CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108202_p0 (8765)

Formula C₂₅H₃₅ClN₄O₄

MW 491.03

InChIKey QTRLBFOGRYRBHO-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.9322

PSA 113.76

MR 134.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.0822

PM7_Total_Energy_ev -5736.37207

PM7_Electronic_Energy_ev -59052.65196

PM7_Dipole_Debye 6.08963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 442.76

PM7_COSMO_Volue_cubic_ang 612.14

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.437801823522891

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[5-chloro-2-[2-(cyclopropylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1OCC(=O)NC2CC2)CNC(=O)C3CCCN3C(=O)C(C4CCCCC4)N)Cl

Canonical_SMILES O=C(NC1CC1)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl

InChI 1/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1

AuxInfo 1/1/N:10,11,12,13,15,16,14,2,17,18,1,19,3,23,24,21,4,6,22,20,5,9,25,7,8,34,27,28,29,26,32,30,31,33/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;;s17;s13;s7s14;s15s16;s17s18;s4;s9;s8s21;s8s19s20;s25;s7s23;s9s22;d7;d8;d9;s5s24;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s27;s28;s29;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;8.9875,-.9043,0;9.7535,-.2615,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;8.8124,.0821,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;7.8124,.0818,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;9.2376,-1.3372,0;8.5178,-1.0757,0;10.0038,.1713,0;10.1364,-.583,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;8.8994,.5745,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;7.5626,-.3514,0;

Duplicates CHEMBL108202_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.sdf

Formula	C₂₅H₃₅ClN₄O₄
MW	491.03
InChIKey	QTRLBFOGRYRBHO-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.9322
PSA	113.76
MR	134.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.0822
PM7_Total_Energy_ev	-5736.37207
PM7_Electronic_Energy_ev	-59052.65196
PM7_Dipole_Debye	6.08963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	442.76
PM7_COSMO_Volue_cubic_ang	612.14
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.437801823522891
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-2-cyclohexyl-acetyl]-~{N}-[[5-chloro-2-[2-(cyclopropylamino)-2-oxo-ethoxy]phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1OCC(=O)NC2CC2)CNC(=O)C3CCCN3C(=O)C(C4CCCCC4)N)Cl
Canonical_SMILES	O=C(NC1CC1)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl
InChI	1/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C25H35ClN4O4/c26-18-8-11-21(34-15-22(31)29-19-9-10-19)17(13-18)14-28-24(32)20-7-4-12-30(20)25(33)23(27)16-5-2-1-3-6-16/h8,11,13,16,19-20,23H,1-7,9-10,12,14-15,27H2,(H,28,32)(H,29,31)/t20-,23+/m0/s1
AuxInfo	1/1/N:10,11,12,13,15,16,14,2,17,18,1,19,3,23,24,21,4,6,22,20,5,9,25,7,8,34,27,28,29,26,32,30,31,33/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s10;;s13;s11;s12;;s17;s13;s7s14;s15s16;s17s18;s4;s9;s8s21;s8s19s20;s25;s7s23;s9s22;d7;d8;d9;s5s24;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s24;s25;s27;s27;s28;s29;/rC:5.3153,-.7838,0;4.813,-1.6545,0;3.3101,-.7876,0;3.8124,.0831,0;4.8124,.0806,0;3.8079,-1.6608,0;1.8142,1.8173,0;.4981,3.2926,0;7.3121,.9476,0;-3.8642,4.3079,0;-3.2209,3.5422,0;-3.5282,5.2498,0;;1.0015,0,0;-2.2316,3.7203,0;-2.5388,5.4278,0;8.9875,-.9043,0;9.7535,-.2615,0;-.3065,.9518,0;1.3133,.9518,0;-1.8855,4.664,0;8.8124,.0821,0;3.3133,.9497,0;6.3121,.9472,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;7.8124,.0818,0;1.3151,2.6838,0;1.3634,3.7939,0;7.8117,1.8138,0;5.3121,.9468,0;3.3082,-2.5271,0;5.8153,-.7829,0;5.0644,-2.0867,0;2.8101,-.7863,0;-4.2983,4.556,0;-4.1846,3.9241,0;-3.6535,3.2916,0;-3.0487,3.0728,0;-3.5304,5.7498,0;-4.021,5.334,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.2308,3.2203,0;-1.7392,3.6332,0;-2.1077,5.681,0;-2.7124,5.8967,0;9.2376,-1.3372,0;8.5178,-1.0757,0;10.0038,.1713,0;10.1364,-.583,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-1.5662,5.0487,0;8.8994,.5745,0;2.88,.7001,0;3.7466,1.1992,0;6.3119,1.4472,0;6.3123,.4472,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;7.5626,-.3514,0;
Duplicates	CHEMBL108202_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108202_p0.sdf