CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15492_p0 (12496)

Formula C₁₇H₂₅ClN₂O₃

MW 340.85

InChIKey AADCDMQTJNYOSS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.1595

PSA 61.8

MR 96.2752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.75411

PM7_Total_Energy_ev -3950.94499

PM7_Electronic_Energy_ev -31298.45196

PM7_Dipole_Debye 2.43952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 357.19

PM7_COSMO_Volue_cubic_ang 420.12

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 2.7284195521264585

OPENEYE_Name 5-chloro-3-ethyl-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide

SMILES c1c(c(c(c(c1Cl)OC)C(=O)NCC2CCCN2CC)O)CC

Canonical_SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl

InChI 1/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1

AuxInfo 1/1/N:12,13,14,15,17,8,9,10,1,16,3,11,6,2,4,5,7,23,19,18,21,20,22/F:m/rA:48cCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s2;;s8;s8;s9;;;;s3s12;s11;s13;s10s11s17;s7s16;d7;s4;s5s14;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/rC:5.1961,5.9318,0;4.1918,4.1963,0;5.6965,5.0601,0;5.1918,4.1967,0;3.6913,5.0681,0;4.191,5.9403,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.6965,5.0521,0;.4966,4.2926,0;2.191,5.9335,0;6.6965,5.0561,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;5.6896,3.3294,0;2.6913,5.0677,0;3.6932,6.8076,0;5.4484,6.3635,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.6985,5.5521,0;7.6945,4.5521,0;8.1965,5.0501,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6239,6.1837,0;1.7581,5.6833,0;1.9408,6.3664,0;6.6985,5.5561,0;6.6945,4.5561,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;2.4413,3.7652,0;6.1896,3.3282,0;

Duplicates DB15492_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.sdf

Formula	C₁₇H₂₅ClN₂O₃
MW	340.85
InChIKey	AADCDMQTJNYOSS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.1595
PSA	61.8
MR	96.2752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.75411
PM7_Total_Energy_ev	-3950.94499
PM7_Electronic_Energy_ev	-31298.45196
PM7_Dipole_Debye	2.43952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	357.19
PM7_COSMO_Volue_cubic_ang	420.12
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	2.7284195521264585
OPENEYE_Name	5-chloro-3-ethyl-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide
SMILES	c1c(c(c(c(c1Cl)OC)C(=O)NCC2CCCN2CC)O)CC
Canonical_SMILES	CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl
InChI	1/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
AuxInfo	1/1/N:12,13,14,15,17,8,9,10,1,16,3,11,6,2,4,5,7,23,19,18,21,20,22/F:m/rA:48cCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s2;;s8;s8;s9;;;;s3s12;s11;s13;s10s11s17;s7s16;d7;s4;s5s14;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;/rC:5.1961,5.9318,0;4.1918,4.1963,0;5.6965,5.0601,0;5.1918,4.1967,0;3.6913,5.0681,0;4.191,5.9403,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.6965,5.0521,0;.4966,4.2926,0;2.191,5.9335,0;6.6965,5.0561,0;2.1899,2.4664,0;.4981,3.2926,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;5.6896,3.3294,0;2.6913,5.0677,0;3.6932,6.8076,0;5.4484,6.3635,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.6985,5.5521,0;7.6945,4.5521,0;8.1965,5.0501,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;2.6239,6.1837,0;1.7581,5.6833,0;1.9408,6.3664,0;6.6985,5.5561,0;6.6945,4.5561,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;2.4413,3.7652,0;6.1896,3.3282,0;
Duplicates	DB15492_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p0.sdf