CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192806 (2535243)

Formula C₁₂H₉NS

MW 199.27

InChIKey JIGOHKABACJGLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 25

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 3.44

logP 4.2179

PSA 54.26

MR 63.7354

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.61347

PM7_Total_Energy_ev -1958.23872

PM7_Electronic_Energy_ev -11492.96969

PM7_Dipole_Debye 1.12713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.981

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 216.23

PM7_COSMO_Volue_cubic_ang 228.16

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 7.981

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 2.5459989419795224

OPENEYE_Name dibenzothiophen-4-amine

SMILES c1ccc2c(c1)c3cccc(c3s2)N

Canonical_SMILES Nc1cccc2c1sc1c2cccc1

InChI 1/C12H9NS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2

InChI_3D 1S/C12H9NS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.5871,1.6839,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;4.2549,2.0577,0;5.0768,1.7847,0;

Duplicates CHEMBL5192806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.sdf

Formula	C₁₂H₉NS
MW	199.27
InChIKey	JIGOHKABACJGLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	25
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	3.44
logP	4.2179
PSA	54.26
MR	63.7354
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.61347
PM7_Total_Energy_ev	-1958.23872
PM7_Electronic_Energy_ev	-11492.96969
PM7_Dipole_Debye	1.12713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.981
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	216.23
PM7_COSMO_Volue_cubic_ang	228.16
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	7.981
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	2.5459989419795224
OPENEYE_Name	dibenzothiophen-4-amine
SMILES	c1ccc2c(c1)c3cccc(c3s2)N
Canonical_SMILES	Nc1cccc2c1sc1c2cccc1
InChI	1/C12H9NS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2
InChI_3D	1S/C12H9NS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H,13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/rA:23nCCCCCCCCCCCCNSHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;.6786,.7423,0;1.9631,-.4291,0;2.9631,-.4326,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;4.5871,1.6839,0;2.4666,1.122,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;.527,1.2188,0;4.2549,2.0577,0;5.0768,1.7847,0;
Duplicates	CHEMBL5192806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192806.sdf