CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13511_p7 (11274)

Formula C₂₀H₂₅ClN₃O₂

MW 374.89

InChIKey BVPWJMCABCPUQY-WIOSZEPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 4.4494

PSA 68.79

MR 109.526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.04325

PM7_Total_Energy_ev -4204.06759

PM7_Electronic_Energy_ev -33676.17537

PM7_Dipole_Debye 15.32012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.745

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 396.58

PM7_COSMO_Volue_cubic_ang 450.63

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 10.745

PM7_Energy_Gap_ev 6.914

PM7_Global_Hardness_ev 3.457

PM7_Global_Softness_ev 0.2892681515765114

PM7_Chemical_Potential_ev -7.288

PM7_Electronigativity_ev 7.288

PM7_Back_Donation_Energy_ev -0.86425

PM7_Electrophilicity_ev 7.682230835984958

OPENEYE_Name 4-amino-~{N}-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxy-benzamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cc(c(cc3OC)N)Cl

Canonical_SMILES COc1cc(N)c(cc1C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC20H25ClN3O2/h23-24H/q+1

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)/p+1

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:51nCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;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;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;3.8417,-5.2702,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB13511_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.sdf

Formula	C₂₀H₂₅ClN₃O₂
MW	374.89
InChIKey	BVPWJMCABCPUQY-WIOSZEPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	4.4494
PSA	68.79
MR	109.526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.04325
PM7_Total_Energy_ev	-4204.06759
PM7_Electronic_Energy_ev	-33676.17537
PM7_Dipole_Debye	15.32012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.745
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	396.58
PM7_COSMO_Volue_cubic_ang	450.63
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	10.745
PM7_Energy_Gap_ev	6.914
PM7_Global_Hardness_ev	3.457
PM7_Global_Softness_ev	0.2892681515765114
PM7_Chemical_Potential_ev	-7.288
PM7_Electronigativity_ev	7.288
PM7_Back_Donation_Energy_ev	-0.86425
PM7_Electrophilicity_ev	7.682230835984958
OPENEYE_Name	4-amino-~{N}-(1-benzylpiperidin-1-ium-4-yl)-5-chloro-2-methoxy-benzamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NC(=O)c3cc(c(cc3OC)N)Cl
Canonical_SMILES	COc1cc(N)c(cc1C(=O)N[C@@H]1CC[N@H+](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)/p+1/fC20H25ClN3O2/h23-24H/q+1
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)/p+1
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:51nCCCCCCCCCCCCCCCCCCCCN+NNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;2.413,-2.8755,0;1.7198,-4.7571,0;1.4227,-3.0477,0;-1.7718,4.1135,0;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;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;3.1753,-5.8233,0;3.8417,-5.2702,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB13511_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13511_p7.sdf