CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06548_p0 (5913)

Formula C₉H₁₂N₂O₇P₂

MW 322.15

InChIKey VMMKGHQPQIEGSQ-VLIVXWSWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP -0.1217

PSA 172.21

MR 68.139

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.85182

PM7_Total_Energy_ev -4061.05501

PM7_Electronic_Energy_ev -25581.69601

PM7_Dipole_Debye 5.18162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 273.97

PM7_COSMO_Volue_cubic_ang 323.33

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 2.4728639054988863

OPENEYE_Name (1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphono-ethyl)phosphonic acid

SMILES c1c(n2c(n1)cccc2)CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O

InChI 1/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H

InChI_3D 1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)

AuxInfo 1/1/N:5,6,4,7,8,1,2,3,9,10,11,14,12,15,16,13,17,18,19,20/E:(13,14,15,16,17,18)(19,20)/gE:(1,2)/F:5,6,4,7,8,1,2,3,9,10,11,14,15,16,12,17,18,13,19,20/E:(13,14,16,17)(15,18)(19,20)/rA:32nCCCCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;s3;d4;s5;d6;s2;s8;s1d3;s2s3s7;;;s9;;;;;s9d12s15s16;s9d13s17s18;s1;s4;s5;s6;s7;s8;s8;s14;s15;s16;s17;s18;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;1.736,1.0058,0;4.572,3.8609,0;4.572,3.8609,0;2.3609,3.5279,0;3.9539,1.9588,0;5.214,2.6008,0;2.6699,4.479,0;3.93,5.121,0;4.2629,2.9098,0;3.621,4.1699,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;2.5273,2.4224,0;3.4784,2.1133,0;1.9893,3.1934,0;4.2884,1.5872,0;5.5856,2.9353,0;2.566,4.9681,0;4.4191,5.2249,0;

Duplicates DB06548_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.sdf

Formula	C₉H₁₂N₂O₇P₂
MW	322.15
InChIKey	VMMKGHQPQIEGSQ-VLIVXWSWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	-0.1217
PSA	172.21
MR	68.139
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.85182
PM7_Total_Energy_ev	-4061.05501
PM7_Electronic_Energy_ev	-25581.69601
PM7_Dipole_Debye	5.18162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	273.97
PM7_COSMO_Volue_cubic_ang	323.33
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	2.4728639054988863
OPENEYE_Name	(1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphono-ethyl)phosphonic acid
SMILES	c1c(n2c(n1)cccc2)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O
InChI	1/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)/f/h13-14,16-17H
InChI_3D	1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
AuxInfo	1/1/N:5,6,4,7,8,1,2,3,9,10,11,14,12,15,16,13,17,18,19,20/E:(13,14,15,16,17,18)(19,20)/gE:(1,2)/F:5,6,4,7,8,1,2,3,9,10,11,14,15,16,12,17,18,13,19,20/E:(13,14,16,17)(15,18)(19,20)/rA:32nCCCCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;s3;d4;s5;d6;s2;s8;s1d3;s2s3s7;;;s9;;;;;s9d12s15s16;s9d13s17s18;s1;s4;s5;s6;s7;s8;s8;s14;s15;s16;s17;s18;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;0,1.0058,0;.868,1.5137,0;3.0029,2.2678,0;3.3119,3.2189,0;2.6938,-.3126,0;1.736,1.0058,0;4.572,3.8609,0;4.572,3.8609,0;2.3609,3.5279,0;3.9539,1.9588,0;5.214,2.6008,0;2.6699,4.479,0;3.93,5.121,0;4.2629,2.9098,0;3.621,4.1699,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;-.4337,1.2545,0;.868,2.0137,0;2.5273,2.4224,0;3.4784,2.1133,0;1.9893,3.1934,0;4.2884,1.5872,0;5.5856,2.9353,0;2.566,4.9681,0;4.4191,5.2249,0;
Duplicates	DB06548_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06548_p0.sdf