CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34757_t0 (11230)

Formula C₉H₁₂NO₅PS

MW 277.23

InChIKey ZNOLGFHPUIJIMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 3.8645

PSA 119.25

MR 67.6865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.59491

PM7_Total_Energy_ev -3281.41258

PM7_Electronic_Energy_ev -19022.67298

PM7_Dipole_Debye 6.90648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 276.69

PM7_COSMO_Volue_cubic_ang 299.51

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 3.6166807166795567

OPENEYE_Name dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-$l^{5}-phosphane

SMILES c1cc(cc(c1[N+](=O)[O-])C)OP(=S)(OC)OC

Canonical_SMILES COP(=S)(Oc1ccc(c(c1)C)[N](=O)O)OC

InChI 1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

InChI_3D 1S/C9H13NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3,(H,11,12)

AuxInfo 1/0/N:7,8,9,2,1,3,4,6,5,10,11,12,14,15,13,16,17/E:(2,3)(11,12)(13,14)/CRV:10.5/rA:29nCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s5;s10;d10;s6;s8;s9;s13s14s15;d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;.134,5.9925,0;-2.5981,5.2604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.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 ChEBI34757_t0;ChEBI34757_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.sdf

Formula	C₉H₁₂NO₅PS
MW	277.23
InChIKey	ZNOLGFHPUIJIMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	3.8645
PSA	119.25
MR	67.6865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.59491
PM7_Total_Energy_ev	-3281.41258
PM7_Electronic_Energy_ev	-19022.67298
PM7_Dipole_Debye	6.90648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	276.69
PM7_COSMO_Volue_cubic_ang	299.51
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	3.6166807166795567
OPENEYE_Name	dimethoxy-(3-methyl-4-nitro-phenoxy)-thioxo-$l^{5}-phosphane
SMILES	c1cc(cc(c1[N+](=O)[O-])C)OP(=S)(OC)OC
Canonical_SMILES	COP(=S)(Oc1ccc(c(c1)C)[N](=O)O)OC
InChI	1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChI_3D	1S/C9H13NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3,(H,11,12)
AuxInfo	1/0/N:7,8,9,2,1,3,4,6,5,10,11,12,14,15,13,16,17/E:(2,3)(11,12)(13,14)/CRV:10.5/rA:29nCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;s5;s10;d10;s6;s8;s9;s13s14s15;d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;.134,5.9925,0;-2.5981,5.2604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;.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	ChEBI34757_t0;ChEBI34757_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34757_t0.sdf