CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06255_p0 (5755)

Formula C₈H₁₉NO₆P₂

MW 287.19

InChIKey LWRDQHOZTAOILO-WZXCJNMENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 1.3287

PSA 146.71

MR 63.2319

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.53068

PM7_Total_Energy_ev -3552.80686

PM7_Electronic_Energy_ev -21992.08669

PM7_Dipole_Debye 3.26114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 269.77

PM7_COSMO_Volue_cubic_ang 316.65

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.250130415162455

OPENEYE_Name [(cycloheptylamino)-phosphono-methyl]phosphonic acid

SMILES C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)NC1CCCCCC1)O

InChI 1/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H

InChI_3D 1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,16,17/E:(1,2)(3,4)(5,6)(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17/E:(1,2)(3,4)(5,6)(10,11,13,14)(12,15)(16,17)/rA:36nCCCCCCCCNOOOOOOPPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;;s7s8;;;;;;;s8d10s12s13;s8d11s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0221,-3.5545,0;2.9587,-2.5565,0;4.0835,-4.4891,0;4.0835,-4.4891,0;3.9567,-2.4931,0;5.0181,-3.4277,0;2.0875,-4.6159,0;3.1489,-5.5505,0;4.0201,-3.4911,0;3.0855,-4.5525,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;2.5231,-3.5862,0;3.375,-2.2796,0;4.373,-2.2162,0;5.2401,-2.9797,0;1.8655,-5.0639,0;2.7326,-5.8275,0;

Duplicates DB06255_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.sdf

Formula	C₈H₁₉NO₆P₂
MW	287.19
InChIKey	LWRDQHOZTAOILO-WZXCJNMENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	1.3287
PSA	146.71
MR	63.2319
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.53068
PM7_Total_Energy_ev	-3552.80686
PM7_Electronic_Energy_ev	-21992.08669
PM7_Dipole_Debye	3.26114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	269.77
PM7_COSMO_Volue_cubic_ang	316.65
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.250130415162455
OPENEYE_Name	[(cycloheptylamino)-phosphono-methyl]phosphonic acid
SMILES	C1CCCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)NC1CCCCCC1)O
InChI	1/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)/f/h10-11,13-14H
InChI_3D	1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)9-7-5-3-1-2-4-6-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14,15,16,17/E:(1,2)(3,4)(5,6)(10,11,12,13,14,15)(16,17)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17/E:(1,2)(3,4)(5,6)(10,11,13,14)(12,15)(16,17)/rA:36nCCCCCCCCNOOOOOOPPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5s6;;s7s8;;;;;;;s8d10s12s13;s8d11s14s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;3.0221,-3.5545,0;2.9587,-2.5565,0;4.0835,-4.4891,0;4.0835,-4.4891,0;3.9567,-2.4931,0;5.0181,-3.4277,0;2.0875,-4.6159,0;3.1489,-5.5505,0;4.0201,-3.4911,0;3.0855,-4.5525,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;2.5231,-3.5862,0;3.375,-2.2796,0;4.373,-2.2162,0;5.2401,-2.9797,0;1.8655,-5.0639,0;2.7326,-5.8275,0;
Duplicates	DB06255_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06255_p0.sdf