CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01899_p7 (2136)

Formula C₆H₈N₃O₅P

MW 233.12

InChIKey VOHVXLVXSYAFOA-XTJAOBJWNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.63

logP -1.9385

PSA 150.1

MR 49.986

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.76351

PM7_Total_Energy_ev -3059.43291

PM7_Electronic_Energy_ev -16430.63783

PM7_Dipole_Debye 1.8042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.241

PM7_LUMO_Energy_ev 7.834

PM7_COSMO_Area_square_ang 211.66

PM7_COSMO_Volue_cubic_ang 228.04

PM7_Electron_Affinity_ev -7.834

PM7_Ionization_Energy_ev 2.241

PM7_Energy_Gap_ev 10.075

PM7_Global_Hardness_ev 5.0375

PM7_Global_Softness_ev 0.19851116625310175

PM7_Chemical_Potential_ev 2.7965

PM7_Electronigativity_ev -2.7965

PM7_Back_Donation_Energy_ev -1.259375

PM7_Electrophilicity_ev 0.7762195781637717

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

SMILES c1c(n(cn1)P(=O)([O-])[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cncn1P(=O)(O)O)[NH3+]

InChI 1/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/fC6H8N3O5P/h7H/q-2

InChI_3D 1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,9,8,7,10,12,11,13,14,15/E:(10,11)(12,13,14)/F:m/E:m/rA:23cCCCCCCNNN+OOO-O-O-PHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;s6;d4;;s4;;;s7d11s13s14;s1;s2;s5;s5;s6;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-1.8481,-.1249,0;-.5008,2.5411,0;-3.4956,.4097,0;1.4992,2.5441,0;.4976,3.5426,0;.4992,2.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;

Duplicates DB01899_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.sdf

Formula	C₆H₈N₃O₅P
MW	233.12
InChIKey	VOHVXLVXSYAFOA-XTJAOBJWNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.63
logP	-1.9385
PSA	150.1
MR	49.986
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.76351
PM7_Total_Energy_ev	-3059.43291
PM7_Electronic_Energy_ev	-16430.63783
PM7_Dipole_Debye	1.8042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.241
PM7_LUMO_Energy_ev	7.834
PM7_COSMO_Area_square_ang	211.66
PM7_COSMO_Volue_cubic_ang	228.04
PM7_Electron_Affinity_ev	-7.834
PM7_Ionization_Energy_ev	2.241
PM7_Energy_Gap_ev	10.075
PM7_Global_Hardness_ev	5.0375
PM7_Global_Softness_ev	0.19851116625310175
PM7_Chemical_Potential_ev	2.7965
PM7_Electronigativity_ev	-2.7965
PM7_Back_Donation_Energy_ev	-1.259375
PM7_Electrophilicity_ev	0.7762195781637717
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(3-phosphonatoimidazol-4-yl)propanoate
SMILES	c1c(n(cn1)P(=O)([O-])[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cncn1P(=O)(O)O)[NH3+]
InChI	1/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/fC6H8N3O5P/h7H/q-2
InChI_3D	1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p+1/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,9,8,7,10,12,11,13,14,15/E:(10,11)(12,13,14)/F:m/E:m/rA:23cCCCCCCNNN+OOO-O-O-PHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;s6;d4;;s4;;;s7d11s13s14;s1;s2;s5;s5;s6;s9;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.5175,.618,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-1.8481,-.1249,0;-.5008,2.5411,0;-3.4956,.4097,0;1.4992,2.5441,0;.4976,3.5426,0;.4992,2.5426,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;
Duplicates	DB01899_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p7.sdf