CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06986 (6326)

Formula C₁₆H₁₃ClN₂O₂S

MW 332.8

InChIKey LRHOLHTVXXSIMG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.6618

PSA 93.36

MR 87.4897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.70354

PM7_Total_Energy_ev -3546.16893

PM7_Electronic_Energy_ev -24512.44659

PM7_Dipole_Debye 1.69068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 328.51

PM7_COSMO_Volue_cubic_ang 361.5

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.9676832127712647

OPENEYE_Name 2-chloro-~{N}-[(1~{R},2~{R})-1-hydroxyindan-2-yl]-6~{H}-thieno[2,3-b]pyrrole-5-carboxamide

SMILES c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl

Canonical_SMILES Clc1cc2c(s1)[nH]c(c2)C(=O)N[C@@H]1Cc2c([C@H]1O)cccc2

InChI 1/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/f/h18H

InChI_3D 1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,8,7,9,16,10,12,15,13,11,22,18,17,20,19,21/F:m/rA:35cCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;d3;d4s8;d5;d7;d6;s10;s8;s9;s14s15;s10s11;s13s16;d13;s15;s11s12;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s20;/rC:-5.3702,-3.4147,0;-6.0399,-2.6643,0;-4.3844,-3.2158,0;-5.7237,-1.7149,0;.5842,-.8118,0;2.4863,-.821,0;1.5367,-.5071,0;-4.0749,-2.2589,0;-4.7455,-1.5075,0;;1.5413,.493,0;3.0782,-.0149,0;-1,.0045,0;-3.1532,-1.8532,0;-4.2381,-.6375,0;-3.2539,-.8513,0;.5915,.8064,0;-1.5039,-.8592,0;-1.4961,.8728,0;-3.69,1.0245,0;2.4944,.797,0;4.0782,-.0199,0;-5.5282,-3.8891,0;-6.5295,-2.7654,0;-4.0515,-3.5888,0;-6.0569,-1.342,0;.4275,-1.2866,0;2.6384,-1.2973,0;-3.0008,-2.3294,0;-2.6637,-1.7514,0;-4.694,-.4321,0;-3.1994,-.3542,0;.4392,1.2826,0;-1.2559,-1.2934,0;-4.0229,1.3975,0;

Duplicates DB06986

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.sdf

Formula	C₁₆H₁₃ClN₂O₂S
MW	332.8
InChIKey	LRHOLHTVXXSIMG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.6618
PSA	93.36
MR	87.4897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.70354
PM7_Total_Energy_ev	-3546.16893
PM7_Electronic_Energy_ev	-24512.44659
PM7_Dipole_Debye	1.69068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	328.51
PM7_COSMO_Volue_cubic_ang	361.5
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.9676832127712647
OPENEYE_Name	2-chloro-~{N}-[(1~{R},2~{R})-1-hydroxyindan-2-yl]-6~{H}-thieno[2,3-b]pyrrole-5-carboxamide
SMILES	c1ccc2c(c1)CC(C2O)NC(=O)c3cc4cc(sc4[nH]3)Cl
Canonical_SMILES	Clc1cc2c(s1)[nH]c(c2)C(=O)N[C@@H]1Cc2c([C@H]1O)cccc2
InChI	1/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/f/h18H
InChI_3D	1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,8,7,9,16,10,12,15,13,11,22,18,17,20,19,21/F:m/rA:35cCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;d3;d4s8;d5;d7;d6;s10;s8;s9;s14s15;s10s11;s13s16;d13;s15;s11s12;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s20;/rC:-5.3702,-3.4147,0;-6.0399,-2.6643,0;-4.3844,-3.2158,0;-5.7237,-1.7149,0;.5842,-.8118,0;2.4863,-.821,0;1.5367,-.5071,0;-4.0749,-2.2589,0;-4.7455,-1.5075,0;;1.5413,.493,0;3.0782,-.0149,0;-1,.0045,0;-3.1532,-1.8532,0;-4.2381,-.6375,0;-3.2539,-.8513,0;.5915,.8064,0;-1.5039,-.8592,0;-1.4961,.8728,0;-3.69,1.0245,0;2.4944,.797,0;4.0782,-.0199,0;-5.5282,-3.8891,0;-6.5295,-2.7654,0;-4.0515,-3.5888,0;-6.0569,-1.342,0;.4275,-1.2866,0;2.6384,-1.2973,0;-3.0008,-2.3294,0;-2.6637,-1.7514,0;-4.694,-.4321,0;-3.1994,-.3542,0;.4392,1.2826,0;-1.2559,-1.2934,0;-4.0229,1.3975,0;
Duplicates	DB06986
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06986.sdf