CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00884 (1019)

Formula C₇H₁₁NO₇P₂

MW 283.11

InChIKey IIDJRNMFWXDHID-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP -0.3744

PSA 167.8

MR 57.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.98168

PM7_Total_Energy_ev -3616.41633

PM7_Electronic_Energy_ev -20536.76814

PM7_Dipole_Debye 3.75816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 244.87

PM7_COSMO_Volue_cubic_ang 284.66

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.8225

PM7_Electronigativity_ev 4.8225

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.5047394991922456

OPENEYE_Name [1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid

SMILES c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O

InChI 1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,6,4,5,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:28nCCCCCCCNOOOOOOOPPHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;;;s7;;;;;s7d9s12s13;s7d10s14s15;s1;s2;s3;s4;s6;s6;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.9621,-1.8716,0;2.9621,-1.8716,0;3.0994,.3603,0;1.2315,-.8691,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.85,.7937,0;.7982,-1.1184,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;

Duplicates DB00884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.sdf

Formula	C₇H₁₁NO₇P₂
MW	283.11
InChIKey	IIDJRNMFWXDHID-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	-0.3744
PSA	167.8
MR	57.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.98168
PM7_Total_Energy_ev	-3616.41633
PM7_Electronic_Energy_ev	-20536.76814
PM7_Dipole_Debye	3.75816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	244.87
PM7_COSMO_Volue_cubic_ang	284.66
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.8225
PM7_Electronigativity_ev	4.8225
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.5047394991922456
OPENEYE_Name	[1-hydroxy-1-phosphono-2-(3-pyridyl)ethyl]phosphonic acid
SMILES	c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
InChI	1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,11,9,12,13,10,14,15,16,17/E:(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,6,4,5,7,8,11,12,13,9,14,15,10,16,17/E:(10,11,13,14)(12,15)(16,17)/rA:28nCCCCCCCNOOOOOOOPPHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;d3s4;;;s7;;;;;s7d9s12s13;s7d10s14s15;s1;s2;s3;s4;s6;s6;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;2.9621,-1.8716,0;2.9621,-1.8716,0;3.0994,.3603,0;1.2315,-.8691,0;1.5956,-2.2356,0;3.9647,-.141,0;4.3287,-1.5075,0;2.0968,-1.3703,0;3.4634,-1.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.85,.7937,0;.7982,-1.1184,0;1.845,-2.669,0;4.4647,-.1417,0;4.328,-2.0075,0;
Duplicates	DB00884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00884.sdf