CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109080 (9733)

Formula C₃₄H₃₅N₅O₄

MW 577.68

InChIKey LAHQYYRYGAYWRW-XGHUMTQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.67

logP 5.4232

PSA 124.84

MR 169.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.78766

PM7_Total_Energy_ev -6761.30273

PM7_Electronic_Energy_ev -73370.02757

PM7_Dipole_Debye 10.28572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 527.41

PM7_COSMO_Volue_cubic_ang 715.12

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.638

PM7_Global_Hardness_ev 3.819

PM7_Global_Softness_ev 0.26184865147944486

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.95475

PM7_Electrophilicity_ev 2.9789080911233308

OPENEYE_Name (2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-carbamoylphenyl)pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccc(c5)C(=O)N)C

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C(=O)N)Cc1ccc2c(c1)cccc2)Cc1ccccc1

InChI 1/C34H35N5O4/c1-38(22-23-9-3-2-4-10-23)33(42)29(20-24-16-17-25-11-5-6-12-26(25)19-24)37-32(41)30-15-8-18-39(30)34(43)36-28-14-7-13-27(21-28)31(35)40/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H2,35,40)(H,36,43)(H,37,41)/f/h36-37H,35H2

InChI_3D 1S/C34H35N5O4/c1-38(22-23-9-3-2-4-10-23)33(42)29(20-24-16-17-25-11-5-6-12-26(25)19-24)37-32(41)30-15-8-18-39(30)34(43)36-28-14-7-13-27(21-28)31(35)40/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H2,35,40)(H,36,43)(H,37,41)/t29-,30-/m0/s1

AuxInfo 1/1/N:31,1,4,5,2,3,6,27,11,12,7,8,10,14,28,13,9,29,15,32,16,33,20,21,17,18,19,22,34,30,23,24,25,26,36,37,38,39,35,40,41,42,43/E:(3,4)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;d6;s4;d5;d9;s6;;;d7s9;d8s15s17;s10d16;d11s12;s13d15;d14s16;s19;;;;;s27;s27;s24s28;;s21;s20;s25s32;s26s29s30;s23;s22s26;s24s34;s25s31s33;d23;d24;d25;d26;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;s36;s37;s38;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-1.24,6.3028,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;-.3733,6.8017,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0465,2.9535,0;-1.2385,5.2976,0;5.918,1.4422,0;.4965,5.3003,0;6.7842,2.9534,0;6.7841,1.9477,0;.495,6.3055,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;1.3595,6.8081,0;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;1.3565,7.8081,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;2.227,6.3107,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-1.673,6.5528,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;-.374,7.3017,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6138,3.2042,0;-1.6718,5.0483,0;5.9187,.9422,0;.9307,5.0522,0;.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;.9228,8.0568,0;1.7888,8.0594,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL109080

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.sdf

Formula	C₃₄H₃₅N₅O₄
MW	577.68
InChIKey	LAHQYYRYGAYWRW-XGHUMTQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.67
logP	5.4232
PSA	124.84
MR	169.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.78766
PM7_Total_Energy_ev	-6761.30273
PM7_Electronic_Energy_ev	-73370.02757
PM7_Dipole_Debye	10.28572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	527.41
PM7_COSMO_Volue_cubic_ang	715.12
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.638
PM7_Global_Hardness_ev	3.819
PM7_Global_Softness_ev	0.26184865147944486
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.95475
PM7_Electrophilicity_ev	2.9789080911233308
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(3-carbamoylphenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5cccc(c5)C(=O)N)C
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(c1)C(=O)N)Cc1ccc2c(c1)cccc2)Cc1ccccc1
InChI	1/C34H35N5O4/c1-38(22-23-9-3-2-4-10-23)33(42)29(20-24-16-17-25-11-5-6-12-26(25)19-24)37-32(41)30-15-8-18-39(30)34(43)36-28-14-7-13-27(21-28)31(35)40/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H2,35,40)(H,36,43)(H,37,41)/f/h36-37H,35H2
InChI_3D	1S/C34H35N5O4/c1-38(22-23-9-3-2-4-10-23)33(42)29(20-24-16-17-25-11-5-6-12-26(25)19-24)37-32(41)30-15-8-18-39(30)34(43)36-28-14-7-13-27(21-28)31(35)40/h2-7,9-14,16-17,19,21,29-30H,8,15,18,20,22H2,1H3,(H2,35,40)(H,36,43)(H,37,41)/t29-,30-/m0/s1
AuxInfo	1/1/N:31,1,4,5,2,3,6,27,11,12,7,8,10,14,28,13,9,29,15,32,16,33,20,21,17,18,19,22,34,30,23,24,25,26,36,37,38,39,35,40,41,42,43/E:(3,4)(9,10)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;d6;s4;d5;d9;s6;;;d7s9;d8s15s17;s10d16;d11s12;s13d15;d14s16;s19;;;;;s27;s27;s24s28;;s21;s20;s25s32;s26s29s30;s23;s22s26;s24s34;s25s31s33;d23;d24;d25;d26;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;s36;s37;s38;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-1.24,6.3028,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;-.3733,6.8017,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.0465,2.9535,0;-1.2385,5.2976,0;5.918,1.4422,0;.4965,5.3003,0;6.7842,2.9534,0;6.7841,1.9477,0;.495,6.3055,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.3702,4.7913,0;1.3595,6.8081,0;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;1.3565,7.8081,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;2.227,6.3107,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-1.673,6.5528,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;-.374,7.3017,0;5.0526,-.5548,0;3.749,-2.8072,0;4.6138,3.2042,0;-1.6718,5.0483,0;5.9187,.9422,0;.9307,5.0522,0;.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;.9228,8.0568,0;1.7888,8.0594,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL109080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109080.sdf