CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195425_p0 (2538145)

Formula C₂₇H₃₁N₃O₂

MW 429.56

InChIKey JOKCRKMFYMCFKV-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.483

PSA 61.44

MR 130.195

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.23689

PM7_Total_Energy_ev -4884.16184

PM7_Electronic_Energy_ev -45381.87882

PM7_Dipole_Debye 8.02082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 459.22

PM7_COSMO_Volue_cubic_ang 551.28

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.7132246827569046

OPENEYE_Name ~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methylbenzoyl)amino]benzamide

SMILES c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)C)CN(CC)CC

Canonical_SMILES CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)C)CC

InChI 1/C27H31N3O2/c1-4-30(5-2)19-24-10-7-6-9-23(24)18-28-26(31)22-11-8-12-25(17-22)29-27(32)21-15-13-20(3)14-16-21/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H31N3O2/c1-4-30(5-2)19-24-10-7-6-9-23(24)18-28-26(31)22-11-8-12-25(17-22)29-27(32)21-15-13-20(3)14-16-21/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:22,23,21,26,27,1,2,3,7,8,4,11,9,10,5,6,12,24,25,15,13,14,16,17,18,20,19,29,28,30,32,31/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s5d6;s4d12;s9d10;d7;d8s16;d11s12;s13;s14;s15;;;s16;s17;s22;s23;s18s19;s20s24;s25s26s27;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;4.3293,-.5088,0;4.3279,.4912,0;.8517,-3.5088,0;-.0135,-2.005,0;.8675,.4975,0;-.8675,1.5027,0;-.0196,-4.0101,0;-.8848,-2.5062,0;3.4581,-1.0101,0;2.5928,.4937,0;.8503,-2.5088,0;3.4641,.995,0;-.8922,-3.5114,0;.8675,1.5027,0;0,2.0104,0;2.5854,-.5114,0;1.7171,-2.0101,0;3.467,1.995,0;-1.759,-4.0101,0;-1.7321,5.0104,0;1.7321,5.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;1.7186,-1.0101,0;2.6025,2.4976,0;0,4.0104,0;2.5824,-2.5114,0;4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;4.7623,-.7588,0;4.7613,.7406,0;1.2847,-3.7588,0;-.012,-1.505,0;1.3001,.2469,0;-1.3012,1.7514,0;-.0188,-4.5101,0;-1.3167,-2.2543,0;3.4588,-1.5101,0;2.1609,.7457,0;-1.5097,-4.4435,0;-2.0084,-3.5767,0;-2.1924,-4.2594,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;1.9837,1.5664,0;1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;1.286,-.7594,0;2.604,2.9976,0;

Duplicates CHEMBL5195425_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.sdf

Formula	C₂₇H₃₁N₃O₂
MW	429.56
InChIKey	JOKCRKMFYMCFKV-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.483
PSA	61.44
MR	130.195
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.23689
PM7_Total_Energy_ev	-4884.16184
PM7_Electronic_Energy_ev	-45381.87882
PM7_Dipole_Debye	8.02082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	459.22
PM7_COSMO_Volue_cubic_ang	551.28
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.7132246827569046
OPENEYE_Name	~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methylbenzoyl)amino]benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)C)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)C)CC
InChI	1/C27H31N3O2/c1-4-30(5-2)19-24-10-7-6-9-23(24)18-28-26(31)22-11-8-12-25(17-22)29-27(32)21-15-13-20(3)14-16-21/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H31N3O2/c1-4-30(5-2)19-24-10-7-6-9-23(24)18-28-26(31)22-11-8-12-25(17-22)29-27(32)21-15-13-20(3)14-16-21/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:22,23,21,26,27,1,2,3,7,8,4,11,9,10,5,6,12,24,25,15,13,14,16,17,18,20,19,29,28,30,32,31/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s5d6;s4d12;s9d10;d7;d8s16;d11s12;s13;s14;s15;;;s16;s17;s22;s23;s18s19;s20s24;s25s26s27;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;4.3293,-.5088,0;4.3279,.4912,0;.8517,-3.5088,0;-.0135,-2.005,0;.8675,.4975,0;-.8675,1.5027,0;-.0196,-4.0101,0;-.8848,-2.5062,0;3.4581,-1.0101,0;2.5928,.4937,0;.8503,-2.5088,0;3.4641,.995,0;-.8922,-3.5114,0;.8675,1.5027,0;0,2.0104,0;2.5854,-.5114,0;1.7171,-2.0101,0;3.467,1.995,0;-1.759,-4.0101,0;-1.7321,5.0104,0;1.7321,5.0104,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;1.7186,-1.0101,0;2.6025,2.4976,0;0,4.0104,0;2.5824,-2.5114,0;4.3345,2.4925,0;0,-.5,0;-1.3001,.2469,0;4.7623,-.7588,0;4.7613,.7406,0;1.2847,-3.7588,0;-.012,-1.505,0;1.3001,.2469,0;-1.3012,1.7514,0;-.0188,-4.5101,0;-1.3167,-2.2543,0;3.4588,-1.5101,0;2.1609,.7457,0;-1.5097,-4.4435,0;-2.0084,-3.5767,0;-2.1924,-4.2594,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;1.9837,1.5664,0;1.4863,2.4339,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.616,4.9434,0;1.116,4.0774,0;1.286,-.7594,0;2.604,2.9976,0;
Duplicates	CHEMBL5195425_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195425_p0.sdf