CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194610 (107783)

Formula C₈H₇NS

MW 149.21

InChIKey ZUPYTANKWDPRDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.0647

PSA 54.26

MR 46.2294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.23697

PM7_Total_Energy_ev -1439.76147

PM7_Electronic_Energy_ev -7095.27476

PM7_Dipole_Debye 2.41493

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 173.26

PM7_COSMO_Volue_cubic_ang 173.63

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 2.4086654505288525

OPENEYE_Name benzothiophen-5-amine

SMILES c1cc2c(ccs2)cc1N

Canonical_SMILES Nc1ccc2c(c1)ccs2

InChI 1/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2

InChI_3D 1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10/rA:17nCCCCCCCCNSHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates ChEBI194610

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.sdf

Formula	C₈H₇NS
MW	149.21
InChIKey	ZUPYTANKWDPRDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.0647
PSA	54.26
MR	46.2294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.23697
PM7_Total_Energy_ev	-1439.76147
PM7_Electronic_Energy_ev	-7095.27476
PM7_Dipole_Debye	2.41493
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	173.26
PM7_COSMO_Volue_cubic_ang	173.63
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	2.4086654505288525
OPENEYE_Name	benzothiophen-5-amine
SMILES	c1cc2c(ccs2)cc1N
Canonical_SMILES	Nc1ccc2c(c1)ccs2
InChI	1/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
InChI_3D	1S/C8H7NS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H,9H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10/rA:17nCCCCCCCCNSHHHHHHH/rB:d1;;;d3;s3s4;s1d4;s2d6;s7;s5s8;s1;s2;s3;s4;s5;s9;s9;/rC:0,1.0058,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	ChEBI194610
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194610.sdf