CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194919 (108106)

Formula C₆H₇NO₂S

MW 157.19

InChIKey DGGJQLCAYQCPDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.6981

PSA 80.56

MR 40.0029

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.69386

PM7_Total_Energy_ev -1784.98573

PM7_Electronic_Energy_ev -8272.992

PM7_Dipole_Debye 1.30359

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 175.86

PM7_COSMO_Volue_cubic_ang 172.93

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.645733131325753

OPENEYE_Name methyl 2-aminothiophene-3-carboxylate

SMILES c1csc(c1C(=O)OC)N

Canonical_SMILES COC(=O)c1ccsc1N

InChI 1/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3

InChI_3D 1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,7,8,9,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;d3;s3;;s4;d5;s5s6;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;1.7673,-2.5325,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;2.6359,.9244,0;2.3694,1.7484,0;

Duplicates ChEBI194919

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.sdf

Formula	C₆H₇NO₂S
MW	157.19
InChIKey	DGGJQLCAYQCPDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.6981
PSA	80.56
MR	40.0029
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.69386
PM7_Total_Energy_ev	-1784.98573
PM7_Electronic_Energy_ev	-8272.992
PM7_Dipole_Debye	1.30359
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	175.86
PM7_COSMO_Volue_cubic_ang	172.93
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.645733131325753
OPENEYE_Name	methyl 2-aminothiophene-3-carboxylate
SMILES	c1csc(c1C(=O)OC)N
Canonical_SMILES	COC(=O)c1ccsc1N
InChI	1/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
InChI_3D	1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,7,8,9,10/rA:17nCCCCCCNOOSHHHHHHH/rB:d1;s1;d3;s3;;s4;d5;s5s6;s2s4;s1;s2;s6;s6;s6;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;1.5883,-.8097,0;1.7673,-2.5325,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.3624,-2.8259,0;2.1721,-2.2391,0;2.0607,-2.9374,0;2.6359,.9244,0;2.3694,1.7484,0;
Duplicates	ChEBI194919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194919.sdf