CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111388 (12402)

Formula C₄₄H₅₈N₈O₆

MW 794.99

InChIKey JTYPFHFYYWQMCY-VXHCMFKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 119

Rotat_Bonds 27

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.57

logP 5.2492

PSA 189.12

MR 222.306

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.70638

PM7_Total_Energy_ev -9449.99144

PM7_Electronic_Energy_ev -128631.13592

PM7_Dipole_Debye 8.57649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 692.75

PM7_COSMO_Volue_cubic_ang 1035.89

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 2.91125710158883

OPENEYE_Name (2~{R})-~{N}-[(1~{S},2~{S},3~{S},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[methyl(3-pyridylmethyl)carbamoyl]amino]butanamide

SMILES c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)C(C(C)C)NC(=O)N(C)Cc4cccnc4

Canonical_SMILES O[C@H]([C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1)O)[C@@H](NC(=O)[C@@H](C(C)C)NC(=O)N(Cc1cccnc1)C)Cc1ccccc1

InChI 1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-20-15-22-45-26-33)41(55)47-35(24-31-16-9-7-10-17-31)39(53)40(54)36(25-32-18-11-8-12-19-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-21-13-14-23-46-34/h7-23,26,29-30,35-40,53-54H,24-25,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/f/h47-50H

InChI_3D 1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-20-15-22-45-26-33)41(55)47-35(24-31-16-9-7-10-17-31)39(53)40(54)36(25-32-18-11-8-12-19-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-21-13-14-23-46-34/h7-23,26,29-30,35-40,53-54H,24-25,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37+,38-,39-,40-/m0/s1

AuxInfo 1/1/N:27,28,29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,33,34,18,35,36,39,40,19,20,21,22,41,42,37,38,43,44,23,24,25,26,45,46,47,48,49,50,51,52,57,58,53,54,55,56/E:(1,2)(3,4)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;s3;d4;s5;d6;d9;s7;s9;s8;;d10s11;d12s13;s14d18;d15;;;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s37;s29s30s38;s33;s34;s41;s42s43;d16s18;d17s22;s23s41;s24s42;s25s37;s26s38;s25s31s35;s26s32s36;d23;d24;d25;d26;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s57;s58;/rC:11.8133,5.6756,0;3.0886,6.1084,0;10.8132,5.6814,0;12.3132,4.8095,0;3.0827,5.1084,0;3.9547,6.6084,0;;-.8675,.4975,0;12.0036,-5.8633,0;10.3081,4.8124,0;11.8081,3.9405,0;3.9518,4.6032,0;4.8237,6.1032,0;11.5099,-4.9936,0;.8675,.4975,0;13.0087,-5.8677,0;-.8675,1.5027,0;13.0164,-4.1327,0;10.8029,3.9375,0;4.8267,5.0981,0;12.0112,-4.1283,0;.8675,1.5027,0;10.6594,.7059,0;5.7016,2.8545,0;11.5189,-1.5287,0;3.467,1.995,0;12.8911,.5653,0;13.2531,-.8018,0;5.5611,.6228,0;4.194,.2608,0;10.0163,-2.3903,0;2.6054,3.4976,0;10.3004,3.073,0;6.3396,4.2186,0;11.5137,-3.2608,0;1.735,2.0001,0;11.524,.2033,0;5.1991,1.9899,0;12.3885,-.2992,0;4.6965,1.1254,0;9.7978,2.2084,0;7.2042,3.7161,0;8.9333,2.711,0;8.0687,3.2135,0;13.5203,-5.0024,0;0,2.0104,0;10.6624,1.7059,0;6.7016,2.8515,0;11.0214,-.6612,0;4.3345,2.4925,0;11.0163,-2.3933,0;2.6025,2.4976,0;9.7919,.2084,0;5.2042,3.722,0;12.5189,-1.5317,0;3.4641,.995,0;8.4307,1.8464,0;8.5713,4.0781,0;12.0645,6.1079,0;2.6563,6.3597,0;10.5652,6.1155,0;12.8132,4.8088,0;2.6486,4.8603,0;3.9554,7.1084,0;0,-.5,0;-1.3001,.2469,0;11.751,-6.2948,0;9.8081,4.8153,0;12.0581,3.5075,0;3.9488,4.1032,0;5.2567,6.3532,0;11.0099,-4.9914,0;1.3001,.2469,0;13.2556,-6.3025,0;-1.3012,1.7514,0;13.267,-3.7001,0;12.4588,.8166,0;13.3233,.314,0;13.1423,.9976,0;13.5043,-.3695,0;13.0018,-1.2341,0;13.6853,-1.0531,0;5.8124,1.0551,0;5.3098,.1905,0;5.9933,.3715,0;4.6263,.0096,0;3.9427,-.1714,0;3.7617,.5121,0;10.0178,-1.8903,0;10.0148,-2.8903,0;9.5163,-2.3889,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;9.8681,3.3242,0;10.7327,2.8217,0;6.0884,3.7863,0;6.5909,4.6509,0;11.9475,-3.0121,0;11.08,-3.5095,0;1.9837,1.5664,0;1.4863,2.4339,0;11.7752,.6356,0;5.6314,1.7386,0;12.1372,-.7315,0;4.2643,1.3767,0;9.5465,1.7761,0;7.4555,4.1483,0;9.1846,3.1432,0;7.8175,2.7812,0;11.0961,1.9546,0;6.9504,2.4178,0;10.5214,-.6598,0;4.336,2.9925,0;8.6794,1.4127,0;8.3226,4.5118,0;

Duplicates CHEMBL111388

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.sdf

Formula	C₄₄H₅₈N₈O₆
MW	794.99
InChIKey	JTYPFHFYYWQMCY-VXHCMFKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	119
Rotat_Bonds	27
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.57
logP	5.2492
PSA	189.12
MR	222.306
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.70638
PM7_Total_Energy_ev	-9449.99144
PM7_Electronic_Energy_ev	-128631.13592
PM7_Dipole_Debye	8.57649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	692.75
PM7_COSMO_Volue_cubic_ang	1035.89
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	2.91125710158883
OPENEYE_Name	(2~{R})-~{N}-[(1~{S},2~{S},3~{S},4~{S})-1-benzyl-2,3-dihydroxy-4-[[(2~{S})-3-methyl-2-[[methyl(2-pyridylmethyl)carbamoyl]amino]butanoyl]amino]-5-phenyl-pentyl]-3-methyl-2-[[methyl(3-pyridylmethyl)carbamoyl]amino]butanamide
SMILES	c1ccc(cc1)CC(C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)C(C(C)C)NC(=O)N(C)Cc4cccnc4
Canonical_SMILES	O[C@H]([C@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccn1)C)Cc1ccccc1)O)[C@@H](NC(=O)[C@@H](C(C)C)NC(=O)N(Cc1cccnc1)C)Cc1ccccc1
InChI	1/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-20-15-22-45-26-33)41(55)47-35(24-31-16-9-7-10-17-31)39(53)40(54)36(25-32-18-11-8-12-19-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-21-13-14-23-46-34/h7-23,26,29-30,35-40,53-54H,24-25,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/f/h47-50H
InChI_3D	1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-20-15-22-45-26-33)41(55)47-35(24-31-16-9-7-10-17-31)39(53)40(54)36(25-32-18-11-8-12-19-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-21-13-14-23-46-34/h7-23,26,29-30,35-40,53-54H,24-25,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37+,38-,39-,40-/m0/s1
AuxInfo	1/1/N:27,28,29,30,31,32,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,33,34,18,35,36,39,40,19,20,21,22,41,42,37,38,43,44,23,24,25,26,45,46,47,48,49,50,51,52,57,58,53,54,55,56/E:(1,2)(3,4)(9,10)(11,12)(16,17)(18,19)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;;s3;d4;s5;d6;d9;s7;s9;s8;;d10s11;d12s13;s14d18;d15;;;;;;;;;;;s19;s20;s21;s22;s23;s24;s27s28s37;s29s30s38;s33;s34;s41;s42s43;d16s18;d17s22;s23s41;s24s42;s25s37;s26s38;s25s31s35;s26s32s36;d23;d24;d25;d26;s43;s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s42;s43;s44;s47;s48;s49;s50;s57;s58;/rC:11.8133,5.6756,0;3.0886,6.1084,0;10.8132,5.6814,0;12.3132,4.8095,0;3.0827,5.1084,0;3.9547,6.6084,0;;-.8675,.4975,0;12.0036,-5.8633,0;10.3081,4.8124,0;11.8081,3.9405,0;3.9518,4.6032,0;4.8237,6.1032,0;11.5099,-4.9936,0;.8675,.4975,0;13.0087,-5.8677,0;-.8675,1.5027,0;13.0164,-4.1327,0;10.8029,3.9375,0;4.8267,5.0981,0;12.0112,-4.1283,0;.8675,1.5027,0;10.6594,.7059,0;5.7016,2.8545,0;11.5189,-1.5287,0;3.467,1.995,0;12.8911,.5653,0;13.2531,-.8018,0;5.5611,.6228,0;4.194,.2608,0;10.0163,-2.3903,0;2.6054,3.4976,0;10.3004,3.073,0;6.3396,4.2186,0;11.5137,-3.2608,0;1.735,2.0001,0;11.524,.2033,0;5.1991,1.9899,0;12.3885,-.2992,0;4.6965,1.1254,0;9.7978,2.2084,0;7.2042,3.7161,0;8.9333,2.711,0;8.0687,3.2135,0;13.5203,-5.0024,0;0,2.0104,0;10.6624,1.7059,0;6.7016,2.8515,0;11.0214,-.6612,0;4.3345,2.4925,0;11.0163,-2.3933,0;2.6025,2.4976,0;9.7919,.2084,0;5.2042,3.722,0;12.5189,-1.5317,0;3.4641,.995,0;8.4307,1.8464,0;8.5713,4.0781,0;12.0645,6.1079,0;2.6563,6.3597,0;10.5652,6.1155,0;12.8132,4.8088,0;2.6486,4.8603,0;3.9554,7.1084,0;0,-.5,0;-1.3001,.2469,0;11.751,-6.2948,0;9.8081,4.8153,0;12.0581,3.5075,0;3.9488,4.1032,0;5.2567,6.3532,0;11.0099,-4.9914,0;1.3001,.2469,0;13.2556,-6.3025,0;-1.3012,1.7514,0;13.267,-3.7001,0;12.4588,.8166,0;13.3233,.314,0;13.1423,.9976,0;13.5043,-.3695,0;13.0018,-1.2341,0;13.6853,-1.0531,0;5.8124,1.0551,0;5.3098,.1905,0;5.9933,.3715,0;4.6263,.0096,0;3.9427,-.1714,0;3.7617,.5121,0;10.0178,-1.8903,0;10.0148,-2.8903,0;9.5163,-2.3889,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;9.8681,3.3242,0;10.7327,2.8217,0;6.0884,3.7863,0;6.5909,4.6509,0;11.9475,-3.0121,0;11.08,-3.5095,0;1.9837,1.5664,0;1.4863,2.4339,0;11.7752,.6356,0;5.6314,1.7386,0;12.1372,-.7315,0;4.2643,1.3767,0;9.5465,1.7761,0;7.4555,4.1483,0;9.1846,3.1432,0;7.8175,2.7812,0;11.0961,1.9546,0;6.9504,2.4178,0;10.5214,-.6598,0;4.336,2.9925,0;8.6794,1.4127,0;8.3226,4.5118,0;
Duplicates	CHEMBL111388
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111388.sdf