CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110770 (11657)

Formula C₃₄H₃₅N₅O₄

MW 577.68

InChIKey WTIFLSBUCKSHBX-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 4.01

logP 5.4232

PSA 124.84

MR 169.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.34527

PM7_Total_Energy_ev -6761.50815

PM7_Electronic_Energy_ev -73568.29601

PM7_Dipole_Debye 6.21086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 537.2

PM7_COSMO_Volue_cubic_ang 714.68

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 7.921

PM7_Global_Hardness_ev 3.9605

PM7_Global_Softness_ev 0.2524933720489837

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.990125

PM7_Electrophilicity_ev 2.745642248453478

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

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

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

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

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

AuxInfo 1/1/N:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,23,24,25,26,36,38,37,39,35,40,41,42,43/E:(3,4)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.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;-2.9705,5.3001,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.1066,3.7989,0;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;-.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;-3.4039,5.0507,0;-2.9698,5.8001,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL110770

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.sdf

Formula	C₃₄H₃₅N₅O₄
MW	577.68
InChIKey	WTIFLSBUCKSHBX-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	4.01
logP	5.4232
PSA	124.84
MR	169.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.34527
PM7_Total_Energy_ev	-6761.50815
PM7_Electronic_Energy_ev	-73568.29601
PM7_Dipole_Debye	6.21086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	537.2
PM7_COSMO_Volue_cubic_ang	714.68
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	7.921
PM7_Global_Hardness_ev	3.9605
PM7_Global_Softness_ev	0.2524933720489837
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.990125
PM7_Electrophilicity_ev	2.745642248453478
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(2-carbamoylphenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5C(=O)N)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1C(=O)N)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
InChI	1/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/f/h36-37H,35H2
InChI_3D	1S/C34H35N5O4/c1-38(22-23-10-3-2-4-11-23)33(42)29(21-24-17-18-25-12-5-6-13-26(25)20-24)36-32(41)30-16-9-19-39(30)34(43)37-28-15-8-7-14-27(28)31(35)40/h2-8,10-15,17-18,20,29-30H,9,16,19,21-22H2,1H3,(H2,35,40)(H,36,41)(H,37,43)/t29-,30-/m0/s1
AuxInfo	1/1/N:31,1,5,6,2,3,4,7,27,12,13,8,9,11,15,28,14,10,29,16,32,33,20,21,17,18,19,22,34,30,23,24,25,26,36,38,37,39,35,40,41,42,43/E:(3,4)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.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;-2.9705,5.3001,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;-2.1066,3.7989,0;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;-.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;-3.4039,5.0507,0;-2.9698,5.8001,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL110770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110770.sdf