CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101207_p0 (1286)

Formula C₆H₁₂N₂O₇P₂

MW 286.12

InChIKey KXZAQOYIXOBXMR-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

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 0.3

logP -1.0359

PSA 172.73

MR 56.436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.74074

PM7_Total_Energy_ev -3692.94376

PM7_Electronic_Energy_ev -21548.85489

PM7_Dipole_Debye 3.3273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 246.49

PM7_COSMO_Volue_cubic_ang 285.89

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 9.14

PM7_Global_Hardness_ev 4.57

PM7_Global_Softness_ev 0.2188183807439825

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.1425

PM7_Electrophilicity_ev 2.470624070021882

OPENEYE_Name [1-hydroxy-2-(1-methylimidazol-2-yl)-1-phosphono-ethyl]phosphonic acid

SMILES c1cn(c(n1)CC(O)(P(=O)(O)O)P(=O)(O)O)C

Canonical_SMILES Cn1ccnc1CC(P(=O)(O)O)(P(=O)(O)O)O

InChI 1/C6H12N2O7P2/c1-8-3-2-7-5(8)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C6H12N2O7P2/c1-8-3-2-7-5(8)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:4,1,2,5,3,6,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:4,1,2,5,3,6,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:29nCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d3;s2s3s4;;;s6;;;;;s6d9s12s13;s6d10s14s15;s1;s2;s4;s4;s4;s5;s5;s11;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;.5007,1.5426,0;4.4753,.9237,0;4.4753,.9237,0;2.9083,2.5189,0;2.5723,.3082,0;3.8315,-.3355,0;3.8597,2.8266,0;5.119,2.1829,0;3.5238,.6159,0;4.1675,1.8752,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;2.4193,2.6235,0;2.4677,-.1807,0;4.3205,-.4401,0;4.1948,3.1978,0;5.4901,1.8479,0;

Duplicates CHEMBL101207_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.sdf

Formula	C₆H₁₂N₂O₇P₂
MW	286.12
InChIKey	KXZAQOYIXOBXMR-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
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	0.3
logP	-1.0359
PSA	172.73
MR	56.436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.74074
PM7_Total_Energy_ev	-3692.94376
PM7_Electronic_Energy_ev	-21548.85489
PM7_Dipole_Debye	3.3273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	246.49
PM7_COSMO_Volue_cubic_ang	285.89
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	9.14
PM7_Global_Hardness_ev	4.57
PM7_Global_Softness_ev	0.2188183807439825
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.1425
PM7_Electrophilicity_ev	2.470624070021882
OPENEYE_Name	[1-hydroxy-2-(1-methylimidazol-2-yl)-1-phosphono-ethyl]phosphonic acid
SMILES	c1cn(c(n1)CC(O)(P(=O)(O)O)P(=O)(O)O)C
Canonical_SMILES	Cn1ccnc1CC(P(=O)(O)O)(P(=O)(O)O)O
InChI	1/C6H12N2O7P2/c1-8-3-2-7-5(8)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C6H12N2O7P2/c1-8-3-2-7-5(8)4-6(9,16(10,11)12)17(13,14)15/h2-3,9H,4H2,1H3,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:4,1,2,5,3,6,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:4,1,2,5,3,6,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:29nCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d3;s2s3s4;;;s6;;;;;s6d9s12s13;s6d10s14s15;s1;s2;s4;s4;s4;s5;s5;s11;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4992,2.5426,0;2.2646,1.2597,0;3.216,1.5674,0;1.0014,0,0;.5007,1.5426,0;4.4753,.9237,0;4.4753,.9237,0;2.9083,2.5189,0;2.5723,.3082,0;3.8315,-.3355,0;3.8597,2.8266,0;5.119,2.1829,0;3.5238,.6159,0;4.1675,1.8752,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;2.4193,2.6235,0;2.4677,-.1807,0;4.3205,-.4401,0;4.1948,3.1978,0;5.4901,1.8479,0;
Duplicates	CHEMBL101207_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101207_p0.sdf