CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190129_p7 (2532305)

Formula C₂₇H₄₁N₂O₂

MW 425.63

InChIKey ZPQCQCBRYIFSRA-RGUIRLLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.56

logP 5.4457

PSA 33.98

MR 133.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.16983

PM7_Total_Energy_ev -4827.44391

PM7_Electronic_Energy_ev -49917.27922

PM7_Dipole_Debye 7.06227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.534

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 440.66

PM7_COSMO_Volue_cubic_ang 569.16

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 11.534

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -7.7295

PM7_Electronigativity_ev 7.7295

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 7.851908299382311

OPENEYE_Name (~{S})-butyl-(2-cycloheptylethyl)-[[4-(dimethylcarbamoyloxy)-1-naphthyl]methyl]ammonium

SMILES c1ccc2c(c1)c(ccc2OC(=O)N(C)C)C[NH+](CCC3CCCCCC3)CCCC

Canonical_SMILES CCCC[N@H+](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/p+1/fC27H41N2O2/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.1828,-3.4749,0;-2.5578,-4.2556,0;-2.9582,-2.4933,0;-1.5509,-4.257,0;-2.0508,-2.0581,0;-.9212,-3.4762,0;-1.1464,-2.4985,0;6.6036,-2.4994,0;4.3252,4.517,0;2.5932,4.5124,0;2.6037,-1.4989,0;.6036,-2.4987,0;5.6036,-2.4993,0;4.6036,-2.4991,0;1.6036,-2.4988,0;3.6036,-2.499,0;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;-3.6333,-3.2581,0;-3.4941,-3.8662,0;-3.0081,-4.4729,0;-2.4467,-4.7431,0;-3.0688,-2.0057,0;-3.4582,-2.4928,0;-1.6635,-4.7442,0;-1.1013,-4.4758,0;-1.7377,-1.6683,0;-2.3615,-1.6664,0;-.6106,-3.8681,0;-.4706,-3.2595,0;-1.0341,-2.0112,0;6.6035,-2.9994,0;6.6036,-1.9994,0;7.1036,-2.4994,0;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;2.1037,-1.4988,0;3.1037,-1.499,0;.6035,-2.9987,0;.6036,-1.9987,0;5.6036,-1.9993,0;5.6035,-2.9993,0;4.6036,-1.9991,0;4.6035,-2.9991,0;1.6035,-2.9988,0;1.6036,-1.9988,0;3.6036,-1.999,0;3.6035,-2.999,0;2.6035,-2.9989,0;

Duplicates CHEMBL5190129_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.sdf

Formula	C₂₇H₄₁N₂O₂
MW	425.63
InChIKey	ZPQCQCBRYIFSRA-RGUIRLLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.56
logP	5.4457
PSA	33.98
MR	133.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.16983
PM7_Total_Energy_ev	-4827.44391
PM7_Electronic_Energy_ev	-49917.27922
PM7_Dipole_Debye	7.06227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.534
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	440.66
PM7_COSMO_Volue_cubic_ang	569.16
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	11.534
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-7.7295
PM7_Electronigativity_ev	7.7295
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	7.851908299382311
OPENEYE_Name	(~{S})-butyl-(2-cycloheptylethyl)-[[4-(dimethylcarbamoyloxy)-1-naphthyl]methyl]ammonium
SMILES	c1ccc2c(c1)c(ccc2OC(=O)N(C)C)C[NH+](CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCC[N@H+](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/p+1/fC27H41N2O2/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;-3.1828,-3.4749,0;-2.5578,-4.2556,0;-2.9582,-2.4933,0;-1.5509,-4.257,0;-2.0508,-2.0581,0;-.9212,-3.4762,0;-1.1464,-2.4985,0;6.6036,-2.4994,0;4.3252,4.517,0;2.5932,4.5124,0;2.6037,-1.4989,0;.6036,-2.4987,0;5.6036,-2.4993,0;4.6036,-2.4991,0;1.6036,-2.4988,0;3.6036,-2.499,0;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;-3.6333,-3.2581,0;-3.4941,-3.8662,0;-3.0081,-4.4729,0;-2.4467,-4.7431,0;-3.0688,-2.0057,0;-3.4582,-2.4928,0;-1.6635,-4.7442,0;-1.1013,-4.4758,0;-1.7377,-1.6683,0;-2.3615,-1.6664,0;-.6106,-3.8681,0;-.4706,-3.2595,0;-1.0341,-2.0112,0;6.6035,-2.9994,0;6.6036,-1.9994,0;7.1036,-2.4994,0;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;2.1037,-1.4988,0;3.1037,-1.499,0;.6035,-2.9987,0;.6036,-1.9987,0;5.6036,-1.9993,0;5.6035,-2.9993,0;4.6036,-1.9991,0;4.6035,-2.9991,0;1.6035,-2.9988,0;1.6036,-1.9988,0;3.6036,-1.999,0;3.6035,-2.999,0;2.6035,-2.9989,0;
Duplicates	CHEMBL5190129_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190129_p7.sdf