CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01962_p7 (2205)

Formula C₉H₁₀NO₆P

MW 259.15

InChIKey DCWXELXMIBXGTH-DHIGMOOINA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.97

logP -0.6043

PSA 141.51

MR 59.431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.78542

PM7_Total_Energy_ev -3376.86865

PM7_Electronic_Energy_ev -19861.88787

PM7_Dipole_Debye 8.90877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.791

PM7_LUMO_Energy_ev 6.263

PM7_COSMO_Area_square_ang 229.97

PM7_COSMO_Volue_cubic_ang 262.56

PM7_Electron_Affinity_ev -6.263

PM7_Ionization_Energy_ev 1.791

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev 2.236

PM7_Electronigativity_ev -2.236

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 0.6207717904147008

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]

Canonical_SMILES OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3+]

InChI 1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/fC9H10NO6P/h10H/q-2

InChI_3D 1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,12,14,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:m/E:m/rA:27cCCCCCCCCCN+OOO-O-O-OPHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;s7;;;s6;d12s14s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;-1.7321,4.7604,0;1.5,-1.134,0;-.366,5.1264,0;-1.366,3.3944,0;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;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates DB01962_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.sdf

Formula	C₉H₁₀NO₆P
MW	259.15
InChIKey	DCWXELXMIBXGTH-DHIGMOOINA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.97
logP	-0.6043
PSA	141.51
MR	59.431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.78542
PM7_Total_Energy_ev	-3376.86865
PM7_Electronic_Energy_ev	-19861.88787
PM7_Dipole_Debye	8.90877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.791
PM7_LUMO_Energy_ev	6.263
PM7_COSMO_Area_square_ang	229.97
PM7_COSMO_Volue_cubic_ang	262.56
PM7_Electron_Affinity_ev	-6.263
PM7_Ionization_Energy_ev	1.791
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	2.236
PM7_Electronigativity_ev	-2.236
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	0.6207717904147008
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-phosphonatooxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)[NH3+]
InChI	1/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/fC9H10NO6P/h10H/q-2
InChI_3D	1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,11,13,12,14,15,16,17/E:(1,2)(3,4)(11,12)(13,14,15)/F:m/E:m/rA:27cCCCCCCCCCN+OOO-O-O-OPHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;;s7;;;s6;d12s14s15s16;s1;s2;s3;s4;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;1.5,-2.866,0;-1.7321,4.7604,0;1.5,-1.134,0;-.366,5.1264,0;-1.366,3.3944,0;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;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	DB01962_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01962_p7.sdf