CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192862_p0 (2535308)

Formula C₂₅H₂₇ClN₂O₂

MW 422.95

InChIKey JXHAOESPARTMAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 5

logP 5.2204

PSA 36.69

MR 124.129

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.41696

PM7_Total_Energy_ev -4663.55332

PM7_Electronic_Energy_ev -40475.44528

PM7_Dipole_Debye 4.64907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 442.71

PM7_COSMO_Volue_cubic_ang 520.75

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.5395

PM7_Electronigativity_ev 4.5395

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.541257892465162

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

SMILES c1ccc(cc1)CCN2CCC(CC2)N(C(=O)c3ccco3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN(C(=O)c1ccco1)C1CCN(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

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

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;4.1254,-2.7962,0;.8675,5.5181,0;-.8675,5.5181,0;-.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;0,5.0104,0;.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;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-.5946,-6.0482,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;4.6105,-2.9175,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.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;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL5192862_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.sdf

Formula	C₂₅H₂₇ClN₂O₂
MW	422.95
InChIKey	JXHAOESPARTMAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	5
logP	5.2204
PSA	36.69
MR	124.129
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.41696
PM7_Total_Energy_ev	-4663.55332
PM7_Electronic_Energy_ev	-40475.44528
PM7_Dipole_Debye	4.64907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	442.71
PM7_COSMO_Volue_cubic_ang	520.75
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.5395
PM7_Electronigativity_ev	4.5395
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.541257892465162
OPENEYE_Name	~{N}-[(4-chlorophenyl)methyl]-~{N}-[1-(2-phenylethyl)-4-piperidyl]furan-2-carboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(C(=O)c3ccco3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN(C(=O)c1ccco1)C1CCN(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
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
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,7.0208,0;.8675,6.5233,0;-.8675,6.5233,0;4.1254,-2.7962,0;.8675,5.5181,0;-.8675,5.5181,0;-.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;0,5.0104,0;.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;;0,4.0104,0;.7807,-2.281,0;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;2.4515,-.2296,0;2.5076,-2.9104,0;-.5946,-6.0482,0;0,7.5208,0;1.3001,6.7739,0;-1.3002,6.7739,0;4.6105,-2.9175,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.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;.5,4.0104,0;-.5,4.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL5192862_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192862_p0.sdf