CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190656 (104588)

Formula C₁₂H₉NO₂S

MW 231.27

InChIKey NFKOTVHQEVUACX-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.1969

PSA 77.9

MR 64.9743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.89072

PM7_Total_Energy_ev -2547.98971

PM7_Electronic_Energy_ev -14096.27137

PM7_Dipole_Debye 3.82835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 253.99

PM7_COSMO_Volue_cubic_ang 262.51

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.4375690146826843

OPENEYE_Name 4-[(~{E})-2-thienylmethyleneamino]benzoic acid

SMILES c1cc(sc1)C=Nc2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)/N=C/c1cccs1

InChI 1/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-8H,(H,14,15)/b13-8+

AuxInfo 1/1/N:1,6,2,3,4,5,7,11,8,9,10,12,13,14,15,16/E:(3,4)(5,6)(14,15)/F:1,6,2,3,4,5,7,11,8,9,10,12,13,15,14,16/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCNOOSHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;s9w11;d12;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s15;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;6.2899,3.4713,0;2.4741,2.2373,0;7.0321,2.8011,0;6.4992,4.4491,0;.5008,1.5426,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.9749,4.603,0;

Duplicates ChEBI190656

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.sdf

Formula	C₁₂H₉NO₂S
MW	231.27
InChIKey	NFKOTVHQEVUACX-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.1969
PSA	77.9
MR	64.9743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.89072
PM7_Total_Energy_ev	-2547.98971
PM7_Electronic_Energy_ev	-14096.27137
PM7_Dipole_Debye	3.82835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	253.99
PM7_COSMO_Volue_cubic_ang	262.51
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.4375690146826843
OPENEYE_Name	4-[(~{E})-2-thienylmethyleneamino]benzoic acid
SMILES	c1cc(sc1)C=Nc2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)/N=C/c1cccs1
InChI	1/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9NO2S/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-8H,(H,14,15)/b13-8+
AuxInfo	1/1/N:1,6,2,3,4,5,7,11,8,9,10,12,13,14,15,16/E:(3,4)(5,6)(14,15)/F:1,6,2,3,4,5,7,11,8,9,10,12,13,15,14,16/E:(3,4)(5,6)/rA:25nCCCCCCCCCCCCNOOSHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;s9w11;d12;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s15;/rC:;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5266,0;1.0015,0,0;-.3065,.9518,0;5.3384,3.1636,0;3.4256,2.545,0;1.3133,.9518,0;2.2648,1.2595,0;6.2899,3.4713,0;2.4741,2.2373,0;7.0321,2.8011,0;6.4992,4.4491,0;.5008,1.5426,0;-.2944,-.4041,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;1.2949,-.4049,0;-.7821,1.1061,0;2.6359,.9244,0;6.9749,4.603,0;
Duplicates	ChEBI190656
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190656.sdf