CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110393 (11234)

Formula C₃₄H₃₄N₄O₅

MW 578.67

InChIKey BMVJOAJQNZSLIN-NHEIHEQTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.27

logP 5.3222

PSA 119.05

MR 168.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.04743

PM7_Total_Energy_ev -6856.97334

PM7_Electronic_Energy_ev -75352.70774

PM7_Dipole_Debye 4.45348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 504.87

PM7_COSMO_Volue_cubic_ang 707.14

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 2.79798623853211

OPENEYE_Name 2-[[(2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoic acid

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5C(=O)O)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(=O)O)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C

InChI 1/C34H34N4O5/c1-37(22-23-10-3-2-4-11-23)32(40)29(21-24-17-18-25-12-5-6-13-26(25)20-24)35-31(39)30-16-9-19-38(30)34(43)36-28-15-8-7-14-27(28)33(41)42/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,35,39)(H,36,43)(H,41,42)/f/h35-36,41H

InChI_3D 1S/C34H34N4O5/c1-37(22-23-10-3-2-4-11-23)32(40)29(21-24-17-18-25-12-5-6-13-26(25)20-24)35-31(39)30-16-9-19-38(30)34(43)36-28-15-8-7-14-27(28)33(41)42/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,35,39)(H,36,43)(H,41,42)/t29-,30-/m0/s1

AuxInfo 1/1/N:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,24,25,23,26,37,36,38,35,40,41,39,43,42/E:(3,4)(10,11)(41,42)/F:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,24,25,23,26,37,36,38,35,40,41,43,39,42/E:(3,4)(10,11)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;;s4;s5;d6;d10;s7;;d8s10;d9s16s17;d11;d12s13;s14d16;d15s19;s19;;;;;s27;s27;s24s28;;s21;s20;s25s32;s26s29s30;s22s26;s24s34;s25s31s33;d23;d24;d25;d26;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s36;s37;s43;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;-.3733,6.8017,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;-1.24,6.3028,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;-1.2385,5.2976,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-2.1052,4.7989,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.9705,5.3001,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-2.1066,3.7989,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;-.374,7.3017,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;-1.673,6.5528,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;-2.54,3.5495,0;

Duplicates CHEMBL110393

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.sdf

Formula	C₃₄H₃₄N₄O₅
MW	578.67
InChIKey	BMVJOAJQNZSLIN-NHEIHEQTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.27
logP	5.3222
PSA	119.05
MR	168.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.04743
PM7_Total_Energy_ev	-6856.97334
PM7_Electronic_Energy_ev	-75352.70774
PM7_Dipole_Debye	4.45348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	504.87
PM7_COSMO_Volue_cubic_ang	707.14
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	2.79798623853211
OPENEYE_Name	2-[[(2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]amino]benzoic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5C(=O)O)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(=O)O)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
InChI	1/C34H34N4O5/c1-37(22-23-10-3-2-4-11-23)32(40)29(21-24-17-18-25-12-5-6-13-26(25)20-24)35-31(39)30-16-9-19-38(30)34(43)36-28-15-8-7-14-27(28)33(41)42/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,35,39)(H,36,43)(H,41,42)/f/h35-36,41H
InChI_3D	1S/C34H34N4O5/c1-37(22-23-10-3-2-4-11-23)32(40)29(21-24-17-18-25-12-5-6-13-26(25)20-24)35-31(39)30-16-9-19-38(30)34(43)36-28-15-8-7-14-27(28)33(41)42/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H,35,39)(H,36,43)(H,41,42)/t29-,30-/m0/s1
AuxInfo	1/1/N:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,24,25,23,26,37,36,38,35,40,41,39,43,42/E:(3,4)(10,11)(41,42)/F:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,24,25,23,26,37,36,38,35,40,41,43,39,42/E:(3,4)(10,11)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;;s4;s5;d6;d10;s7;;d8s10;d9s16s17;d11;d12s13;s14d16;d15s19;s19;;;;;s27;s27;s24s28;;s21;s20;s25s32;s26s29s30;s22s26;s24s34;s25s31s33;d23;d24;d25;d26;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s36;s37;s43;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;-.3733,6.8017,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;-1.24,6.3028,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;-1.2385,5.2976,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;-2.1052,4.7989,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;4.1799,1.4487,0;3.3112,-1.0503,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.9705,5.3001,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-2.1066,3.7989,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;-.374,7.3017,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;-1.673,6.5528,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;-2.54,3.5495,0;
Duplicates	CHEMBL110393
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110393.sdf