CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00710_p0 (787)

Formula C₉H₂₃NO₇P₂

MW 319.23

InChIKey MPBVHIBUJCELCL-XGKPEAOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 0.5

PSA 158.15

MR 71.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.80164

PM7_Total_Energy_ev -4024.6685

PM7_Electronic_Energy_ev -26380.18417

PM7_Dipole_Debye 2.82041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 320.05

PM7_COSMO_Volue_cubic_ang 364.94

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.3131730769230767

OPENEYE_Name [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid

SMILES CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C

InChI 1/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H

InChI_3D 1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,15,12,16,17,18,19/E:(12,13,14,15,16,17)(18,19)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,15,11,16,17,12,18,19/E:(12,13,15,16)(14,17)(18,19)/rA:42cCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s5;s6;s6;s2s7s8;;;s9;;;;;s9d11s14s15;s9d12s16s17;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;/rC:;.866,5.5,0;0,1,0;0,2,0;0,3,0;-1.732,6,0;0,4,0;-.866,5.5,0;-2.5981,6.5,0;0,5,0;-2.9641,7.866,0;-2.9641,7.866,0;-3.0981,5.634,0;-1.232,6.866,0;-1.5981,8.2321,0;-3.9641,6.134,0;-4.3301,7.5,0;-2.0981,7.366,0;-3.4641,7,0;.5,0,0;0,-.5,0;-.5,0,0;.616,5.933,0;1.116,5.067,0;1.299,5.75,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-1.982,5.567,0;-1.482,6.433,0;-.5,4,0;.5,4,0;-.616,5.933,0;-1.116,5.067,0;-2.8481,5.201,0;-.799,7.116,0;-1.8481,8.6651,0;-4.4641,6.134,0;-4.3301,8,0;

Duplicates DB00710_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.sdf

Formula	C₉H₂₃NO₇P₂
MW	319.23
InChIKey	MPBVHIBUJCELCL-XGKPEAOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	0.5
PSA	158.15
MR	71.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.80164
PM7_Total_Energy_ev	-4024.6685
PM7_Electronic_Energy_ev	-26380.18417
PM7_Dipole_Debye	2.82041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	320.05
PM7_COSMO_Volue_cubic_ang	364.94
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.3131730769230767
OPENEYE_Name	[1-hydroxy-3-[methyl(pentyl)amino]-1-phosphono-propyl]phosphonic acid
SMILES	CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCCCCN(CCC(P(=O)(O)O)(P(=O)(O)O)O)C
InChI	1/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)/f/h12-13,15-16H
InChI_3D	1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,15,12,16,17,18,19/E:(12,13,14,15,16,17)(18,19)/gE:(1,2)/F:1,2,3,4,5,6,7,8,9,10,13,14,15,11,16,17,12,18,19/E:(12,13,15,16)(14,17)(18,19)/rA:42cCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s5;s6;s6;s2s7s8;;;s9;;;;;s9d11s14s15;s9d12s16s17;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;/rC:;.866,5.5,0;0,1,0;0,2,0;0,3,0;-1.732,6,0;0,4,0;-.866,5.5,0;-2.5981,6.5,0;0,5,0;-2.9641,7.866,0;-2.9641,7.866,0;-3.0981,5.634,0;-1.232,6.866,0;-1.5981,8.2321,0;-3.9641,6.134,0;-4.3301,7.5,0;-2.0981,7.366,0;-3.4641,7,0;.5,0,0;0,-.5,0;-.5,0,0;.616,5.933,0;1.116,5.067,0;1.299,5.75,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-1.982,5.567,0;-1.482,6.433,0;-.5,4,0;.5,4,0;-.616,5.933,0;-1.116,5.067,0;-2.8481,5.201,0;-.799,7.116,0;-1.8481,8.6651,0;-4.4641,6.134,0;-4.3301,8,0;
Duplicates	DB00710_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00710_p0.sdf