CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101647 (1759)

Formula C₆H₁₂N₂O₇P₂

MW 286.12

InChIKey FZPDZVJIVRYKHR-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 10

Unbranched_Chain 2

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 -0.06

logP -0.7253

PSA 172.73

MR 56.277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.74856

PM7_Total_Energy_ev -3692.93123

PM7_Electronic_Energy_ev -21017.01664

PM7_Dipole_Debye 5.96652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 253.84

PM7_COSMO_Volue_cubic_ang 289.96

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.7451050892267017

OPENEYE_Name (1-hydroxy-3-imidazol-1-yl-1-phosphono-propyl)phosphonic acid

SMILES c1cn(cn1)CCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(CCn1cncc1)O)O

InChI 1/C6H12N2O7P2/c9-6(16(10,11)12,17(13,14)15)1-3-8-4-2-7-5-8/h2,4-5,9H,1,3H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C6H12N2O7P2/c9-6(16(10,11)12,17(13,14)15)1-3-8-4-2-7-5-8/h2,4-5,9H,1,3H2,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:4,1,5,2,3,6,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:4,1,5,2,3,6,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:29nCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;;;s6;;;;;s6d9s12s13;s6d10s14s15;s1;s2;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;1.4946,5.5441,0;1.4946,5.5441,0;-.5039,4.5411,0;1.4976,3.5441,0;2.4961,4.5457,0;-.5054,5.5411,0;.4931,6.5426,0;1.4961,4.5441,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.7532,4.1077,0;1.931,3.2948,0;2.7454,4.979,0;-.7561,5.9737,0;.9257,6.7933,0;

Duplicates CHEMBL101647

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.sdf

Formula	C₆H₁₂N₂O₇P₂
MW	286.12
InChIKey	FZPDZVJIVRYKHR-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	10
Unbranched_Chain	2
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	-0.06
logP	-0.7253
PSA	172.73
MR	56.277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.74856
PM7_Total_Energy_ev	-3692.93123
PM7_Electronic_Energy_ev	-21017.01664
PM7_Dipole_Debye	5.96652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	253.84
PM7_COSMO_Volue_cubic_ang	289.96
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.7451050892267017
OPENEYE_Name	(1-hydroxy-3-imidazol-1-yl-1-phosphono-propyl)phosphonic acid
SMILES	c1cn(cn1)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(CCn1cncc1)O)O
InChI	1/C6H12N2O7P2/c9-6(16(10,11)12,17(13,14)15)1-3-8-4-2-7-5-8/h2,4-5,9H,1,3H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C6H12N2O7P2/c9-6(16(10,11)12,17(13,14)15)1-3-8-4-2-7-5-8/h2,4-5,9H,1,3H2,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:4,1,5,2,3,6,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:4,1,5,2,3,6,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:29nCCCCCCNNOOOOOOOPPHHHHHHHHHHHH/rB:d1;;;s4;s4;s1d3;s2s3s5;;;s6;;;;;s6d9s12s13;s6d10s14s15;s1;s2;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;1.4946,5.5441,0;1.4946,5.5441,0;-.5039,4.5411,0;1.4976,3.5441,0;2.4961,4.5457,0;-.5054,5.5411,0;.4931,6.5426,0;1.4961,4.5441,0;.4946,5.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.7532,4.1077,0;1.931,3.2948,0;2.7454,4.979,0;-.7561,5.9737,0;.9257,6.7933,0;
Duplicates	CHEMBL101647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101647.sdf