CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01899_p0 (2135)

Formula C₆H₁₁N₃O₅P

MW 236.14

InChIKey VOHVXLVXSYAFOA-FSFZYQQANA-O

Entry_Date 2023-09-01

Net_Charge 1

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 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.34

logP -0.3072

PSA 151.38

MR 49.691

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.46019

PM7_Total_Energy_ev -3092.18248

PM7_Electronic_Energy_ev -17163.41282

PM7_Dipole_Debye 8.9472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.097

PM7_LUMO_Energy_ev -4.719

PM7_COSMO_Area_square_ang 224.32

PM7_COSMO_Volue_cubic_ang 244.78

PM7_Electron_Affinity_ev 4.719

PM7_Ionization_Energy_ev 13.097

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -8.908

PM7_Electronigativity_ev 8.908

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 9.471528288374314

OPENEYE_Name (2~{S})-2-amino-3-(3-phosphonoimidazol-1-ium-4-yl)propanoic acid

SMILES c1c(n(c[nH+]1)P(=O)(O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]cn1P(=O)(O)O)N

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+1/fC6H11N3O5P/h8,10,12-13H/q+1

InChI_3D 1S/C6H11N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5,8H,1,7H2,(H,10,11)(H2,12,13,14)/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:5,1,2,3,6,4,9,8,7,12,10,13,14,11,15/E:(12,13)/rA:26cCCCCCCNN+NOOOOOPHHHHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;s6;d4;;s4;;;s7d11s13s14;s1;s2;s5;s5;s6;s8;s9;s9;s12;s13;s14;/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;1.2948,-.4048,0;-3.2642,2.3669,0;-3.5315,1.5431,0;-3.6499,-.0659,0;1.7485,2.9775,0;.0642,3.7919,0;

Duplicates DB01899_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.sdf

Formula	C₆H₁₁N₃O₅P
MW	236.14
InChIKey	VOHVXLVXSYAFOA-FSFZYQQANA-O
Entry_Date	2023-09-01
Net_Charge	1
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	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.34
logP	-0.3072
PSA	151.38
MR	49.691
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.46019
PM7_Total_Energy_ev	-3092.18248
PM7_Electronic_Energy_ev	-17163.41282
PM7_Dipole_Debye	8.9472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.097
PM7_LUMO_Energy_ev	-4.719
PM7_COSMO_Area_square_ang	224.32
PM7_COSMO_Volue_cubic_ang	244.78
PM7_Electron_Affinity_ev	4.719
PM7_Ionization_Energy_ev	13.097
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-8.908
PM7_Electronigativity_ev	8.908
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	9.471528288374314
OPENEYE_Name	(2~{S})-2-amino-3-(3-phosphonoimidazol-1-ium-4-yl)propanoic acid
SMILES	c1c(n(c[nH+]1)P(=O)(O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]cn1P(=O)(O)O)N
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+1/fC6H11N3O5P/h8,10,12-13H/q+1
InChI_3D	1S/C6H11N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5,8H,1,7H2,(H,10,11)(H2,12,13,14)/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:5,1,2,3,6,4,9,8,7,12,10,13,14,11,15/E:(12,13)/rA:26cCCCCCCNN+NOOOOOPHHHHHHHHHHH/rB:;d1;;s3;s4s5;s2s3;s1d2;s6;d4;;s4;;;s7d11s13s14;s1;s2;s5;s5;s6;s8;s9;s9;s12;s13;s14;/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;1.2948,-.4048,0;-3.2642,2.3669,0;-3.5315,1.5431,0;-3.6499,-.0659,0;1.7485,2.9775,0;.0642,3.7919,0;
Duplicates	DB01899_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01899_p0.sdf