CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191133_s0 (104994)

Formula C₃H₉O₂PS

MW 140.14

InChIKey XXNRHOAJIUSMOQ-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.11

logP 1.6051

PSA 71.36

MR 34.3498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.86409

PM7_Total_Energy_ev -1435.28991

PM7_Electronic_Energy_ev -5518.03948

PM7_Dipole_Debye 3.8175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 165.01

PM7_COSMO_Volue_cubic_ang 160.88

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.3792547365304912

OPENEYE_Name ethoxy-hydroxy-methyl-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(C)O

Canonical_SMILES CCO[P@](=S)(O)C

InChI 1/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)/f/h4H

InChI_3D 1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)/t6-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:16cCCCOOPSHHHHHHHHH/rB:;s1;;s3;s2s4s5;d6;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;1,3,0;0,1,0;0,4,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-.433,4.25,0;

Duplicates ChEBI191133_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.sdf

Formula	C₃H₉O₂PS
MW	140.14
InChIKey	XXNRHOAJIUSMOQ-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.11
logP	1.6051
PSA	71.36
MR	34.3498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.86409
PM7_Total_Energy_ev	-1435.28991
PM7_Electronic_Energy_ev	-5518.03948
PM7_Dipole_Debye	3.8175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	165.01
PM7_COSMO_Volue_cubic_ang	160.88
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.3792547365304912
OPENEYE_Name	ethoxy-hydroxy-methyl-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(C)O
Canonical_SMILES	CCO[P@](=S)(O)C
InChI	1/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)/f/h4H
InChI_3D	1S/C3H9O2PS/c1-3-5-6(2,4)7/h3H2,1-2H3,(H,4,7)/t6-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:16cCCCOOPSHHHHHHHHH/rB:;s1;;s3;s2s4s5;d6;s1;s1;s1;s2;s2;s2;s3;s3;s4;/rC:;1,3,0;0,1,0;0,4,0;0,2,0;0,3,0;-1,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,2.5,0;1,3.5,0;1.5,3,0;-.5,1,0;.5,1,0;-.433,4.25,0;
Duplicates	ChEBI191133_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191133_s0.sdf