CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38812 (12489)

Formula C₁₂H₁₅N₂O₃PS

MW 298.3

InChIKey ATROHALUCMTWTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.87898

PSA 105.74

MR 77.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.19997

PM7_Total_Energy_ev -3287.13645

PM7_Electronic_Energy_ev -21147.85712

PM7_Dipole_Debye 6.83581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 321.97

PM7_COSMO_Volue_cubic_ang 353.92

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.366223160116064

OPENEYE_Name (~{E})-~{N}-diethoxyphosphinothioyloxybenzimidoyl cyanide

SMILES C(#N)C(=NOP(=S)(OCC)OCC)c1ccccc1

Canonical_SMILES CCOP(=S)(O/N=C(c1ccccc1)/C#N)OCC

InChI 1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3

InChI_3D 1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-

AuxInfo 1/0/N:9,10,11,12,2,3,4,5,6,1,7,8,13,14,15,16,17,18,19/E:(1,2)(3,4)(6,7)(8,9)(15,16)/rA:34nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;;;s9;s10;t1;w8;s11;s12;s14;s15s16s17;d18;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-4.0981,.9123,0;-5.1962,5.0104,0;-3.5981,1.7783,0;-4.3301,4.5104,0;1.7321,4.0104,0;-.866,3.5104,0;-3.0981,2.6444,0;-3.4641,4.0104,0;-1.7321,3.0104,0;-2.5981,3.5104,0;-2.0981,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5311,1.1623,0;-3.6651,.6623,0;-4.3481,.4793,0;-5.4462,4.5774,0;-4.9462,5.4434,0;-5.6292,5.2604,0;-4.0311,2.0283,0;-3.1651,1.5283,0;-4.0801,4.9434,0;-4.5801,4.0774,0;

Duplicates ChEBI38812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.sdf

Formula	C₁₂H₁₅N₂O₃PS
MW	298.3
InChIKey	ATROHALUCMTWTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.87898
PSA	105.74
MR	77.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.19997
PM7_Total_Energy_ev	-3287.13645
PM7_Electronic_Energy_ev	-21147.85712
PM7_Dipole_Debye	6.83581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	321.97
PM7_COSMO_Volue_cubic_ang	353.92
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.366223160116064
OPENEYE_Name	(~{E})-~{N}-diethoxyphosphinothioyloxybenzimidoyl cyanide
SMILES	C(#N)C(=NOP(=S)(OCC)OCC)c1ccccc1
Canonical_SMILES	CCOP(=S)(O/N=C(c1ccccc1)/C#N)OCC
InChI	1/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
InChI_3D	1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-14-12(10-13)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3/b14-12-
AuxInfo	1/0/N:9,10,11,12,2,3,4,5,6,1,7,8,13,14,15,16,17,18,19/E:(1,2)(3,4)(6,7)(8,9)(15,16)/rA:34nCCCCCCCCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;s1s7;;;s9;s10;t1;w8;s11;s12;s14;s15s16s17;d18;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-4.0981,.9123,0;-5.1962,5.0104,0;-3.5981,1.7783,0;-4.3301,4.5104,0;1.7321,4.0104,0;-.866,3.5104,0;-3.0981,2.6444,0;-3.4641,4.0104,0;-1.7321,3.0104,0;-2.5981,3.5104,0;-2.0981,4.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5311,1.1623,0;-3.6651,.6623,0;-4.3481,.4793,0;-5.4462,4.5774,0;-4.9462,5.4434,0;-5.6292,5.2604,0;-4.0311,2.0283,0;-3.1651,1.5283,0;-4.0801,4.9434,0;-4.5801,4.0774,0;
Duplicates	ChEBI38812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38812.sdf