CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13511_p0 (11273)

Formula C₂₀H₂₄ClN₃O₂

MW 373.88

InChIKey BVPWJMCABCPUQY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.2352

PSA 67.59

MR 108.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.89132

PM7_Total_Energy_ev -4196.39032

PM7_Electronic_Energy_ev -33263.3666

PM7_Dipole_Debye 3.00214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 393.98

PM7_COSMO_Volue_cubic_ang 451.9

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.533444015785134

OPENEYE_Name 4-amino-~{N}-(1-benzyl-4-piperidyl)-5-chloro-2-methoxy-benzamide

SMILES c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(c(cc3OC)N)Cl

Canonical_SMILES COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl

InChI 1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

AuxInfo 1/1/N:19,1,2,3,4,5,14,15,16,17,6,7,20,9,18,8,12,10,11,13,26,22,23,21,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;s9;s16s17s20;s10;s13s18;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;0,4.0104,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2484,-5.0977,0;0,3.0104,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.5838,-2.4056,0;1.547,-5.2262,0;-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;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;.5,3.0104,0;-.5,3.0104,0;3.1753,-5.8233,0;3.8417,-5.2702,0;1.6161,-1.2553,0;

Duplicates DB13511_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.sdf

Formula	C₂₀H₂₄ClN₃O₂
MW	373.88
InChIKey	BVPWJMCABCPUQY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.2352
PSA	67.59
MR	108.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.89132
PM7_Total_Energy_ev	-4196.39032
PM7_Electronic_Energy_ev	-33263.3666
PM7_Dipole_Debye	3.00214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	393.98
PM7_COSMO_Volue_cubic_ang	451.9
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.533444015785134
OPENEYE_Name	4-amino-~{N}-(1-benzyl-4-piperidyl)-5-chloro-2-methoxy-benzamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NC(=O)c3cc(c(cc3OC)N)Cl
Canonical_SMILES	COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl
InChI	1/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
AuxInfo	1/1/N:19,1,2,3,4,5,14,15,16,17,6,7,20,9,18,8,12,10,11,13,26,22,23,21,24,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s7;d7s8;s6d10;s8;;;s14;s15;s14s15;;s9;s16s17s20;s10;s13s18;d13;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s22;s22;s23;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;0,4.0104,0;2.7102,-4.5849,0;1.0811,-3.9876,0;3.0618,-3.6433,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.2484,-5.0977,0;0,3.0104,0;0,2.0104,0;3.3489,-5.3544,0;1.1236,-1.3417,0;-.2043,-2.4537,0;.0959,-4.1588,0;4.047,-3.472,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.5838,-2.4056,0;1.547,-5.2262,0;-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;.221,-5.2699,0;-.7178,-4.9256,0;-.4205,-5.5671,0;.5,3.0104,0;-.5,3.0104,0;3.1753,-5.8233,0;3.8417,-5.2702,0;1.6161,-1.2553,0;
Duplicates	DB13511_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p0.sdf