CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23681 (7426)

Formula C₁₂H₈S

MW 184.26

InChIKey IYYZUPMFVPLQIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 3

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 4.0545

PSA 28.24

MR 59.331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.90912

PM7_Total_Energy_ev -1758.34758

PM7_Electronic_Energy_ev -9926.85475

PM7_Dipole_Debye 1.07075

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 204.62

PM7_COSMO_Volue_cubic_ang 214.44

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 2.672686533927168

OPENEYE_Name dibenzothiophene

SMILES c1ccc2c(c1)c3ccccc3s2

Canonical_SMILES c1ccc2c(c1)sc1c2cccc1

InChI 1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChI_3D 1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:21nCCCCCCCCCCCCSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;

Duplicates ChEBI23681

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.sdf

Formula	C₁₂H₈S
MW	184.26
InChIKey	IYYZUPMFVPLQIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	3
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	4.0545
PSA	28.24
MR	59.331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.90912
PM7_Total_Energy_ev	-1758.34758
PM7_Electronic_Energy_ev	-9926.85475
PM7_Dipole_Debye	1.07075
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	204.62
PM7_COSMO_Volue_cubic_ang	214.44
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	2.672686533927168
OPENEYE_Name	dibenzothiophene
SMILES	c1ccc2c(c1)c3ccccc3s2
Canonical_SMILES	c1ccc2c(c1)sc1c2cccc1
InChI	1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
InChI_3D	1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:21nCCCCCCCCCCCCSHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;2.4666,1.122,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;
Duplicates	ChEBI23681
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023500-0000023749/ChEBI23681.sdf