CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27928_t0 (7919)

Formula C₁₀H₁₄NO₅PS

MW 291.26

InChIKey LCCNCVORNKJIRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

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 0.59

logP 4.3363

PSA 119.25

MR 72.3345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.32824

PM7_Total_Energy_ev -3431.5357

PM7_Electronic_Energy_ev -20555.77692

PM7_Dipole_Debye 7.9483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.425

PM7_COSMO_Area_square_ang 299.98

PM7_COSMO_Volue_cubic_ang 319.32

PM7_Electron_Affinity_ev 1.425

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.627327354115677

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

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

Canonical_SMILES CCOP(=S)(Oc1ccc(cc1)[N](=O)O)OCC

InChI 1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C10H15NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,15,16,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:11.5/rA:32nCCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;s6;s9;s10;s14s15s16;d17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.7604,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-.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;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.567,5.7425,0;-.299,6.2425,0;

Duplicates ChEBI27928_t0;ChEBI27928_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.sdf

Formula	C₁₀H₁₄NO₅PS
MW	291.26
InChIKey	LCCNCVORNKJIRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
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	0.59
logP	4.3363
PSA	119.25
MR	72.3345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.32824
PM7_Total_Energy_ev	-3431.5357
PM7_Electronic_Energy_ev	-20555.77692
PM7_Dipole_Debye	7.9483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.425
PM7_COSMO_Area_square_ang	299.98
PM7_COSMO_Volue_cubic_ang	319.32
PM7_Electron_Affinity_ev	1.425
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.627327354115677
OPENEYE_Name	diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=S)(OCC)OCC
Canonical_SMILES	CCOP(=S)(Oc1ccc(cc1)[N](=O)O)OCC
InChI	1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C10H15NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,15,16,14,17,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)/CRV:11.5/rA:32nCCCCCCCCCCN+O-OOOOPSHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;s6;s9;s10;s14s15s16;d17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.4641,5.7604,0;.634,6.8585,0;-2.5981,5.2604,0;.134,5.9925,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.7604,0;-1.7321,4.7604,0;-.366,5.1264,0;-.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;-3.2141,6.1934,0;-3.7141,5.3274,0;-3.8971,6.0104,0;.201,7.1085,0;1.067,6.6085,0;.884,7.2915,0;-2.8481,4.8274,0;-2.3481,5.6934,0;.567,5.7425,0;-.299,6.2425,0;
Duplicates	ChEBI27928_t0;ChEBI27928_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27928_t0.sdf