CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190129_p0 (2532304)

Formula C₂₇H₄₀N₂O₂

MW 424.63

InChIKey ZPQCQCBRYIFSRA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.56

logP 6.8628

PSA 32.78

MR 131.778

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.56083

PM7_Total_Energy_ev -4819.59928

PM7_Electronic_Energy_ev -49043.24009

PM7_Dipole_Debye 2.30558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 446.9

PM7_COSMO_Volue_cubic_ang 570.7

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -4.476

PM7_Electronigativity_ev 4.476

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 2.590454615981381

OPENEYE_Name [4-[[butyl(2-cycloheptylethyl)amino]methyl]-1-naphthyl] ~{N},~{N}-dimethylcarbamate

SMILES c1ccc2c(c1)c(ccc2OC(=O)N(C)C)CN(CCC3CCCCCC3)CCCC

Canonical_SMILES CCCCN(Cc1ccc(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1

InChI 1/C27H40N2O2/c1-4-5-19-29(20-18-22-12-8-6-7-9-13-22)21-23-16-17-26(31-27(30)28(2)3)25-15-11-10-14-24(23)25/h10-11,14-17,22H,4-9,12-13,18-21H2,1-3H3

InChI_3D 1S/C27H40N2O2/c1-4-5-19-29(20-18-22-12-8-6-7-9-13-22)21-23-16-17-26(31-27(30)28(2)3)25-15-11-10-14-24(23)25/h10-11,14-17,22H,4-9,12-13,18-21H2,1-3H3

AuxInfo 1/0/N:19,20,21,24,25,12,13,14,15,1,2,16,17,3,4,5,6,23,27,26,22,18,9,7,8,10,11,28,29,30,31/E:(2,3)(6,7)(8,9)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;s12;s12;s13;s14;s15;s16s17;;;;s9;s18;s19;s24;s23;s25;s11s20s21;s22s26s27;d11;s10s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;7.1258,-6.2384,0;6.1941,-6.6018,0;7.4223,-5.276,0;5.3215,-6.0993,0;6.8542,-4.4454,0;5.1668,-5.1083,0;5.8509,-4.3743,0;-.8608,-4.4985,0;4.3252,4.517,0;2.5932,4.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;.0053,-3.9986,0;.8714,-3.4987,0;3.4695,-2.999,0;1.7375,-2.9988,0;3.4605,4.0147,0;2.6036,-2.4989,0;4.3306,2.517,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;7.6244,-6.276,0;7.1997,-6.7329,0;6.4754,-7.0152,0;5.8541,-6.9683,0;7.762,-4.9091,0;7.8555,-5.5257,0;5.1753,-6.5775,0;4.8227,-6.0639,0;6.7781,-3.9512,0;7.3193,-4.2616,0;4.7019,-5.2923,0;4.8851,-4.6953,0;5.9974,-3.8962,0;-1.1107,-4.0654,0;-.6108,-4.9315,0;-1.2938,-4.7484,0;4.5764,4.0847,0;4.0741,4.9494,0;4.7576,4.7682,0;2.842,4.9461,0;2.3443,4.0787,0;2.1595,4.7612,0;3.1037,-1.499,0;2.1037,-1.4988,0;4.0854,-3.9321,0;4.5855,-3.0661,0;.2553,-4.4316,0;-.2446,-3.5655,0;1.1213,-3.9317,0;.6214,-3.0657,0;3.2195,-3.432,0;3.7196,-2.566,0;1.4875,-2.5658,0;1.9874,-3.4318,0;

Duplicates CHEMBL5190129_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.sdf

Formula	C₂₇H₄₀N₂O₂
MW	424.63
InChIKey	ZPQCQCBRYIFSRA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.56
logP	6.8628
PSA	32.78
MR	131.778
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.56083
PM7_Total_Energy_ev	-4819.59928
PM7_Electronic_Energy_ev	-49043.24009
PM7_Dipole_Debye	2.30558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	446.9
PM7_COSMO_Volue_cubic_ang	570.7
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-4.476
PM7_Electronigativity_ev	4.476
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	2.590454615981381
OPENEYE_Name	[4-[[butyl(2-cycloheptylethyl)amino]methyl]-1-naphthyl] ~{N},~{N}-dimethylcarbamate
SMILES	c1ccc2c(c1)c(ccc2OC(=O)N(C)C)CN(CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCCN(Cc1ccc(c2c1cccc2)OC(=O)N(C)C)CCC1CCCCCC1
InChI	1/C27H40N2O2/c1-4-5-19-29(20-18-22-12-8-6-7-9-13-22)21-23-16-17-26(31-27(30)28(2)3)25-15-11-10-14-24(23)25/h10-11,14-17,22H,4-9,12-13,18-21H2,1-3H3
InChI_3D	1S/C27H40N2O2/c1-4-5-19-29(20-18-22-12-8-6-7-9-13-22)21-23-16-17-26(31-27(30)28(2)3)25-15-11-10-14-24(23)25/h10-11,14-17,22H,4-9,12-13,18-21H2,1-3H3
AuxInfo	1/0/N:19,20,21,24,25,12,13,14,15,1,2,16,17,3,4,5,6,23,27,26,22,18,9,7,8,10,11,28,29,30,31/E:(2,3)(6,7)(8,9)(12,13)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;s12;s12;s13;s14;s15;s16s17;;;;s9;s18;s19;s24;s23;s25;s11s20s21;s22s26s27;d11;s10s11;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4632,3.0147,0;7.1258,-6.2384,0;6.1941,-6.6018,0;7.4223,-5.276,0;5.3215,-6.0993,0;6.8542,-4.4454,0;5.1668,-5.1083,0;5.8509,-4.3743,0;-.8608,-4.4985,0;4.3252,4.517,0;2.5932,4.5124,0;2.6037,-1.4989,0;4.3355,-3.4991,0;.0053,-3.9986,0;.8714,-3.4987,0;3.4695,-2.999,0;1.7375,-2.9988,0;3.4605,4.0147,0;2.6036,-2.4989,0;4.3306,2.517,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;7.6244,-6.276,0;7.1997,-6.7329,0;6.4754,-7.0152,0;5.8541,-6.9683,0;7.762,-4.9091,0;7.8555,-5.5257,0;5.1753,-6.5775,0;4.8227,-6.0639,0;6.7781,-3.9512,0;7.3193,-4.2616,0;4.7019,-5.2923,0;4.8851,-4.6953,0;5.9974,-3.8962,0;-1.1107,-4.0654,0;-.6108,-4.9315,0;-1.2938,-4.7484,0;4.5764,4.0847,0;4.0741,4.9494,0;4.7576,4.7682,0;2.842,4.9461,0;2.3443,4.0787,0;2.1595,4.7612,0;3.1037,-1.499,0;2.1037,-1.4988,0;4.0854,-3.9321,0;4.5855,-3.0661,0;.2553,-4.4316,0;-.2446,-3.5655,0;1.1213,-3.9317,0;.6214,-3.0657,0;3.2195,-3.432,0;3.7196,-2.566,0;1.4875,-2.5658,0;1.9874,-3.4318,0;
Duplicates	CHEMBL5190129_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p0.sdf