CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47795 (13822)

Formula C₁₂H₁₀N₂O₂S

MW 246.28

InChIKey GTTVJFCVXYCPHB-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 1.5501

PSA 90.75

MR 71.9455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.91522

PM7_Total_Energy_ev -2747.89018

PM7_Electronic_Energy_ev -16692.29887

PM7_Dipole_Debye 3.9234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.814

PM7_COSMO_Area_square_ang 253.11

PM7_COSMO_Volue_cubic_ang 271.52

PM7_Electron_Affinity_ev 0.814

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 2.8640175823477043

OPENEYE_Name (4~{R})-2-(1~{H}-indol-3-yl)-4,5-dihydrothiazole-4-carboxylic acid

SMILES c1ccc2c(c1)c(c[nH]2)C3=NC(CS3)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CSC(=N1)c1c[nH]c2c1cccc2

InChI 1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,6,7,8,12,9,10,14,13,15,16,17/E:(15,16)/F:1,2,3,4,5,11,6,7,8,12,9,10,14,13,16,15,17/rA:27cCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s10s11;d9s12;s5s8;d10;s10;s9s11;s1;s2;s3;s4;s5;s11;s11;s12;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.9508,-2.4705,0;3.0048,-2.8832,0;3.9563,-2.5755,0;3.9551,-1.5741,0;2.6938,1.3169,0;5.5389,-3.2793,0;5.3572,-1.5568,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.2085,-3.3398,0;2.5725,-3.1343,0;4.0601,-3.0646,0;2.8483,1.7924,0;5.8544,-1.5044,0;

Duplicates ChEBI47795;ChEBI47796

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.sdf

Formula	C₁₂H₁₀N₂O₂S
MW	246.28
InChIKey	GTTVJFCVXYCPHB-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	1.5501
PSA	90.75
MR	71.9455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.91522
PM7_Total_Energy_ev	-2747.89018
PM7_Electronic_Energy_ev	-16692.29887
PM7_Dipole_Debye	3.9234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.814
PM7_COSMO_Area_square_ang	253.11
PM7_COSMO_Volue_cubic_ang	271.52
PM7_Electron_Affinity_ev	0.814
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	2.8640175823477043
OPENEYE_Name	(4~{R})-2-(1~{H}-indol-3-yl)-4,5-dihydrothiazole-4-carboxylic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C3=NC(CS3)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CSC(=N1)c1c[nH]c2c1cccc2
InChI	1/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H10N2O2S/c15-12(16)10-6-17-11(14-10)8-5-13-9-4-2-1-3-7(8)9/h1-5,10,13H,6H2,(H,15,16)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,6,7,8,12,9,10,14,13,15,16,17/E:(15,16)/F:1,2,3,4,5,11,6,7,8,12,9,10,14,13,16,15,17/rA:27cCCCCCCCCCCCCNNOOSHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s10s11;d9s12;s5s8;d10;s10;s9s11;s1;s2;s3;s4;s5;s11;s11;s12;s14;s16;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.9508,-2.4705,0;3.0048,-2.8832,0;3.9563,-2.5755,0;3.9551,-1.5741,0;2.6938,1.3169,0;5.5389,-3.2793,0;5.3572,-1.5568,0;2.4131,-2.0767,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.2085,-3.3398,0;2.5725,-3.1343,0;4.0601,-3.0646,0;2.8483,1.7924,0;5.8544,-1.5044,0;
Duplicates	ChEBI47795;ChEBI47796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47795.sdf