CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13495_t0 (11254)

Formula C₁₀H₁₄NO₆P

MW 275.2

InChIKey WYMSBXTXOHUIGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.5693

PSA 104.23

MR 65.43

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.81318

PM7_Total_Energy_ev -3550.25347

PM7_Electronic_Energy_ev -20971.11092

PM7_Dipole_Debye 8.23443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.715

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 285.52

PM7_COSMO_Volue_cubic_ang 303.43

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.715

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -5.491

PM7_Electronigativity_ev 5.491

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 3.5690200047348486

OPENEYE_Name diethyl (4-nitrophenyl) phosphate

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

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

InChI 1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C10H15NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)

AuxInfo 1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14,16,17,15,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)/CRV:11.5/rA:32nCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;;s6;s9;s10;d14s15s16s17;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;-3.4641,5.0104,0;.634,6.1085,0;-2.5981,4.5104,0;.134,5.2425,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,2.6444,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;

Duplicates DB13495_t0;DB13495_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.sdf

Formula	C₁₀H₁₄NO₆P
MW	275.2
InChIKey	WYMSBXTXOHUIGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.5693
PSA	104.23
MR	65.43
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.81318
PM7_Total_Energy_ev	-3550.25347
PM7_Electronic_Energy_ev	-20971.11092
PM7_Dipole_Debye	8.23443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.715
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	285.52
PM7_COSMO_Volue_cubic_ang	303.43
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.715
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-5.491
PM7_Electronigativity_ev	5.491
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	3.5690200047348486
OPENEYE_Name	diethyl (4-nitrophenyl) phosphate
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(Oc1ccc(cc1)[N](=O)O)OCC
InChI	1/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C10H15NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
AuxInfo	1/0/N:7,8,9,10,1,2,3,4,5,6,11,12,13,14,16,17,15,18/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)/CRV:11.5/rA:32nCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5;s11;d11;;s6;s9;s10;d14s15s16s17;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;-3.4641,5.0104,0;.634,6.1085,0;-2.5981,4.5104,0;.134,5.2425,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,2.6444,0;0,3.0104,0;-1.7321,4.0104,0;-.366,4.3764,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;1.067,5.8585,0;.201,6.3585,0;.884,6.5415,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-.299,5.4925,0;.567,4.9925,0;
Duplicates	DB13495_t0;DB13495_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13495_t0.sdf