CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188290_p0 (2530261)

Formula C₂₇H₃₁N₃O₃

MW 445.56

InChIKey PJKZQEQYLPNJGF-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 66

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 0

XLogP3 0

XLogP 4.68

logP 5.1832

PSA 70.67

MR 131.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.0887

PM7_Total_Energy_ev -5178.95844

PM7_Electronic_Energy_ev -47738.80598

PM7_Dipole_Debye 8.32624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.592

PM7_COSMO_Area_square_ang 469.96

PM7_COSMO_Volue_cubic_ang 564.37

PM7_Electron_Affinity_ev 0.592

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.661979801406192

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

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

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

InChI 1/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)

AuxInfo 1/1/N:21,22,23,26,27,1,2,3,7,8,4,9,5,6,10,11,12,24,25,13,14,15,16,17,18,20,19,29,28,30,32,31,33/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;;s15;s16;s21;s22;s17s19;s20s24;s25s26s27;d19;d20;s18s23;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;6.0695,2.4848,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;-1.7321,5.0104,0;1.7321,5.0104,0;3.5031,10.0195,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;-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;3.2512,9.5876,0;3.755,10.4514,0;3.0712,10.2714,0;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;5.6472,5.2496,0;2.604,2.9976,0;

Duplicates CHEMBL5188290_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.sdf

Formula	C₂₇H₃₁N₃O₃
MW	445.56
InChIKey	PJKZQEQYLPNJGF-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	66
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	0
XLogP3	0
XLogP	4.68
logP	5.1832
PSA	70.67
MR	131.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.0887
PM7_Total_Energy_ev	-5178.95844
PM7_Electronic_Energy_ev	-47738.80598
PM7_Dipole_Debye	8.32624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.592
PM7_COSMO_Area_square_ang	469.96
PM7_COSMO_Volue_cubic_ang	564.37
PM7_Electron_Affinity_ev	0.592
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.661979801406192
OPENEYE_Name	~{N}-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2cccc(c2)NC(=O)c3ccc(cc3)OC)CN(CC)CC
Canonical_SMILES	CCN(Cc1ccccc1CNC(=O)c1cccc(c1)NC(=O)c1ccc(cc1)OC)CC
InChI	1/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H31N3O3/c1-4-30(5-2)19-23-10-7-6-9-22(23)18-28-26(31)21-11-8-12-24(17-21)29-27(32)20-13-15-25(33-3)16-14-20/h6-17H,4-5,18-19H2,1-3H3,(H,28,31)(H,29,32)
AuxInfo	1/1/N:21,22,23,26,27,1,2,3,7,8,4,9,5,6,10,11,12,24,25,13,14,15,16,17,18,20,19,29,28,30,32,31,33/E:(1,2)(4,5)(13,14)(15,16)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s3;d5;s6;;s5d6;s4d12;d7;d8s15;d9s12;s10d11;s13;s14;;;;s15;s16;s21;s22;s17s19;s20s24;s25s26s27;d19;d20;s18s23;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;6.0695,2.4848,0;5.1998,1.9912,0;3.4884,7.0066,0;5.2234,6.999,0;.8675,.4975,0;-.8675,1.5027,0;6.0739,3.49,0;3.4928,8.0118,0;5.2278,8.0042,0;4.339,3.4977,0;4.3537,6.5053,0;4.3345,2.4925,0;.8675,1.5027,0;0,2.0104,0;5.2087,4.0015,0;4.3625,8.5157,0;4.3493,5.5053,0;3.467,1.995,0;-1.7321,5.0104,0;1.7321,5.0104,0;3.5031,10.0195,0;1.735,2.0001,0;0,3.0104,0;-.866,4.5104,0;.866,4.5104,0;5.2131,5.0015,0;2.6025,2.4976,0;0,4.0104,0;3.4811,5.0092,0;3.4641,.995,0;4.3669,9.5157,0;0,-.5,0;-1.3001,.2469,0;6.5011,2.2323,0;5.1976,1.4912,0;3.0546,6.7579,0;5.6549,6.7465,0;1.3001,.2469,0;-1.3012,1.7514,0;6.5088,3.7368,0;3.0601,8.2625,0;5.6626,8.251,0;3.9063,3.7483,0;-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;3.2512,9.5876,0;3.755,10.4514,0;3.0712,10.2714,0;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;5.6472,5.2496,0;2.604,2.9976,0;
Duplicates	CHEMBL5188290_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188290_p0.sdf