CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100041_p0 (44)

Formula C₄H₁₃NO₆P₂

MW 233.1

InChIKey FABBYIJYNBEZOO-RWPUQTAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 0.1071

PSA 160.7

MR 46.0236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.11299

PM7_Total_Energy_ev -2980.37353

PM7_Electronic_Energy_ev -14914.25316

PM7_Dipole_Debye 1.71664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev 0.598

PM7_COSMO_Area_square_ang 224.15

PM7_COSMO_Volue_cubic_ang 241.83

PM7_Electron_Affinity_ev -0.598

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 10.137

PM7_Global_Hardness_ev 5.0685

PM7_Global_Softness_ev 0.19729703067968826

PM7_Chemical_Potential_ev -4.4705

PM7_Electronigativity_ev 4.4705

PM7_Back_Donation_Energy_ev -1.267125

PM7_Electrophilicity_ev 1.9715271036795896

OPENEYE_Name (4-amino-1-phosphono-butyl)phosphonic acid

SMILES C(CC(P(=O)(O)O)P(=O)(O)O)CN

Canonical_SMILES NCCCC(P(=O)(O)O)P(=O)(O)O

InChI 1/C4H13NO6P2/c5-3-1-2-4(12(6,7)8)13(9,10)11/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H

InChI_3D 1S/C4H13NO6P2/c5-3-1-2-4(12(6,7)8)13(9,10)11/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,5,8,9,6,10,11,7,12,13/E:(6,7,9,10)(8,11)(12,13)/rA:26nCCCCNOOOOOOPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4d6s8s9;s4d7s10s11;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;1,-1,0;1,1,0;3,-1,0;2,-2,0;3,1,0;2,2,0;2,-1,0;2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.5,0,0;-2.25,-.433,0;-2.25,.433,0;3.25,-1.433,0;1.567,-2.25,0;3.25,1.433,0;1.567,2.25,0;

Duplicates CHEMBL100041_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.sdf

Formula	C₄H₁₃NO₆P₂
MW	233.1
InChIKey	FABBYIJYNBEZOO-RWPUQTAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	0.1071
PSA	160.7
MR	46.0236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.11299
PM7_Total_Energy_ev	-2980.37353
PM7_Electronic_Energy_ev	-14914.25316
PM7_Dipole_Debye	1.71664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	0.598
PM7_COSMO_Area_square_ang	224.15
PM7_COSMO_Volue_cubic_ang	241.83
PM7_Electron_Affinity_ev	-0.598
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	10.137
PM7_Global_Hardness_ev	5.0685
PM7_Global_Softness_ev	0.19729703067968826
PM7_Chemical_Potential_ev	-4.4705
PM7_Electronigativity_ev	4.4705
PM7_Back_Donation_Energy_ev	-1.267125
PM7_Electrophilicity_ev	1.9715271036795896
OPENEYE_Name	(4-amino-1-phosphono-butyl)phosphonic acid
SMILES	C(CC(P(=O)(O)O)P(=O)(O)O)CN
Canonical_SMILES	NCCCC(P(=O)(O)O)P(=O)(O)O
InChI	1/C4H13NO6P2/c5-3-1-2-4(12(6,7)8)13(9,10)11/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H
InChI_3D	1S/C4H13NO6P2/c5-3-1-2-4(12(6,7)8)13(9,10)11/h4H,1-3,5H2,(H2,6,7,8)(H2,9,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,12,13/E:(6,7,8,9,10,11)(12,13)/gE:(1,2)/F:1,2,3,4,5,8,9,6,10,11,7,12,13/E:(6,7,9,10)(8,11)(12,13)/rA:26nCCCCNOOOOOOPPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4d6s8s9;s4d7s10s11;s1;s1;s2;s2;s3;s3;s4;s5;s5;s8;s9;s10;s11;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;1,-1,0;1,1,0;3,-1,0;2,-2,0;3,1,0;2,2,0;2,-1,0;2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.5,0,0;-2.25,-.433,0;-2.25,.433,0;3.25,-1.433,0;1.567,-2.25,0;3.25,1.433,0;1.567,2.25,0;
Duplicates	CHEMBL100041_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100041_p0.sdf