CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12518_p0 (10284)

Formula C₁₅H₂₀Cl₂N₂O₃

MW 347.24

InChIKey WAOQONBSWFLFPE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

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 3.08

logP 3.2505

PSA 61.8

MR 91.5122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.25691

PM7_Total_Energy_ev -3904.30618

PM7_Electronic_Energy_ev -29141.45547

PM7_Dipole_Debye 1.19764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 340.43

PM7_COSMO_Volue_cubic_ang 398.01

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.178400130718954

OPENEYE_Name 3,5-dichloro-~{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)Cl

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

InChI 1/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,10,1,14,11,5,6,2,3,4,7,21,22,17,16,19,18,20/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;;s8;s8;s9;;;s11;s12;s10s11s15;s7s14;d7;s3;s4s13;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s19;/rC:4.8206,5.2826,0;3.8161,3.5472,0;3.3182,4.4145,0;4.8213,3.5476,0;3.8154,5.2822,0;5.3286,4.4153,0;3.3151,2.6817,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;6.319,2.6777,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;2.3151,2.6828,0;3.8142,1.8152,0;2.3182,4.4141,0;5.319,2.6803,0;3.3138,6.1473,0;6.3286,4.4157,0;5.0691,5.7164,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;6.3203,3.1777,0;6.3178,2.1777,0;6.819,2.6765,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;2.0656,3.1161,0;2.0681,4.8471,0;

Duplicates DB12518_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.sdf

Formula	C₁₅H₂₀Cl₂N₂O₃
MW	347.24
InChIKey	WAOQONBSWFLFPE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
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	3.08
logP	3.2505
PSA	61.8
MR	91.5122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.25691
PM7_Total_Energy_ev	-3904.30618
PM7_Electronic_Energy_ev	-29141.45547
PM7_Dipole_Debye	1.19764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	340.43
PM7_COSMO_Volue_cubic_ang	398.01
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.178400130718954
OPENEYE_Name	3,5-dichloro-~{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)Cl
Canonical_SMILES	CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(c1OC)Cl
InChI	1/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,10,1,14,11,5,6,2,3,4,7,21,22,17,16,19,18,20/F:m/rA:42cCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;;s8;s8;s9;;;s11;s12;s10s11s15;s7s14;d7;s3;s4s13;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s19;/rC:4.8206,5.2826,0;3.8161,3.5472,0;3.3182,4.4145,0;4.8213,3.5476,0;3.8154,5.2822,0;5.3286,4.4153,0;3.3151,2.6817,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;6.319,2.6777,0;1.8142,1.8173,0;.4981,3.2926,0;.5008,1.5426,0;2.3151,2.6828,0;3.8142,1.8152,0;2.3182,4.4141,0;5.319,2.6803,0;3.3138,6.1473,0;6.3286,4.4157,0;5.0691,5.7164,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;6.3203,3.1777,0;6.3178,2.1777,0;6.819,2.6765,0;2.247,1.5668,0;1.3815,2.0678,0;.9981,3.2934,0;-.0019,3.2918,0;2.0656,3.1161,0;2.0681,4.8471,0;
Duplicates	DB12518_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p0.sdf