CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192862_p7 (2535309)

Formula C₂₅H₂₈ClN₂O₂

MW 423.96

InChIKey JXHAOESPARTMAL-IGSPKTBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 5

logP 5.4346

PSA 37.89

MR 125.091

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.60326

PM7_Total_Energy_ev -4671.21916

PM7_Electronic_Energy_ev -41024.02411

PM7_Dipole_Debye 8.06474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -3.471

PM7_COSMO_Area_square_ang 444.09

PM7_COSMO_Volue_cubic_ang 523.1

PM7_Electron_Affinity_ev 3.471

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 8.419

PM7_Global_Hardness_ev 4.2095

PM7_Global_Softness_ev 0.2375579047392802

PM7_Chemical_Potential_ev -7.6805

PM7_Electronigativity_ev 7.6805

PM7_Back_Donation_Energy_ev -1.052375

PM7_Electrophilicity_ev 7.006779932295997

OPENEYE_Name ~{N}-[(4-chlorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]furan-2-carboxamide

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccco3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN(C(=O)c1ccco1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1

InChI 1/C25H27ClN2O2/c26-22-10-8-21(9-11-22)19-28(25(29)24-7-4-18-30-24)23-13-16-27(17-14-23)15-12-20-5-2-1-3-6-20/h1-11,18,23H,12-17,19H2/p+1/fC25H28ClN2O2/h27H/q+1

InChI_3D 1S/C25H27ClN2O2/c26-22-10-8-21(9-11-22)19-28(25(29)24-7-4-18-30-24)23-13-16-27(17-14-23)15-12-20-5-2-1-3-6-20/h1-11,18,23H,12-17,19H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,8,9,10,23,18,19,25,20,21,12,24,13,14,15,22,16,17,30,26,27,28,29/E:(2,3)(5,6)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;s18;s19;s18s19;s13;s14;s23;s20s21s25;s17s22s24;d17;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.1254,-2.7962,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;3.7499,-1.8677,0;3.358,-3.4372,0;-2.4161,4.8783,0;.4377,-3.2204,0;-.2517,-5.1089,0;2.7506,-1.9356,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-.5946,-6.0482,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;4.6105,-2.9175,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.8682,-3.0064,0;1.5744,-3.8981,0;-1.3852,-4.4194,0;1.0595,-5.3118,0;4.0152,-1.4439,0;3.3933,-3.936,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5192862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.sdf

Formula	C₂₅H₂₈ClN₂O₂
MW	423.96
InChIKey	JXHAOESPARTMAL-IGSPKTBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	5
logP	5.4346
PSA	37.89
MR	125.091
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.60326
PM7_Total_Energy_ev	-4671.21916
PM7_Electronic_Energy_ev	-41024.02411
PM7_Dipole_Debye	8.06474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-3.471
PM7_COSMO_Area_square_ang	444.09
PM7_COSMO_Volue_cubic_ang	523.1
PM7_Electron_Affinity_ev	3.471
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	8.419
PM7_Global_Hardness_ev	4.2095
PM7_Global_Softness_ev	0.2375579047392802
PM7_Chemical_Potential_ev	-7.6805
PM7_Electronigativity_ev	7.6805
PM7_Back_Donation_Energy_ev	-1.052375
PM7_Electrophilicity_ev	7.006779932295997
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]-~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]furan-2-carboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(C(=O)c3ccco3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN(C(=O)c1ccco1)[C@@H]1CC[N@H+](CC1)CCc1ccccc1
InChI	1/C25H27ClN2O2/c26-22-10-8-21(9-11-22)19-28(25(29)24-7-4-18-30-24)23-13-16-27(17-14-23)15-12-20-5-2-1-3-6-20/h1-11,18,23H,12-17,19H2/p+1/fC25H28ClN2O2/h27H/q+1
InChI_3D	1S/C25H27ClN2O2/c26-22-10-8-21(9-11-22)19-28(25(29)24-7-4-18-30-24)23-13-16-27(17-14-23)15-12-20-5-2-1-3-6-20/h1-11,18,23H,12-17,19H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,8,9,10,23,18,19,25,20,21,12,24,13,14,15,22,16,17,30,26,27,28,29/E:(2,3)(5,6)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d7;s8;s4;d4;d5s6;s7d8;s9d10;d11;s16;;;s18;s19;s18s19;s13;s14;s23;s20s21s25;s17s22s24;d17;s12s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;/rC:-3.7114,6.4158,0;-2.7274,6.5943,0;-4.0543,5.4764,0;4.1254,-2.7962,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;3.7499,-1.8677,0;3.358,-3.4372,0;-2.4161,4.8783,0;.4377,-3.2204,0;-.2517,-5.1089,0;2.7506,-1.9356,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;.7807,-2.281,0;-1.1275,3.3488,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-.5946,-6.0482,0;-4.0335,6.7982,0;-2.558,7.0647,0;-4.5467,5.3894,0;4.6105,-2.9175,0;-1.5878,5.9148,0;-3.5781,4.238,0;-.8682,-3.0064,0;1.5744,-3.8981,0;-1.3852,-4.4194,0;1.0595,-5.3118,0;4.0152,-1.4439,0;3.3933,-3.936,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.2503,-2.4525,0;.311,-2.1096,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5192862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p7.sdf