CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100519 (535)

Formula C₃₁H₃₆N₄O₆

MW 560.65

InChIKey CLEAZBBIJLPKIP-HVCJIXDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 4.9157

PSA 137.07

MR 156.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.49065

PM7_Total_Energy_ev -6810.91979

PM7_Electronic_Energy_ev -65741.38866

PM7_Dipole_Debye 5.44648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 576.6

PM7_COSMO_Volue_cubic_ang 691.65

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.4274214818827495

OPENEYE_Name (3~{S})-3-[[2-[3-methoxypropyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]acetyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)C(CC(=O)O)NC(=O)CN(C(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C)CCCOC

Canonical_SMILES COCCCN(C(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(=O)N[C@H](c1ccccc1)CC(=O)O

InChI 1/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/f/h32-34,38H

InChI_3D 1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,28,8,6,7,11,9,10,12,13,29,30,25,27,26,16,14,15,17,18,31,20,19,21,22,32,34,33,35,37,36,38,40,39,41/E:(4,5)(10,11)(13,14)(15,16)(38,39)/F:23,24,1,2,3,4,5,28,8,6,7,11,9,10,12,13,29,30,25,27,26,16,14,15,17,18,31,20,19,21,22,32,34,33,35,37,36,40,38,39,41/E:(4,5)(10,11)(13,14)(15,16)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;s14s19;s20;s21;;s28;s28;s15s27;s17s22;s18s22;s20s31;s19s26s29;d19;d20;d21;d22;s21;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7411,16.526,0;-1.744,15.526,0;-.8675,1.5027,0;.8675,1.5027,0;-.8765,17.0285,0;2.5996,11.0079,0;.8646,11.0079,0;-.8734,15.0234,0;2.5996,12.0131,0;.8646,12.0131,0;1.7321,10.5104,0;0,2.0104,0;-.0059,16.5259,0;1.7321,12.5208,0;0,15.5208,0;1.7321,7.7604,0;.866,5.2604,0;-2,3.7604,0;.866,14.0208,0;.8586,17.0285,0;-3.4641,9.7604,0;1.7321,8.7604,0;.866,6.2604,0;-1,3.7604,0;-.866,8.2604,0;0,7.7604,0;-1.7321,8.7604,0;0,3.7604,0;1.7321,13.5208,0;.866,15.0208,0;0,4.7604,0;.866,7.2604,0;2.5981,7.2604,0;1.7321,4.7604,0;-2.5,4.6264,0;0,13.5208,0;-2.5,2.8944,0;-2.5981,9.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1741,16.776,0;-2.1773,15.2766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8772,17.5285,0;3.0322,10.7573,0;.4319,10.7573,0;-.8749,14.5234,0;3.0333,12.2618,0;.4308,12.2618,0;1.1099,16.5962,0;.6073,17.4608,0;1.2909,17.2798,0;-3.7141,9.3274,0;-3.2141,10.1934,0;-3.8971,10.0104,0;1.2321,8.7604,0;2.2321,8.7604,0;.366,6.2604,0;1.366,6.2604,0;-1,4.2604,0;-1,3.2604,0;-1.116,7.8274,0;-.616,8.6934,0;.25,8.1934,0;-.25,7.3274,0;-1.9821,8.3274,0;-1.4821,9.1934,0;.5,3.7604,0;2.1651,13.7708,0;1.299,15.2708,0;-.433,5.0104,0;-3,2.8944,0;

Duplicates CHEMBL100519

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.sdf

Formula	C₃₁H₃₆N₄O₆
MW	560.65
InChIKey	CLEAZBBIJLPKIP-HVCJIXDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	4.9157
PSA	137.07
MR	156.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.49065
PM7_Total_Energy_ev	-6810.91979
PM7_Electronic_Energy_ev	-65741.38866
PM7_Dipole_Debye	5.44648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	576.6
PM7_COSMO_Volue_cubic_ang	691.65
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.4274214818827495
OPENEYE_Name	(3~{S})-3-[[2-[3-methoxypropyl-[2-[4-(o-tolylcarbamoylamino)phenyl]acetyl]amino]acetyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(CC(=O)O)NC(=O)CN(C(=O)Cc2ccc(cc2)NC(=O)Nc3ccccc3C)CCCOC
Canonical_SMILES	COCCCN(C(=O)Cc1ccc(cc1)NC(=O)Nc1ccccc1C)CC(=O)N[C@H](c1ccccc1)CC(=O)O
InChI	1/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/f/h32-34,38H
InChI_3D	1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,28,8,6,7,11,9,10,12,13,29,30,25,27,26,16,14,15,17,18,31,20,19,21,22,32,34,33,35,37,36,38,40,39,41/E:(4,5)(10,11)(13,14)(15,16)(38,39)/F:23,24,1,2,3,4,5,28,8,6,7,11,9,10,12,13,29,30,25,27,26,16,14,15,17,18,31,20,19,21,22,32,34,33,35,37,36,40,38,39,41/E:(4,5)(10,11)(13,14)(15,16)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;s9d10;d6s7;d8;s12d13;d11s16;;;;;s16;;s14s19;s20;s21;;s28;s28;s15s27;s17s22;s18s22;s20s31;s19s26s29;d19;d20;d21;d22;s21;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7411,16.526,0;-1.744,15.526,0;-.8675,1.5027,0;.8675,1.5027,0;-.8765,17.0285,0;2.5996,11.0079,0;.8646,11.0079,0;-.8734,15.0234,0;2.5996,12.0131,0;.8646,12.0131,0;1.7321,10.5104,0;0,2.0104,0;-.0059,16.5259,0;1.7321,12.5208,0;0,15.5208,0;1.7321,7.7604,0;.866,5.2604,0;-2,3.7604,0;.866,14.0208,0;.8586,17.0285,0;-3.4641,9.7604,0;1.7321,8.7604,0;.866,6.2604,0;-1,3.7604,0;-.866,8.2604,0;0,7.7604,0;-1.7321,8.7604,0;0,3.7604,0;1.7321,13.5208,0;.866,15.0208,0;0,4.7604,0;.866,7.2604,0;2.5981,7.2604,0;1.7321,4.7604,0;-2.5,4.6264,0;0,13.5208,0;-2.5,2.8944,0;-2.5981,9.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1741,16.776,0;-2.1773,15.2766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8772,17.5285,0;3.0322,10.7573,0;.4319,10.7573,0;-.8749,14.5234,0;3.0333,12.2618,0;.4308,12.2618,0;1.1099,16.5962,0;.6073,17.4608,0;1.2909,17.2798,0;-3.7141,9.3274,0;-3.2141,10.1934,0;-3.8971,10.0104,0;1.2321,8.7604,0;2.2321,8.7604,0;.366,6.2604,0;1.366,6.2604,0;-1,4.2604,0;-1,3.2604,0;-1.116,7.8274,0;-.616,8.6934,0;.25,8.1934,0;-.25,7.3274,0;-1.9821,8.3274,0;-1.4821,9.1934,0;.5,3.7604,0;2.1651,13.7708,0;1.299,15.2708,0;-.433,5.0104,0;-3,2.8944,0;
Duplicates	CHEMBL100519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100519.sdf