CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08413_t0 (8014)

Formula C₇H₈NO₅P

MW 217.12

InChIKey VJPXTXIEAOSJBR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 2.2034

PSA 106

MR 50.0008

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.1316

PM7_Total_Energy_ev -2805.53756

PM7_Electronic_Energy_ev -13769.58007

PM7_Dipole_Debye 7.88525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 219.78

PM7_COSMO_Volue_cubic_ang 223.67

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 3.3468718000229596

OPENEYE_Name methyl-(4-nitrophenoxy)phosphinic acid

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

Canonical_SMILES O[N](=O)c1ccc(cc1)O[P@](=O)(O)C

InChI 1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C7H9NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)(H,11,12)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:7,1,2,3,4,5,6,8,9,10,12,11,13,14/E:(2,3)(4,5)(9,10)/CRV:8.5/rA:22cCCCCCCCN+O-OOOOPHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;d8;;;s6;s7d11s12s13;s1;s2;s3;s4;s7;s7;s7;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.134,5.1264,0;

Duplicates DB08413_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.sdf

Formula	C₇H₈NO₅P
MW	217.12
InChIKey	VJPXTXIEAOSJBR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	2.2034
PSA	106
MR	50.0008
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.1316
PM7_Total_Energy_ev	-2805.53756
PM7_Electronic_Energy_ev	-13769.58007
PM7_Dipole_Debye	7.88525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	219.78
PM7_COSMO_Volue_cubic_ang	223.67
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	3.3468718000229596
OPENEYE_Name	methyl-(4-nitrophenoxy)phosphinic acid
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(C)O
Canonical_SMILES	O[N](=O)c1ccc(cc1)O[P@](=O)(O)C
InChI	1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C7H9NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)(H,11,12)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13,14/E:(2,3)(4,5)(9,10)(11,12)/F:7,1,2,3,4,5,6,8,9,10,12,11,13,14/E:(2,3)(4,5)(9,10)/CRV:8.5/rA:22cCCCCCCCN+O-OOOOPHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s8;d8;;;s6;s7d11s12s13;s1;s2;s3;s4;s7;s7;s7;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.7604,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.134,5.1264,0;
Duplicates	DB08413_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08413_t0.sdf