CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32353_s0_t0 (10258)

Formula C₁₀H₁₄NO₅P

MW 259.2

InChIKey XXUJMEYKYHETBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 3.6377

PSA 95

MR 64.345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.13329

PM7_Total_Energy_ev -3254.45623

PM7_Electronic_Energy_ev -19063.17205

PM7_Dipole_Debye 9.41815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 268.02

PM7_COSMO_Volue_cubic_ang 291.72

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.132746743973495

OPENEYE_Name 1-[ethoxy(ethyl)phosphoryl]oxy-4-nitro-benzene

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

Canonical_SMILES CC[P@@](=O)(Oc1ccc(cc1)[N](=O)O)OCC

InChI 1/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C10H15NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)/t17-/m0/s1

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14,16,15,17/E:(5,6)(7,8)(12,13)/CRV:11.5/rA:31cCCCCCCCCCCN+O-OOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;;s6;s9;s10d14s15s16;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;.134,5.9925,0;-2.5981,5.2604,0;-.366,5.1264,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-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;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-2.3481,5.6934,0;-2.8481,4.8274,0;.067,4.8764,0;-.799,5.3764,0;

Duplicates ChEBI32353_s0_t0;ChEBI32353_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.sdf

Formula	C₁₀H₁₄NO₅P
MW	259.2
InChIKey	XXUJMEYKYHETBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	3.6377
PSA	95
MR	64.345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.13329
PM7_Total_Energy_ev	-3254.45623
PM7_Electronic_Energy_ev	-19063.17205
PM7_Dipole_Debye	9.41815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	268.02
PM7_COSMO_Volue_cubic_ang	291.72
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.132746743973495
OPENEYE_Name	1-[ethoxy(ethyl)phosphoryl]oxy-4-nitro-benzene
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(CC)OCC
Canonical_SMILES	CC[P@@](=O)(Oc1ccc(cc1)[N](=O)O)OCC
InChI	1/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C10H15NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)/t17-/m0/s1
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14,16,15,17/E:(5,6)(7,8)(12,13)/CRV:11.5/rA:31cCCCCCCCCCCN+O-OOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;;s6;s9;s10d14s15s16;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;.134,5.9925,0;-2.5981,5.2604,0;-.366,5.1264,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;-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;.567,5.7425,0;-.299,6.2425,0;.384,6.4255,0;-2.3481,5.6934,0;-2.8481,4.8274,0;.067,4.8764,0;-.799,5.3764,0;
Duplicates	ChEBI32353_s0_t0;ChEBI32353_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32353_s0_t0.sdf