.6966,0;1.4334,-4.524,0;.5588,-6.4441,0;-1.1913,-6.3506,0;3.1833,-4.6221,0;-1.4536,-6.2955,0;3.8056,-2.9837,0;5.6579,2.2087,0;7.6098,-1.7478,0;-3.9205,-5.2813,0;4.0106,1.6736,0;7.0747,-.1005,0;6.912,-3.2699,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.8895,-5.6561,0;-1.6993,-3.1851,0;.868,2.0138,0;-2.3188,-6.1257,0;-3.1293,-3.6527,0;3.7858,.5023,0;4.8416,-6.9201,0;4.344,-7.3679,0;4.7552,-5.4314,0;5.0271,-6.0425,0;3.4539,-7.4599,0;2.8746,-7.1265,0;3.9791,-4.9818,0;.209,-7.7848,0;.9538,-8.4521,0;.2478,-8.4909,0;1.6599,-8.4133,0;2.3271,-7.6684,0;2.3659,-8.3745,0;-1.3981,-9.0303,0;-2.0654,-9.7751,0;-1.3593,-9.7363,0;-2.7714,-9.8139,0;-3.5163,-9.1467,0;-3.4775,-9.8527,0;7.3206,-4.3106,0;6.6514,-5.0538,0;7.3575,-5.0168,0;1.0783,-3.643,0;.4475,-3.3236,0;2.759,-2.1314,0;3.71,-1.8224,0;5.7733,.669,0;4.8222,.3601,0;6.0822,-.282,0;5.1312,-.591,0;1.3898,-4.5933,0;.8374,-6.3339,0;4.019,-2.7735,0;-1.4369,-8.3242,0;5.8343,-2.9723,0;6.0701,-1.8631,0;1.5823,-7.0012,0;-2.849,-8.4018,0;5.9083,-4.3846,0;2.8483,1.7924,0;-2.2206,-6.951,0;-2.8878,-7.6958,0;2.2208,-2.9023,0;-.4081,-4.7268,0;-.0077,-7.9263,0;4.9851,-4.5625,0;4.593,-1.362,0;-4.0232,-5.7706,0;6.7575,-2.7944,0;-2.9266,-6.9898,0;
Duplicates	ChEBI180556_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180556_p7.sdf