CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189207 (103456)

Formula C₆H₇PS

MW 142.16

InChIKey JOYCGVNNJGUKPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

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 2.48

logP 1.4757

PSA 52.39

MR 43.038

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.79031

PM7_Total_Energy_ev -1183.27484

PM7_Electronic_Energy_ev -5073.0442

PM7_Dipole_Debye 2.7047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 165.35

PM7_COSMO_Volue_cubic_ang 165.7

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.250810014682491

OPENEYE_Name 2-phosphanylbenzenethiol

SMILES c1ccc(c(c1)P)S

Canonical_SMILES Pc1ccccc1S

InChI 1/C6H7PS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

InChI_3D 1S/C6H7PS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCPSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;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;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI189207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.sdf

Formula	C₆H₇PS
MW	142.16
InChIKey	JOYCGVNNJGUKPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
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	2.48
logP	1.4757
PSA	52.39
MR	43.038
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.79031
PM7_Total_Energy_ev	-1183.27484
PM7_Electronic_Energy_ev	-5073.0442
PM7_Dipole_Debye	2.7047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	165.35
PM7_COSMO_Volue_cubic_ang	165.7
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.250810014682491
OPENEYE_Name	2-phosphanylbenzenethiol
SMILES	c1ccc(c(c1)P)S
Canonical_SMILES	Pc1ccccc1S
InChI	1/C6H7PS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
InChI_3D	1S/C6H7PS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCPSHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;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;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI189207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189207.sdf