CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194744_p0 (2537374)

Formula C₂₇H₃₀Cl₂N₄O₂

MW 513.47

InChIKey CQCUASGSQNFTOJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 12

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 6.14

logP 7.0804

PSA 64.68

MR 146.196

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.83013

PM7_Total_Energy_ev -5590.88298

PM7_Electronic_Energy_ev -50971.88813

PM7_Dipole_Debye 2.5305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 523.25

PM7_COSMO_Volue_cubic_ang 608.74

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.99

PM7_Electronigativity_ev 4.99

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.19150217892848

OPENEYE_Name ~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-[2-(diethylamino)ethyl]amino]-3-methyl-benzamide

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

Canonical_SMILES CCN(CCN(c1ccc(cc1C)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)Cl)CC

InChI 1/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)

AuxInfo 1/1/N:22,23,21,24,25,1,7,8,9,10,3,4,5,6,2,27,26,11,13,12,17,18,14,15,16,19,20,34,35,28,29,31,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;s22;s23;;s26;s14s19;s15s20;s16s20s26;s24s25s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,4.5079,0;-1.7291,6.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.0105,0;-2.5997,6.513,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.0104,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.0156,0;0,-1,0;-.866,3.5104,0;1.735,2.0001,0;4.3301,3.5104,0;2.5981,6.5104,0;3.4641,4.0104,0;2.5981,5.5104,0;.866,3.5104,0;1.7321,4.0104,0;.866,-1.5,0;-.866,4.5104,0;0,3.0104,0;2.5981,4.5104,0;-.866,-1.5,0;-1.7321,3.0104,0;.866,-5.5104,0;-4.3391,6.5156,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.0079,0;-1.2958,6.2598,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,4.7592,0;-2.5982,7.013,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.0801,3.0774,0;4.5801,3.9434,0;4.7631,3.2604,0;3.0981,6.5104,0;2.0981,6.5104,0;2.5981,7.0104,0;3.7141,4.4434,0;3.2141,3.5774,0;2.0981,5.5104,0;3.0981,5.5104,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;1.299,-1.25,0;-.433,4.7604,0;

Duplicates CHEMBL5194744_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.sdf

Formula	C₂₇H₃₀Cl₂N₄O₂
MW	513.47
InChIKey	CQCUASGSQNFTOJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	12
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	6.14
logP	7.0804
PSA	64.68
MR	146.196
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.83013
PM7_Total_Energy_ev	-5590.88298
PM7_Electronic_Energy_ev	-50971.88813
PM7_Dipole_Debye	2.5305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	523.25
PM7_COSMO_Volue_cubic_ang	608.74
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.99
PM7_Electronigativity_ev	4.99
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.19150217892848
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-[2-(diethylamino)ethyl]amino]-3-methyl-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(cc2)Cl)C)N(C(=O)Nc3ccc(cc3)Cl)CCN(CC)CC
Canonical_SMILES	CCN(CCN(c1ccc(cc1C)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1)Cl)CC
InChI	1/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C27H30Cl2N4O2/c1-4-32(5-2)16-17-33(27(35)31-24-13-9-22(29)10-14-24)25-15-6-20(18-19(25)3)26(34)30-23-11-7-21(28)8-12-23/h6-15,18H,4-5,16-17H2,1-3H3,(H,30,34)(H,31,35)
AuxInfo	1/1/N:22,23,21,24,25,1,7,8,9,10,3,4,5,6,2,27,26,11,13,12,17,18,14,15,16,19,20,34,35,28,29,31,30,32,33/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s11;s3d4;s5d6;s2d13;s7d8;s9d10;s12;;s13;;;s22;s23;;s26;s14s19;s15s20;s16s20s26;s24s25s27;d19;d20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:-.8675,.4975,0;-.8675,1.5027,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-2.5966,4.5079,0;-1.7291,6.0104,0;1.7335,-4.0027,0;-.0015,-4.0027,0;-3.4672,5.0105,0;-2.5997,6.513,0;.8675,.4975,0;;.8675,1.5027,0;.866,-2.5,0;-1.7321,5.0104,0;0,2.0104,0;.866,-4.5104,0;-3.4731,6.0156,0;0,-1,0;-.866,3.5104,0;1.735,2.0001,0;4.3301,3.5104,0;2.5981,6.5104,0;3.4641,4.0104,0;2.5981,5.5104,0;.866,3.5104,0;1.7321,4.0104,0;.866,-1.5,0;-.866,4.5104,0;0,3.0104,0;2.5981,4.5104,0;-.866,-1.5,0;-1.7321,3.0104,0;.866,-5.5104,0;-4.3391,6.5156,0;-1.3001,.2469,0;-1.3012,1.7514,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-2.5959,4.0079,0;-1.2958,6.2598,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-3.8995,4.7592,0;-2.5982,7.013,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.0801,3.0774,0;4.5801,3.9434,0;4.7631,3.2604,0;3.0981,6.5104,0;2.0981,6.5104,0;2.5981,7.0104,0;3.7141,4.4434,0;3.2141,3.5774,0;2.0981,5.5104,0;3.0981,5.5104,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;1.4821,4.4434,0;1.299,-1.25,0;-.433,4.7604,0;
Duplicates	CHEMBL5194744_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194744_p0.sdf