CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38621 (12415)

Formula C₉H₁₀NO₃PS

MW 243.22

InChIKey SCKHCCSZFPSHGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.10498

PSA 93.38

MR 60.194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.29225

PM7_Total_Energy_ev -2665.9012

PM7_Electronic_Energy_ev -14403.04988

PM7_Dipole_Debye 6.53385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 255.72

PM7_COSMO_Volue_cubic_ang 273.21

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.511368014421839

OPENEYE_Name 4-dimethoxyphosphinothioyloxybenzonitrile

SMILES C(#N)c1ccc(cc1)OP(=S)(OC)OC

Canonical_SMILES COP(=S)(Oc1ccc(cc1)C#N)OC

InChI 1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

InChI_3D 1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

AuxInfo 1/0/N:8,9,2,3,4,5,1,6,7,10,12,13,11,14,15/E:(1,2)(3,4)(5,6)(11,12)/rA:25nCCCCCCCCCNOOOPSHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;t1;s7;s8;s9;s11s12s13;d14;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.134,5.9925,0;-2.5981,5.2604,0;0,-2,0;0,3.7604,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;

Duplicates ChEBI38621

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.sdf

Formula	C₉H₁₀NO₃PS
MW	243.22
InChIKey	SCKHCCSZFPSHGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.10498
PSA	93.38
MR	60.194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.29225
PM7_Total_Energy_ev	-2665.9012
PM7_Electronic_Energy_ev	-14403.04988
PM7_Dipole_Debye	6.53385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	255.72
PM7_COSMO_Volue_cubic_ang	273.21
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.511368014421839
OPENEYE_Name	4-dimethoxyphosphinothioyloxybenzonitrile
SMILES	C(#N)c1ccc(cc1)OP(=S)(OC)OC
Canonical_SMILES	COP(=S)(Oc1ccc(cc1)C#N)OC
InChI	1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChI_3D	1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,2,3,4,5,1,6,7,10,12,13,11,14,15/E:(1,2)(3,4)(5,6)(11,12)/rA:25nCCCCCCCCCNOOOPSHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;t1;s7;s8;s9;s11s12s13;d14;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.134,5.9925,0;-2.5981,5.2604,0;0,-2,0;0,3.7604,0;-.366,5.1264,0;-1.7321,4.7604,0;-.866,4.2604,0;-1.366,3.3944,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;
Duplicates	ChEBI38621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38621.sdf