CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04406 (4717)

Formula C₇H₈NO₅P

MW 217.12

InChIKey ROSWJUKEABEPFJ-HWVAXDMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP 0.4575

PSA 117.53

MR 47.1494

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.06797

PM7_Total_Energy_ev -2808.50075

PM7_Electronic_Energy_ev -14251.66021

PM7_Dipole_Debye 4.18597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 208.92

PM7_COSMO_Volue_cubic_ang 221.96

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 3.3263045846572856

OPENEYE_Name 3-(phosphonomethyl)pyridine-2-carboxylic acid

SMILES c1cc(c(nc1)C(=O)O)CP(=O)(O)O

Canonical_SMILES OC(=O)c1ncccc1CP(=O)(O)O

InChI 1/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H

InChI_3D 1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)

AuxInfo 1/1/N:1,2,3,7,4,5,6,8,9,11,10,12,13,14/E:(9,10)(11,12,13)/F:1,2,3,7,4,5,6,8,11,9,12,13,10,14/E:(11,12)/rA:22nCCCCCCCNOOOOOPHHHHHHHH/rB:d1;s1;s2;d4;s5;s4;d3s5;d6;;s6;;;s7d10s12s13;s1;s2;s3;s7;s7;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5995,1.4976,0;3.0994,.3603,0;1.7379,3.0001,0;2.0968,-1.3703,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1717,3.2489,0;2.3462,-1.8037,0;3.8968,-.7569,0;

Duplicates DB04406

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.sdf

Formula	C₇H₈NO₅P
MW	217.12
InChIKey	ROSWJUKEABEPFJ-HWVAXDMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	0.4575
PSA	117.53
MR	47.1494
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.06797
PM7_Total_Energy_ev	-2808.50075
PM7_Electronic_Energy_ev	-14251.66021
PM7_Dipole_Debye	4.18597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	208.92
PM7_COSMO_Volue_cubic_ang	221.96
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	3.3263045846572856
OPENEYE_Name	3-(phosphonomethyl)pyridine-2-carboxylic acid
SMILES	c1cc(c(nc1)C(=O)O)CP(=O)(O)O
Canonical_SMILES	OC(=O)c1ncccc1CP(=O)(O)O
InChI	1/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)/f/h9,11-12H
InChI_3D	1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
AuxInfo	1/1/N:1,2,3,7,4,5,6,8,9,11,10,12,13,14/E:(9,10)(11,12,13)/F:1,2,3,7,4,5,6,8,11,9,12,13,10,14/E:(11,12)/rA:22nCCCCCCCNOOOOOPHHHHHHHH/rB:d1;s1;s2;d4;s5;s4;d3s5;d6;;s6;;;s7d10s12s13;s1;s2;s3;s7;s7;s11;s12;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.735,2.0001,0;1.7328,-.0038,0;0,2.0104,0;2.5995,1.4976,0;3.0994,.3603,0;1.7379,3.0001,0;2.0968,-1.3703,0;3.4634,-1.0063,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1717,3.2489,0;2.3462,-1.8037,0;3.8968,-.7569,0;
Duplicates	DB04406
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04406.sdf