CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38689_s0 (12445)

Formula C₁₀H₁₅OPS₂

MW 246.32

InChIKey KVGLBTYUCJYMND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.7952

PSA 76.43

MR 69.237

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.94192

PM7_Total_Energy_ev -2256.62088

PM7_Electronic_Energy_ev -13534.95199

PM7_Dipole_Debye 4.40422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 256.78

PM7_COSMO_Volue_cubic_ang 297.15

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.740657450674974

OPENEYE_Name ethoxy-ethyl-phenylsulfanyl-thioxo-$l^{5}-phosphane

SMILES c1ccc(cc1)SP(=S)(CC)OCC

Canonical_SMILES CC[P@@](=S)(Sc1ccccc1)OCC

InChI 1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChI_3D 1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14/E:(6,7)(8,9)/rA:29cCCCCCCCCCCOPSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10s11;d12;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;-1.7321,4.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.366,3.3944,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-3.0311,5.5104,0;.567,5.7425,0;-.299,6.2425,0;-1.9821,4.3274,0;-1.4821,5.1934,0;

Duplicates ChEBI38689_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.sdf

Formula	C₁₀H₁₅OPS₂
MW	246.32
InChIKey	KVGLBTYUCJYMND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.7952
PSA	76.43
MR	69.237
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.94192
PM7_Total_Energy_ev	-2256.62088
PM7_Electronic_Energy_ev	-13534.95199
PM7_Dipole_Debye	4.40422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	256.78
PM7_COSMO_Volue_cubic_ang	297.15
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.740657450674974
OPENEYE_Name	ethoxy-ethyl-phenylsulfanyl-thioxo-$l^{5}-phosphane
SMILES	c1ccc(cc1)SP(=S)(CC)OCC
Canonical_SMILES	CC[P@@](=S)(Sc1ccccc1)OCC
InChI	1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChI_3D	1S/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14/E:(6,7)(8,9)/rA:29cCCCCCCCCCCOPSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;s10s11;d12;s6s12;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;-1.7321,4.7604,0;-.366,5.1264,0;-.866,4.2604,0;-1.366,3.3944,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-3.0311,5.5104,0;.567,5.7425,0;-.299,6.2425,0;-1.9821,4.3274,0;-1.4821,5.1934,0;
Duplicates	ChEBI38689_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38689_s0.sdf