CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188315_s0_p0 (102663)

Formula C₁₀H₈N₂O₂S

MW 220.25

InChIKey YBHQCJILTOVLHD-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

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 1.76

logP 1.9594

PSA 98.48

MR 64.1544

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.62048

PM7_Total_Energy_ev -2475.16071

PM7_Electronic_Energy_ev -13508.84351

PM7_Dipole_Debye 3.78341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 230.64

PM7_COSMO_Volue_cubic_ang 242.88

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 3.4227267256202407

OPENEYE_Name (5~{Z})-5-[(4-hydroxyphenyl)methylene]-2-imino-thiazolidin-4-one

SMILES c1cc(ccc1C=C2C(=O)NC(=N)S2)O

Canonical_SMILES O=C1NC(=N)S/C/1=Cc1ccc(cc1)O

InChI 1/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/f/h11-12H

InChI_3D 1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5-

AuxInfo 1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,14,13,15/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;s8s9;d8;s6;s7s9;s1;s2;s3;s4;s10;s11;s12;s14;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;-2.5686,5.3373,0;

Duplicates ChEBI188315_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.sdf

Formula	C₁₀H₈N₂O₂S
MW	220.25
InChIKey	YBHQCJILTOVLHD-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
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	1.76
logP	1.9594
PSA	98.48
MR	64.1544
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.62048
PM7_Total_Energy_ev	-2475.16071
PM7_Electronic_Energy_ev	-13508.84351
PM7_Dipole_Debye	3.78341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	230.64
PM7_COSMO_Volue_cubic_ang	242.88
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	3.4227267256202407
OPENEYE_Name	(5~{Z})-5-[(4-hydroxyphenyl)methylene]-2-imino-thiazolidin-4-one
SMILES	c1cc(ccc1C=C2C(=O)NC(=N)S2)O
Canonical_SMILES	O=C1NC(=N)S/C/1=Cc1ccc(cc1)O
InChI	1/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/f/h11-12H
InChI_3D	1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5-
AuxInfo	1/1/N:1,2,3,4,10,5,6,7,8,9,11,12,14,13,15/E:(1,2)(3,4)/F:m/E:m/rA:23nCCCCCCCCCCNNOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;s8s9;d8;s6;s7s9;s1;s2;s3;s4;s10;s11;s12;s14;/rC:-2.4181,2.5445,0;-.7211,2.9059,0;-2.6274,3.5277,0;-.9305,3.8891,0;-1.466,2.2386,0;-1.8847,4.2049,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;-.5889,-.8082,0;-2.093,5.183,0;.5007,1.5426,0;-2.789,2.2093,0;-.2458,2.7509,0;-3.1035,3.6806,0;-.5581,4.2227,0;-1.6291,.9258,0;2.3692,1.7486,0;1.2948,-.4048,0;-2.5686,5.3373,0;
Duplicates	ChEBI188315_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188315_s0_p0.sdf