CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34735 (11214)

Formula C₁₄H₁₅O₂PS₂

MW 310.37

InChIKey AWZOLILCOUMRDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.7156

PSA 86.71

MR 83.9605

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.86641

PM7_Total_Energy_ev -3043.04598

PM7_Electronic_Energy_ev -20121.55434

PM7_Dipole_Debye 3.72841

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 302.32

PM7_COSMO_Volue_cubic_ang 362.61

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.892975403175397

OPENEYE_Name [ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene

SMILES c1ccc(cc1)SP(=O)(OCC)Sc2ccccc2

Canonical_SMILES CCOP(=O)(Sc1ccccc1)Sc1ccccc1

InChI 1/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3

InChI_3D 1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,19/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/rA:34nCCCCCCCCCCCCCCOOPSSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s14;d15s16;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;/rC:;3.3944,5.1264,0;-.8675,.4975,0;.8675,.4975,0;2.8969,4.2589,0;2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;1.8917,4.2589,0;1.8917,5.9939,0;0,2.0104,0;1.384,5.1264,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.866,4.2604,0;0,3.7604,0;-.366,5.1264,0;0,-.5,0;3.8944,5.1264,0;-1.3001,.2469,0;1.3001,.2469,0;3.1475,3.8263,0;3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.643,3.8252,0;1.643,6.4277,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;-2.3481,5.6934,0;-2.8481,4.8274,0;

Duplicates ChEBI34735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.sdf

Formula	C₁₄H₁₅O₂PS₂
MW	310.37
InChIKey	AWZOLILCOUMRDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.7156
PSA	86.71
MR	83.9605
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.86641
PM7_Total_Energy_ev	-3043.04598
PM7_Electronic_Energy_ev	-20121.55434
PM7_Dipole_Debye	3.72841
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	302.32
PM7_COSMO_Volue_cubic_ang	362.61
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.892975403175397
OPENEYE_Name	[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
SMILES	c1ccc(cc1)SP(=O)(OCC)Sc2ccccc2
Canonical_SMILES	CCOP(=O)(Sc1ccccc1)Sc1ccccc1
InChI	1/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChI_3D	1S/C14H15O2PS2/c1-2-16-17(15,18-13-9-5-3-6-10-13)19-14-11-7-4-8-12-14/h3-12H,2H2,1H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18,19/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/rA:34nCCCCCCCCCCCCCCOOPSSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;s14;d15s16;s11s17;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;/rC:;3.3944,5.1264,0;-.8675,.4975,0;.8675,.4975,0;2.8969,4.2589,0;2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;1.8917,4.2589,0;1.8917,5.9939,0;0,2.0104,0;1.384,5.1264,0;-3.4641,5.7604,0;-2.5981,5.2604,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.866,4.2604,0;0,3.7604,0;-.366,5.1264,0;0,-.5,0;3.8944,5.1264,0;-1.3001,.2469,0;1.3001,.2469,0;3.1475,3.8263,0;3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.643,3.8252,0;1.643,6.4277,0;-3.7141,5.3274,0;-3.2141,6.1934,0;-3.8971,6.0104,0;-2.3481,5.6934,0;-2.8481,4.8274,0;
Duplicates	ChEBI34735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34735.sdf