CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13481_t1 (11236)

Formula C₁₄H₉ClN₂O₃S

MW 320.75

InChIKey IZSFDUMVCVVWKW-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.9199

PSA 113.56

MR 81.2809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.96849

PM7_Total_Energy_ev -3542.47137

PM7_Electronic_Energy_ev -23736.37642

PM7_Dipole_Debye 3.07712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.315

PM7_LUMO_Energy_ev -1.137

PM7_COSMO_Area_square_ang 291.27

PM7_COSMO_Volue_cubic_ang 328.74

PM7_Electron_Affinity_ev 1.137

PM7_Ionization_Energy_ev 9.315

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.3395788701393982

OPENEYE_Name 5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide

SMILES c1cc(sc1)C(=O)c2c3cc(ccc3n(c2O)C(=O)N)Cl

Canonical_SMILES Clc1ccc2c(c1)c(C(=O)c1cccs1)c(n2C(=O)N)O

InChI 1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)/f/h16H2

InChI_3D 1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)

AuxInfo 1/1/N:1,4,3,2,6,5,9,7,8,10,11,13,12,14,21,16,15,19,17,18,20/F:m/rA:30nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7;d11;s10s11;;s8s12s14;s14;s12;d14;d13;s6s10;s9;s1;s2;s3;s4;s5;s6;s16;s16;s17;/rC:1.6742,-3.4885,0;.868,1.5138,0;0,1.0058,0;2.5408,-2.9866,0;.868,-.4978,0;.9319,-2.8185,0;1.736,-.0012,0;1.736,1.0058,0;;2.3336,-2.0067,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3337,3.0111,0;4.2858,.5024,0;3.981,2.4759,0;3.9809,-1.4715,0;1.3344,-1.9026,0;-.8653,-.5013,0;1.6219,-3.9858,0;.868,2.0138,0;-.4337,1.2545,0;2.9976,-3.1899,0;.8677,-.9978,0;.443,-2.9233,0;1.8446,2.9071,0;2.4882,3.4866,0;4.5358,.9354,0;

Duplicates DB13481_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.sdf

Formula	C₁₄H₉ClN₂O₃S
MW	320.75
InChIKey	IZSFDUMVCVVWKW-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.9199
PSA	113.56
MR	81.2809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.96849
PM7_Total_Energy_ev	-3542.47137
PM7_Electronic_Energy_ev	-23736.37642
PM7_Dipole_Debye	3.07712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.315
PM7_LUMO_Energy_ev	-1.137
PM7_COSMO_Area_square_ang	291.27
PM7_COSMO_Volue_cubic_ang	328.74
PM7_Electron_Affinity_ev	1.137
PM7_Ionization_Energy_ev	9.315
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.3395788701393982
OPENEYE_Name	5-chloro-2-hydroxy-3-(thiophene-2-carbonyl)indole-1-carboxamide
SMILES	c1cc(sc1)C(=O)c2c3cc(ccc3n(c2O)C(=O)N)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(C(=O)c1cccs1)c(n2C(=O)N)O
InChI	1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)/f/h16H2
InChI_3D	1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)
AuxInfo	1/1/N:1,4,3,2,6,5,9,7,8,10,11,13,12,14,21,16,15,19,17,18,20/F:m/rA:30nCCCCCCCCCCCCCCNNOOOSClHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s7;d11;s10s11;;s8s12s14;s14;s12;d14;d13;s6s10;s9;s1;s2;s3;s4;s5;s6;s16;s16;s17;/rC:1.6742,-3.4885,0;.868,1.5138,0;0,1.0058,0;2.5408,-2.9866,0;.868,-.4978,0;.9319,-2.8185,0;1.736,-.0012,0;1.736,1.0058,0;;2.3336,-2.0067,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.3337,3.0111,0;4.2858,.5024,0;3.981,2.4759,0;3.9809,-1.4715,0;1.3344,-1.9026,0;-.8653,-.5013,0;1.6219,-3.9858,0;.868,2.0138,0;-.4337,1.2545,0;2.9976,-3.1899,0;.8677,-.9978,0;.443,-2.9233,0;1.8446,2.9071,0;2.4882,3.4866,0;4.5358,.9354,0;
Duplicates	DB13481_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t1.sdf