CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13481_t0 (11235)

Formula C₁₄H₉ClN₂O₃S

MW 320.75

InChIKey LXIKEPCNDFVJKC-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 3

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 2.27

logP 4.0184

PSA 111.87

MR 84.7952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.24022

PM7_Total_Energy_ev -3542.9111

PM7_Electronic_Energy_ev -23718.7463

PM7_Dipole_Debye 3.35987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 289.86

PM7_COSMO_Volue_cubic_ang 326.45

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 3.503976040234912

OPENEYE_Name (3~{Z})-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-oxo-indoline-1-carboxamide

SMILES c1cc(sc1)C(=C2c3cc(ccc3N(C2=O)C(=O)N)Cl)O

Canonical_SMILES Clc1ccc2c(c1)/C(=C(c1cccs1)/O)/C(=O)N2C(=O)N

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/h1-6,18H,(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/h1-6,18H,(H2,16,20)/b12-11-

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;s11;s10w11;;s8s12s14;s14;d12;d14;s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s16;s16;s19;/rC:5.3853,-2.2829,0;.868,1.5138,0;0,1.0058,0;4.3892,-2.3861,0;.868,-.4978,0;5.5921,-1.3046,0;1.736,-.0012,0;1.736,1.0058,0;;3.9809,-1.4715,0;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;2.3336,-2.0067,0;4.7282,-.8001,0;-.8653,-.5013,0;5.7198,-2.6545,0;.868,2.0138,0;-.4337,1.2545,0;4.1391,-2.8191,0;.8677,-.9978,0;6.0492,-1.102,0;1.8446,2.9071,0;2.4882,3.4866,0;1.8445,-1.9027,0;

Duplicates DB13481_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.sdf

Formula	C₁₄H₉ClN₂O₃S
MW	320.75
InChIKey	LXIKEPCNDFVJKC-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	3
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	2.27
logP	4.0184
PSA	111.87
MR	84.7952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.24022
PM7_Total_Energy_ev	-3542.9111
PM7_Electronic_Energy_ev	-23718.7463
PM7_Dipole_Debye	3.35987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	289.86
PM7_COSMO_Volue_cubic_ang	326.45
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	3.503976040234912
OPENEYE_Name	(3~{Z})-5-chloro-3-[hydroxy(2-thienyl)methylene]-2-oxo-indoline-1-carboxamide
SMILES	c1cc(sc1)C(=C2c3cc(ccc3N(C2=O)C(=O)N)Cl)O
Canonical_SMILES	Clc1ccc2c(c1)/C(=C(c1cccs1)/O)/C(=O)N2C(=O)N
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/h1-6,18H,(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/h1-6,18H,(H2,16,20)/b12-11-
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;s11;s10w11;;s8s12s14;s14;d12;d14;s13;s6s10;s9;s1;s2;s3;s4;s5;s6;s16;s16;s19;/rC:5.3853,-2.2829,0;.868,1.5138,0;0,1.0058,0;4.3892,-2.3861,0;.868,-.4978,0;5.5921,-1.3046,0;1.736,-.0012,0;1.736,1.0058,0;;3.9809,-1.4715,0;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;2.3336,-2.0067,0;4.7282,-.8001,0;-.8653,-.5013,0;5.7198,-2.6545,0;.868,2.0138,0;-.4337,1.2545,0;4.1391,-2.8191,0;.8677,-.9978,0;6.0492,-1.102,0;1.8446,2.9071,0;2.4882,3.4866,0;1.8445,-1.9027,0;
Duplicates	DB13481_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13481_t0.sdf