CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112180_p0 (13331)

Formula C₃₆H₄₂N₄O₆

MW 626.75

InChIKey MTAVQVITWBDOLI-IOHDNKISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.59

logP 5.4594

PSA 144.91

MR 179.915

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.11804

PM7_Total_Energy_ev -7506.25913

PM7_Electronic_Energy_ev -84005.24398

PM7_Dipole_Debye 5.0554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 587.55

PM7_COSMO_Volue_cubic_ang 805.14

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.2005

PM7_Electronigativity_ev 5.2005

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 3.7495078677388047

OPENEYE_Name (2~{R})-6-(1,3-dioxoisoindolin-2-yl)-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]hexanoic acid

SMILES c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCCCN3C(=O)c4ccccc4C3=O

Canonical_SMILES CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C

InChI 1/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/f/h37,39,45H

InChI_3D 1S/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/t29-,30+,31-/m0/s1

AuxInfo 1/1/N:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,45,46/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)(45,46)/F:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,46,45/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;s28;s28;;s29;s21s31;s22s27;s23s30;s24s25s31;s19s20s32;s18s21;s22s33;s34s35;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s46;/rC:14.1402,3.8772,0;10.6246,5.7341,0;;0,-1.0058,0;13.2756,4.3797,0;14.1432,2.8772,0;10.6275,4.7341,0;9.7599,6.2366,0;.868,.5079,0;.868,-1.5037,0;12.4051,3.8771,0;13.2727,2.3746,0;9.757,4.2314,0;8.8894,5.7339,0;1.736,0,0;1.736,-1.0071,0;12.3992,2.8719,0;8.8836,4.7288,0;2.6938,.311,0;2.6938,-1.3184,0;8.0176,3.2287,0;8.6517,1.8627,0;8.2859,-1.5033,0;4.9196,2.5946,0;4.5536,1.2285,0;10.8837,1.9968,0;10.0177,1.4968,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;6.2856,2.2286,0;4.2858,-.5035,0;7.1516,2.7287,0;9.1517,.9967,0;8.2858,-.5033,0;5.4196,1.7286,0;3.2858,-.5036,0;8.0176,4.2287,0;7.6517,1.8627,0;8.2857,.4967,0;3.0029,1.262,0;3.0028,-2.2695,0;8.8837,2.7288,0;9.1516,2.7288,0;7.4199,-2.0034,0;9.1519,-2.0033,0;14.5732,4.1273,0;11.0576,5.9841,0;-.4337,.2487,0;-.4327,-1.2564,0;13.2763,4.8797,0;14.5766,2.6279,0;11.0609,4.4847,0;9.7606,6.7366,0;.868,1.0079,0;.8677,-2.0037,0;11.9728,4.1283,0;13.2742,1.8746,0;9.7585,3.7314,0;8.4572,5.9852,0;5.3526,2.8446,0;4.4866,2.3445,0;4.6696,3.0276,0;4.3036,1.6615,0;4.8037,.7955,0;4.1206,.9785,0;10.6337,2.4298,0;11.1338,1.5638,0;9.7677,1.9298,0;10.2678,1.0638,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.0356,2.6616,0;6.5357,1.7956,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.9016,3.1617,0;9.4018,.5637,0;8.7858,-.5033,0;5.6697,1.2956,0;7.5845,4.4787,0;7.4017,1.4297,0;7.8527,.7467,0;9.1519,-2.5033,0;

Duplicates CHEMBL112180_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.sdf

Formula	C₃₆H₄₂N₄O₆
MW	626.75
InChIKey	MTAVQVITWBDOLI-IOHDNKISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.59
logP	5.4594
PSA	144.91
MR	179.915
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.11804
PM7_Total_Energy_ev	-7506.25913
PM7_Electronic_Energy_ev	-84005.24398
PM7_Dipole_Debye	5.0554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	587.55
PM7_COSMO_Volue_cubic_ang	805.14
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.2005
PM7_Electronigativity_ev	5.2005
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	3.7495078677388047
OPENEYE_Name	(2~{R})-6-(1,3-dioxoisoindolin-2-yl)-2-[[(1~{S})-1-[[(1~{S})-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl]-3-phenyl-propyl]amino]hexanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)NC(C(=O)Nc2ccccc2)CC(C)C)NC(C(=O)O)CCCCN3C(=O)c4ccccc4C3=O
Canonical_SMILES	CC(C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)CCCCN1C(=O)c2c(C1=O)cccc2)CCc1ccccc1)C
InChI	1/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/f/h37,39,45H
InChI_3D	1S/C36H42N4O6/c1-24(2)23-31(33(42)37-26-15-7-4-8-16-26)39-32(41)29(21-20-25-13-5-3-6-14-25)38-30(36(45)46)19-11-12-22-40-34(43)27-17-9-10-18-28(27)35(40)44/h3-10,13-18,24,29-31,38H,11-12,19-23H2,1-2H3,(H,37,42)(H,39,41)(H,45,46)/t29-,30+,31-/m0/s1
AuxInfo	1/1/N:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,45,46/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)(45,46)/F:24,25,1,2,5,6,7,8,3,4,28,29,11,12,13,14,9,10,30,26,27,32,31,36,17,18,15,16,34,35,33,22,21,19,20,23,38,40,39,37,44,43,41,42,46,45/E:(1,2)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(27,28)(34,35)(43,44)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;s15;s16;;;;;;s17;s26;;s28;s28;;s29;s21s31;s22s27;s23s30;s24s25s31;s19s20s32;s18s21;s22s33;s34s35;d19;d20;d21;d22;d23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s40;s46;/rC:14.1402,3.8772,0;10.6246,5.7341,0;;0,-1.0058,0;13.2756,4.3797,0;14.1432,2.8772,0;10.6275,4.7341,0;9.7599,6.2366,0;.868,.5079,0;.868,-1.5037,0;12.4051,3.8771,0;13.2727,2.3746,0;9.757,4.2314,0;8.8894,5.7339,0;1.736,0,0;1.736,-1.0071,0;12.3992,2.8719,0;8.8836,4.7288,0;2.6938,.311,0;2.6938,-1.3184,0;8.0176,3.2287,0;8.6517,1.8627,0;8.2859,-1.5033,0;4.9196,2.5946,0;4.5536,1.2285,0;10.8837,1.9968,0;10.0177,1.4968,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;6.2856,2.2286,0;4.2858,-.5035,0;7.1516,2.7287,0;9.1517,.9967,0;8.2858,-.5033,0;5.4196,1.7286,0;3.2858,-.5036,0;8.0176,4.2287,0;7.6517,1.8627,0;8.2857,.4967,0;3.0029,1.262,0;3.0028,-2.2695,0;8.8837,2.7288,0;9.1516,2.7288,0;7.4199,-2.0034,0;9.1519,-2.0033,0;14.5732,4.1273,0;11.0576,5.9841,0;-.4337,.2487,0;-.4327,-1.2564,0;13.2763,4.8797,0;14.5766,2.6279,0;11.0609,4.4847,0;9.7606,6.7366,0;.868,1.0079,0;.8677,-2.0037,0;11.9728,4.1283,0;13.2742,1.8746,0;9.7585,3.7314,0;8.4572,5.9852,0;5.3526,2.8446,0;4.4866,2.3445,0;4.6696,3.0276,0;4.3036,1.6615,0;4.8037,.7955,0;4.1206,.9785,0;10.6337,2.4298,0;11.1338,1.5638,0;9.7677,1.9298,0;10.2678,1.0638,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;6.0356,2.6616,0;6.5357,1.7956,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.9016,3.1617,0;9.4018,.5637,0;8.7858,-.5033,0;5.6697,1.2956,0;7.5845,4.4787,0;7.4017,1.4297,0;7.8527,.7467,0;9.1519,-2.5033,0;
Duplicates	CHEMBL112180_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112180_p0.sdf