CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190894_p0 (2533155)

Formula C₂₇H₂₈Cl₂N₄O₂

MW 511.45

InChIKey OONRZKLUQQSCER-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 6.7723

PSA 64.68

MR 147.997

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.04697

PM7_Total_Energy_ev -5563.71207

PM7_Electronic_Energy_ev -50015.59966

PM7_Dipole_Debye 2.67751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 514.58

PM7_COSMO_Volue_cubic_ang 597.28

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.202803496369889

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methyl-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CCN1CCCC1

InChI 1/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)

AuxInfo 1/1/N:25,21,22,1,7,8,9,10,3,4,5,6,2,23,24,26,27,11,13,12,17,18,14,15,16,19,20,34,35,29,30,28,31,32,33/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;;s21;s21;s22;s13;;s26;s23s24s26;s14s19;s15s20;s16s20s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-1.8994,6.9217,0;-1.0281,6.4204,0;-6.2259,6.41,0;-5.3607,7.9139,0;3.0891,6.0466,0;3.9589,4.5454,0;-7.0972,6.9113,0;-6.232,8.4151,0;3.9589,6.5505,0;4.8286,5.0493,0;-2.7646,5.4178,0;-2.7633,6.4178,0;-1.8933,4.9165,0;-5.3621,6.9138,0;3.0935,5.0466,0;-1.0207,5.4153,0;-7.1047,7.9164,0;4.833,6.0544,0;-3.63,6.9165,0;1.3615,5.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8948,3.9165,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-4.4953,6.4152,0;2.2283,4.5452,0;.4962,4.5426,0;-3.6316,7.9165,0;1.3599,6.0439,0;-7.9715,8.4151,0;5.6983,6.5558,0;-1.9009,7.4217,0;-.5962,6.6723,0;-6.2244,5.91,0;-4.9277,8.1639,0;2.6553,6.2953,0;3.9589,4.0454,0;-7.5291,6.6593,0;-6.2313,8.9151,0;3.9566,7.0505,0;5.2613,4.7987,0;-3.1976,5.1678,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.3948,3.9158,0;-2.3948,3.9172,0;-1.8955,3.4165,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;-4.4945,5.9152,0;2.229,4.0452,0;

Duplicates CHEMBL5190894_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.sdf

Formula	C₂₇H₂₈Cl₂N₄O₂
MW	511.45
InChIKey	OONRZKLUQQSCER-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	6.7723
PSA	64.68
MR	147.997
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.04697
PM7_Total_Energy_ev	-5563.71207
PM7_Electronic_Energy_ev	-50015.59966
PM7_Dipole_Debye	2.67751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	514.58
PM7_COSMO_Volue_cubic_ang	597.28
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.202803496369889
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1ccc(c(c1)C)N(C(=O)Nc1ccc(cc1)Cl)CCN1CCCC1
InChI	1/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C27H28Cl2N4O2/c1-19-18-20(26(34)30-23-9-5-21(28)6-10-23)4-13-25(19)33(17-16-32-14-2-3-15-32)27(35)31-24-11-7-22(29)8-12-24/h4-13,18H,2-3,14-17H2,1H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:25,21,22,1,7,8,9,10,3,4,5,6,2,23,24,26,27,11,13,12,17,18,14,15,16,19,20,34,35,29,30,28,31,32,33/E:(2,3)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;;s21;s21;s22;s13;;s26;s23s24s26;s14s19;s15s20;s16s20s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s29;s30;/rC:-1.8994,6.9217,0;-1.0281,6.4204,0;-6.2259,6.41,0;-5.3607,7.9139,0;3.0891,6.0466,0;3.9589,4.5454,0;-7.0972,6.9113,0;-6.232,8.4151,0;3.9589,6.5505,0;4.8286,5.0493,0;-2.7646,5.4178,0;-2.7633,6.4178,0;-1.8933,4.9165,0;-5.3621,6.9138,0;3.0935,5.0466,0;-1.0207,5.4153,0;-7.1047,7.9164,0;4.833,6.0544,0;-3.63,6.9165,0;1.3615,5.0439,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8948,3.9165,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-4.4953,6.4152,0;2.2283,4.5452,0;.4962,4.5426,0;-3.6316,7.9165,0;1.3599,6.0439,0;-7.9715,8.4151,0;5.6983,6.5558,0;-1.9009,7.4217,0;-.5962,6.6723,0;-6.2244,5.91,0;-4.9277,8.1639,0;2.6553,6.2953,0;3.9589,4.0454,0;-7.5291,6.6593,0;-6.2313,8.9151,0;3.9566,7.0505,0;5.2613,4.7987,0;-3.1976,5.1678,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.3948,3.9158,0;-2.3948,3.9172,0;-1.8955,3.4165,0;.9993,2.5434,0;-.0007,2.5418,0;.9977,3.5434,0;-.0023,3.5418,0;-4.4945,5.9152,0;2.229,4.0452,0;
Duplicates	CHEMBL5190894_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190894_p0.sdf