CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190872_s0 (2533131)

Formula C₃₄H₂₈ClN₃O₄

MW 578.07

InChIKey CWPXURUZFNABBT-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.06

logP 6.79

PSA 102.76

MR 164.484

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.47357

PM7_Total_Energy_ev -6559.10822

PM7_Electronic_Energy_ev -69158.09569

PM7_Dipole_Debye 5.52814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 499.53

PM7_COSMO_Volue_cubic_ang 694.74

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.6601630901287554

OPENEYE_Name (~{E})-~{N}-benzyl-~{N}-[(1~{R})-2-(benzylamino)-1-(2-chloro-3-quinolyl)-2-oxo-ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

SMILES c1ccc(cc1)CNC(=O)C(c2cc3ccccc3nc2Cl)N(C(=O)C=Cc4ccc(c(c4)O)O)Cc5ccccc5

Canonical_SMILES O=C([C@@H](c1cc2ccccc2nc1Cl)N(C(=O)/C=C/c1ccc(c(c1)O)O)Cc1ccccc1)NCc1ccccc1

InChI 1/C34H28ClN3O4/c35-33-27(20-26-13-7-8-14-28(26)37-33)32(34(42)36-21-24-9-3-1-4-10-24)38(22-25-11-5-2-6-12-25)31(41)18-16-23-15-17-29(39)30(40)19-23/h1-20,32,39-40H,21-22H2,(H,36,42)/f/h36H

InChI_3D 1S/C34H28ClN3O4/c35-33-27(20-26-13-7-8-14-28(26)37-33)32(34(42)36-21-24-9-3-1-4-10-24)38(22-25-11-5-2-6-12-25)31(41)18-16-23-15-17-29(39)30(40)19-23/h1-20,32,39-40H,21-22H2,(H,36,42)/b18-16+/t32-/m1/s1

AuxInfo 1/1/N:1,2,4,5,6,7,3,8,11,12,13,14,9,15,10,28,16,29,18,17,32,33,20,21,22,19,23,24,25,26,30,34,27,31,42,36,35,37,40,41,38,39/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;;;d9s17;s10d18;d11s12;d13s14;d17;d15s19;s16;s18d25;s23;s20;w28;s29;;s21;s22;s23s31;s24d27;s31s32;s30s33s34;d30;d31;s25;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s32;s32;s33;s33;s34;s36;s40;s41;/rC:9.3105,-4.4203,0;9.5063,-.0501,0;;9.319,-3.4203,0;8.4431,-4.918,0;9.0039,-.9148,0;9.0137,.8202,0;0,1.0089,0;.8707,-.4993,0;5.0215,4.306,0;8.4513,-2.9128,0;7.5754,-4.4105,0;7.9988,-.9091,0;8.0085,.8258,0;.8707,1.5185,0;5.5226,5.1714,0;2.6039,-.5053,0;6.5206,3.4323,0;1.7371,0,0;5.5154,3.4365,0;7.5751,-3.4053,0;7.4959,-.0388,0;3.4805,-.0073,0;1.7414,1.0089,0;6.5278,5.1673,0;7.0319,4.2977,0;3.4848,1.0014,0;5.0106,2.5733,0;5.5057,1.7044,0;5.0008,.8412,0;5.8543,-1.3956,0;6.7119,-2.9005,0;6.4959,-.0332,0;4.9911,-.8908,0;2.6125,1.5125,0;5.8487,-2.3956,0;5.496,-.0276,0;4.0008,.8468,0;6.7231,-.9005,0;7.0289,6.0327,0;8.0319,4.2935,0;4.3535,1.4968,0;9.7421,-4.6727,0;10.0063,-.0529,0;-.4326,-.2506,0;9.7538,-3.1734,0;8.441,-5.418,0;9.2521,-1.3488,0;9.2667,1.2514,0;-.4338,1.2576,0;.8712,-.9993,0;4.5215,4.3081,0;8.4556,-2.4128,0;7.1417,-4.6593,0;7.7476,-1.3415,0;7.7622,1.261,0;.8707,2.0185,0;5.2738,5.6051,0;2.6011,-1.0053,0;6.7675,2.9975,0;4.5106,2.5761,0;6.0057,1.7016,0;6.9643,-2.4689,0;6.4595,-3.3321,0;6.4931,-.5332,0;6.4988,.4668,0;4.7387,-1.3224,0;5.4143,-2.6432,0;6.7794,6.466,0;8.2837,4.7255,0;

Duplicates CHEMBL5190872_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.sdf

Formula	C₃₄H₂₈ClN₃O₄
MW	578.07
InChIKey	CWPXURUZFNABBT-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.06
logP	6.79
PSA	102.76
MR	164.484
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.47357
PM7_Total_Energy_ev	-6559.10822
PM7_Electronic_Energy_ev	-69158.09569
PM7_Dipole_Debye	5.52814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	499.53
PM7_COSMO_Volue_cubic_ang	694.74
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.6601630901287554
OPENEYE_Name	(~{E})-~{N}-benzyl-~{N}-[(1~{R})-2-(benzylamino)-1-(2-chloro-3-quinolyl)-2-oxo-ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILES	c1ccc(cc1)CNC(=O)C(c2cc3ccccc3nc2Cl)N(C(=O)C=Cc4ccc(c(c4)O)O)Cc5ccccc5
Canonical_SMILES	O=C([C@@H](c1cc2ccccc2nc1Cl)N(C(=O)/C=C/c1ccc(c(c1)O)O)Cc1ccccc1)NCc1ccccc1
InChI	1/C34H28ClN3O4/c35-33-27(20-26-13-7-8-14-28(26)37-33)32(34(42)36-21-24-9-3-1-4-10-24)38(22-25-11-5-2-6-12-25)31(41)18-16-23-15-17-29(39)30(40)19-23/h1-20,32,39-40H,21-22H2,(H,36,42)/f/h36H
InChI_3D	1S/C34H28ClN3O4/c35-33-27(20-26-13-7-8-14-28(26)37-33)32(34(42)36-21-24-9-3-1-4-10-24)38(22-25-11-5-2-6-12-25)31(41)18-16-23-15-17-29(39)30(40)19-23/h1-20,32,39-40H,21-22H2,(H,36,42)/b18-16+/t32-/m1/s1
AuxInfo	1/1/N:1,2,4,5,6,7,3,8,11,12,13,14,9,15,10,28,16,29,18,17,32,33,20,21,22,19,23,24,25,26,30,34,27,31,42,36,35,37,40,41,38,39/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;s4;d5;s6;d7;s8;d10;;;d9s17;s10d18;d11s12;d13s14;d17;d15s19;s16;s18d25;s23;s20;w28;s29;;s21;s22;s23s31;s24d27;s31s32;s30s33s34;d30;d31;s25;s26;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s28;s29;s32;s32;s33;s33;s34;s36;s40;s41;/rC:9.3105,-4.4203,0;9.5063,-.0501,0;;9.319,-3.4203,0;8.4431,-4.918,0;9.0039,-.9148,0;9.0137,.8202,0;0,1.0089,0;.8707,-.4993,0;5.0215,4.306,0;8.4513,-2.9128,0;7.5754,-4.4105,0;7.9988,-.9091,0;8.0085,.8258,0;.8707,1.5185,0;5.5226,5.1714,0;2.6039,-.5053,0;6.5206,3.4323,0;1.7371,0,0;5.5154,3.4365,0;7.5751,-3.4053,0;7.4959,-.0388,0;3.4805,-.0073,0;1.7414,1.0089,0;6.5278,5.1673,0;7.0319,4.2977,0;3.4848,1.0014,0;5.0106,2.5733,0;5.5057,1.7044,0;5.0008,.8412,0;5.8543,-1.3956,0;6.7119,-2.9005,0;6.4959,-.0332,0;4.9911,-.8908,0;2.6125,1.5125,0;5.8487,-2.3956,0;5.496,-.0276,0;4.0008,.8468,0;6.7231,-.9005,0;7.0289,6.0327,0;8.0319,4.2935,0;4.3535,1.4968,0;9.7421,-4.6727,0;10.0063,-.0529,0;-.4326,-.2506,0;9.7538,-3.1734,0;8.441,-5.418,0;9.2521,-1.3488,0;9.2667,1.2514,0;-.4338,1.2576,0;.8712,-.9993,0;4.5215,4.3081,0;8.4556,-2.4128,0;7.1417,-4.6593,0;7.7476,-1.3415,0;7.7622,1.261,0;.8707,2.0185,0;5.2738,5.6051,0;2.6011,-1.0053,0;6.7675,2.9975,0;4.5106,2.5761,0;6.0057,1.7016,0;6.9643,-2.4689,0;6.4595,-3.3321,0;6.4931,-.5332,0;6.4988,.4668,0;4.7387,-1.3224,0;5.4143,-2.6432,0;6.7794,6.466,0;8.2837,4.7255,0;
Duplicates	CHEMBL5190872_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190872_s0.sdf