CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38746_t0 (12469)

Formula C₈H₁₀NO₅PS

MW 263.2

InChIKey RLBIQVVOMOPOHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

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 -0.21

logP 3.5561

PSA 119.25

MR 62.7205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.70395

PM7_Total_Energy_ev -3131.3504

PM7_Electronic_Energy_ev -17038.09937

PM7_Dipole_Debye 7.61095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 259.28

PM7_COSMO_Volue_cubic_ang 276.4

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 3.7198265009683666

OPENEYE_Name dimethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane

SMILES c1cc(ccc1[N+](=O)[O-])OP(=S)(OC)OC

Canonical_SMILES COP(=S)(Oc1ccc(cc1)[N](=O)O)OC

InChI 1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

InChI_3D 1S/C8H11NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11,13,14,12,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:9.5/rA:26nCCCCCCCCN+O-OOOOPSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;d9;s6;s7;s8;s12s13s14;d15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.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,-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;1.3001,.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 ChEBI38746_t0;ChEBI38746_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.sdf

Formula	C₈H₁₀NO₅PS
MW	263.2
InChIKey	RLBIQVVOMOPOHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
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	-0.21
logP	3.5561
PSA	119.25
MR	62.7205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.70395
PM7_Total_Energy_ev	-3131.3504
PM7_Electronic_Energy_ev	-17038.09937
PM7_Dipole_Debye	7.61095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	259.28
PM7_COSMO_Volue_cubic_ang	276.4
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	3.7198265009683666
OPENEYE_Name	dimethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=S)(OC)OC
Canonical_SMILES	COP(=S)(Oc1ccc(cc1)[N](=O)O)OC
InChI	1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChI_3D	1S/C8H11NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H,10,11)
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11,13,14,12,15,16/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:9.5/rA:26nCCCCCCCCN+O-OOOOPSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s9;d9;s6;s7;s8;s12s13s14;d15;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;/rC:-.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,-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;1.3001,.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	ChEBI38746_t0;ChEBI38746_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38746_t0.sdf