CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03630 (3910)

Formula C₇H₇IS

MW 250.1

InChIKey KVYARXTXGITUCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 2.721

PSA 38.8

MR 52.054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.94483

PM7_Total_Energy_ev -1354.20434

PM7_Electronic_Energy_ev -6299.56703

PM7_Dipole_Debye 2.56754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 188.96

PM7_COSMO_Volue_cubic_ang 198.35

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.5695062177099603

OPENEYE_Name (2-iodophenyl)methanethiol

SMILES c1ccc(c(c1)CS)I

Canonical_SMILES SCc1ccccc1I

InChI 1/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

InChI_3D 1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

AuxInfo 1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCSIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;

Duplicates DB03630

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.sdf

Formula	C₇H₇IS
MW	250.1
InChIKey	KVYARXTXGITUCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	2.721
PSA	38.8
MR	52.054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.94483
PM7_Total_Energy_ev	-1354.20434
PM7_Electronic_Energy_ev	-6299.56703
PM7_Dipole_Debye	2.56754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	188.96
PM7_COSMO_Volue_cubic_ang	198.35
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.5695062177099603
OPENEYE_Name	(2-iodophenyl)methanethiol
SMILES	c1ccc(c(c1)CS)I
Canonical_SMILES	SCc1ccccc1I
InChI	1/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
InChI_3D	1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
AuxInfo	1/0/N:1,2,3,4,7,5,6,9,8/rA:16nCCCCCCCSIHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;s6;s1;s2;s3;s4;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.604,2.9976,0;
Duplicates	DB03630
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03630.sdf