CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103185_p0 (3292)

Formula C₃₆H₇₀N₁₀O₈

MW 771.01

InChIKey IGYQYXPHGVMORY-LRPOVMJPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 123

Rotat_Bonds 36

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 18

HB_Donor 11

HB_Acceptor 8

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.07

logP 3.9727

PSA 315.98

MR 205.778

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.85758

PM7_Total_Energy_ev -9596.1337

PM7_Electronic_Energy_ev -114883.4401

PM7_Dipole_Debye 1.2418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev 0.332

PM7_COSMO_Area_square_ang 839.47

PM7_COSMO_Volue_cubic_ang 1026.29

PM7_Electron_Affinity_ev -0.332

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 9.845

PM7_Global_Hardness_ev 4.9225

PM7_Global_Softness_ev 0.2031488065007618

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.230625

PM7_Electrophilicity_ev 2.14044593702387

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid

SMILES C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(C)C)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CC(C)C)C

InChI 1/C36H70N10O8/c1-21(2)19-28(45-31(48)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)32(49)44-27(15-9-12-18-39)33(50)46-29(20-22(3)4)35(52)42-24(6)36(53)54/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,53,54)/f/h41-46,53H

InChI_3D 1S/C36H70N10O8/c1-21(2)19-28(45-31(48)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)32(49)44-27(15-9-12-18-39)33(50)46-29(20-22(3)4)35(52)42-24(6)36(53)54/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,53,54)/t23-,24-,25-,26-,27-,28-,29-/m0/s1

AuxInfo 1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,34,29,30,31,32,33,1,2,3,4,5,6,7,37,38,39,40,41,46,42,43,44,45,47,48,49,50,51,52,53,54/E:(1,2)(3,4)(53,54)/F:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,34,29,30,31,32,33,1,2,3,4,5,6,7,37,38,39,40,41,46,42,43,44,45,47,48,49,50,51,52,54,53/E:(1,2)(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s22;s5s23;s6s24;s7s9;s10s11s23;s12s13s24;s25;s26;s27;s29;s5s28;s1s30;s3s31;s2s32;s4s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s54;/rC:;2.9641,-2.866,0;.5,2.5981,0;1.134,3.9641,0;.366,-2.366,0;-.2321,4.5981,0;-2.232,6.3301,0;-1.366,-.366,0;-2.5981,4.9641,0;1.0981,-5.0981,0;-.268,-5.4641,0;2.134,6.6962,0;1.7679,8.0622,0;5.5622,-4.366,0;-1.7321,2.7321,0;3.7321,2.4641,0;6.4282,-4.866,0;-2.5981,3.2321,0;4.5981,1.9641,0;4.6962,-3.866,0;-.866,2.2321,0;2.866,2.9641,0;.7321,-3.7321,0;.7679,6.3301,0;7.2942,-5.366,0;-3.0981,2.366,0;5.4641,1.4641,0;-.5,-.866,0;3.8301,-3.366,0;0,1.7321,0;2,3.4641,0;1.2321,-2.866,0;.2679,5.4641,0;-1.7321,5.4641,0;.2321,-4.5981,0;1.2679,7.1962,0;8.1603,-5.866,0;-3.5981,1.5,0;6.3301,.9641,0;4.3301,-2.5,0;.366,-1.366,0;-.5,.866,0;1.5,2.5981,0;2.0981,-3.366,0;1.134,4.9641,0;-1.2321,4.5981,0;1,0,0;2.9641,-1.866,0;0,3.4641,0;.2679,3.4641,0;-.5,-2.866,0;.2679,3.732,0;-1.732,7.1962,0;-3.232,6.3301,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;-2.3481,4.5311,0;-2.8481,5.3971,0;-3.0311,4.7141,0;1.3481,-4.6651,0;.8481,-5.5311,0;1.5311,-5.3481,0;-.701,-5.2141,0;.1651,-5.7141,0;-.518,-5.8971,0;2.384,7.1292,0;1.884,6.2631,0;2.567,6.4462,0;1.3349,8.3122,0;2.201,7.8122,0;2.0179,8.4952,0;5.3122,-4.799,0;5.8122,-3.933,0;-1.9821,2.299,0;-1.4821,3.1651,0;3.9821,2.8971,0;3.4821,2.0311,0;6.1782,-5.299,0;6.6782,-4.433,0;-2.3481,3.6651,0;-3.0311,3.4821,0;4.8481,2.3971,0;4.3481,1.5311,0;4.4462,-4.299,0;4.9462,-3.433,0;-.616,2.6651,0;-1.116,1.799,0;2.616,2.5311,0;3.116,3.3971,0;.299,-3.4821,0;1.1651,-3.9821,0;1.201,6.0801,0;.3349,6.5801,0;7.0442,-5.799,0;7.5442,-4.933,0;-2.6651,2.116,0;-3.5311,2.616,0;5.7141,1.8971,0;5.2141,1.0311,0;-.75,-1.299,0;3.5801,-3.799,0;.433,1.4821,0;2.25,3.8971,0;1.4821,-2.433,0;-.1651,5.7141,0;-1.299,5.7141,0;-.201,-4.3481,0;.8349,7.4462,0;8.1603,-6.366,0;8.5933,-5.616,0;-3.3481,1.067,0;-4.0981,1.5,0;6.7631,1.2141,0;6.3301,.4641,0;4.0801,-2.067,0;4.8301,-2.5,0;.799,-1.116,0;-1,.866,0;1.75,2.1651,0;2.0981,-3.866,0;1.567,5.2141,0;-1.4821,4.1651,0;-3.482,6.7631,0;

Duplicates CHEMBL103185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.sdf

Formula	C₃₆H₇₀N₁₀O₈
MW	771.01
InChIKey	IGYQYXPHGVMORY-LRPOVMJPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	123
Rotat_Bonds	36
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	18
HB_Donor	11
HB_Acceptor	8
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.07
logP	3.9727
PSA	315.98
MR	205.778
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.85758
PM7_Total_Energy_ev	-9596.1337
PM7_Electronic_Energy_ev	-114883.4401
PM7_Dipole_Debye	1.2418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	0.332
PM7_COSMO_Area_square_ang	839.47
PM7_COSMO_Volue_cubic_ang	1026.29
PM7_Electron_Affinity_ev	-0.332
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	9.845
PM7_Global_Hardness_ev	4.9225
PM7_Global_Softness_ev	0.2031488065007618
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.230625
PM7_Electrophilicity_ev	2.14044593702387
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]propanoic acid
SMILES	C(=O)(C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)N)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(C)C)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)CC(C)C)C
InChI	1/C36H70N10O8/c1-21(2)19-28(45-31(48)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)32(49)44-27(15-9-12-18-39)33(50)46-29(20-22(3)4)35(52)42-24(6)36(53)54/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,53,54)/f/h41-46,53H
InChI_3D	1S/C36H70N10O8/c1-21(2)19-28(45-31(48)25(40)13-7-10-16-37)34(51)41-23(5)30(47)43-26(14-8-11-17-38)32(49)44-27(15-9-12-18-39)33(50)46-29(20-22(3)4)35(52)42-24(6)36(53)54/h21-29H,7-20,37-40H2,1-6H3,(H,41,51)(H,42,52)(H,43,47)(H,44,49)(H,45,48)(H,46,50)(H,53,54)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
AuxInfo	1/1/N:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,34,29,30,31,32,33,1,2,3,4,5,6,7,37,38,39,40,41,46,42,43,44,45,47,48,49,50,51,52,53,54/E:(1,2)(3,4)(53,54)/F:10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,25,26,27,23,24,35,36,28,34,29,30,31,32,33,1,2,3,4,5,6,7,37,38,39,40,41,46,42,43,44,45,47,48,49,50,51,52,54,53/E:(1,2)(3,4)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s14;s15;s16;s14;s15;s16;;;s17;s18;s19;s1s8;s2s20;s3s21;s4s22;s5s23;s6s24;s7s9;s10s11s23;s12s13s24;s25;s26;s27;s29;s5s28;s1s30;s3s31;s2s32;s4s33;s6s34;d1;d2;d3;d4;d5;d6;d7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s54;/rC:;2.9641,-2.866,0;.5,2.5981,0;1.134,3.9641,0;.366,-2.366,0;-.2321,4.5981,0;-2.232,6.3301,0;-1.366,-.366,0;-2.5981,4.9641,0;1.0981,-5.0981,0;-.268,-5.4641,0;2.134,6.6962,0;1.7679,8.0622,0;5.5622,-4.366,0;-1.7321,2.7321,0;3.7321,2.4641,0;6.4282,-4.866,0;-2.5981,3.2321,0;4.5981,1.9641,0;4.6962,-3.866,0;-.866,2.2321,0;2.866,2.9641,0;.7321,-3.7321,0;.7679,6.3301,0;7.2942,-5.366,0;-3.0981,2.366,0;5.4641,1.4641,0;-.5,-.866,0;3.8301,-3.366,0;0,1.7321,0;2,3.4641,0;1.2321,-2.866,0;.2679,5.4641,0;-1.7321,5.4641,0;.2321,-4.5981,0;1.2679,7.1962,0;8.1603,-5.866,0;-3.5981,1.5,0;6.3301,.9641,0;4.3301,-2.5,0;.366,-1.366,0;-.5,.866,0;1.5,2.5981,0;2.0981,-3.366,0;1.134,4.9641,0;-1.2321,4.5981,0;1,0,0;2.9641,-1.866,0;0,3.4641,0;.2679,3.4641,0;-.5,-2.866,0;.2679,3.732,0;-1.732,7.1962,0;-3.232,6.3301,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;-2.3481,4.5311,0;-2.8481,5.3971,0;-3.0311,4.7141,0;1.3481,-4.6651,0;.8481,-5.5311,0;1.5311,-5.3481,0;-.701,-5.2141,0;.1651,-5.7141,0;-.518,-5.8971,0;2.384,7.1292,0;1.884,6.2631,0;2.567,6.4462,0;1.3349,8.3122,0;2.201,7.8122,0;2.0179,8.4952,0;5.3122,-4.799,0;5.8122,-3.933,0;-1.9821,2.299,0;-1.4821,3.1651,0;3.9821,2.8971,0;3.4821,2.0311,0;6.1782,-5.299,0;6.6782,-4.433,0;-2.3481,3.6651,0;-3.0311,3.4821,0;4.8481,2.3971,0;4.3481,1.5311,0;4.4462,-4.299,0;4.9462,-3.433,0;-.616,2.6651,0;-1.116,1.799,0;2.616,2.5311,0;3.116,3.3971,0;.299,-3.4821,0;1.1651,-3.9821,0;1.201,6.0801,0;.3349,6.5801,0;7.0442,-5.799,0;7.5442,-4.933,0;-2.6651,2.116,0;-3.5311,2.616,0;5.7141,1.8971,0;5.2141,1.0311,0;-.75,-1.299,0;3.5801,-3.799,0;.433,1.4821,0;2.25,3.8971,0;1.4821,-2.433,0;-.1651,5.7141,0;-1.299,5.7141,0;-.201,-4.3481,0;.8349,7.4462,0;8.1603,-6.366,0;8.5933,-5.616,0;-3.3481,1.067,0;-4.0981,1.5,0;6.7631,1.2141,0;6.3301,.4641,0;4.0801,-2.067,0;4.8301,-2.5,0;.799,-1.116,0;-1,.866,0;1.75,2.1651,0;2.0981,-3.866,0;1.567,5.2141,0;-1.4821,4.1651,0;-3.482,6.7631,0;
Duplicates	CHEMBL103185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103185_p0.sdf