CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07912 (7417)

Formula C₇H₁₅O₄P

MW 194.17

InChIKey ACMQFLCUSWMWKH-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.3135

PSA 84.41

MR 46.9501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.95325

PM7_Total_Energy_ev -2422.38602

PM7_Electronic_Energy_ev -11962.10921

PM7_Dipole_Debye 4.98949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev 0.17

PM7_COSMO_Area_square_ang 229.28

PM7_COSMO_Volue_cubic_ang 229.81

PM7_Electron_Affinity_ev -0.17

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 9.994

PM7_Global_Hardness_ev 4.997

PM7_Global_Softness_ev 0.20012007204322593

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.24925

PM7_Electrophilicity_ev 2.3313917350410245

OPENEYE_Name 2-oxoheptylphosphonic acid

SMILES C(=O)(CCCCC)CP(=O)(O)O

Canonical_SMILES CCCCCC(=O)CP(=O)(O)O

InChI 1/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)

AuxInfo 1/1/N:2,5,7,6,3,4,1,8,9,10,11,12/E:(9,10,11)/F:2,5,7,6,3,4,1,8,10,11,9,12/E:(9,10)/rA:27nCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;d1;;;;s4d9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,1.2321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.134,2.7321,0;-2,2.5981,0;

Duplicates DB07912

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.sdf

Formula	C₇H₁₅O₄P
MW	194.17
InChIKey	ACMQFLCUSWMWKH-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.3135
PSA	84.41
MR	46.9501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.95325
PM7_Total_Energy_ev	-2422.38602
PM7_Electronic_Energy_ev	-11962.10921
PM7_Dipole_Debye	4.98949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	0.17
PM7_COSMO_Area_square_ang	229.28
PM7_COSMO_Volue_cubic_ang	229.81
PM7_Electron_Affinity_ev	-0.17
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	9.994
PM7_Global_Hardness_ev	4.997
PM7_Global_Softness_ev	0.20012007204322593
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.24925
PM7_Electrophilicity_ev	2.3313917350410245
OPENEYE_Name	2-oxoheptylphosphonic acid
SMILES	C(=O)(CCCCC)CP(=O)(O)O
Canonical_SMILES	CCCCCC(=O)CP(=O)(O)O
InChI	1/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
AuxInfo	1/1/N:2,5,7,6,3,4,1,8,9,10,11,12/E:(9,10,11)/F:2,5,7,6,3,4,1,8,10,11,9,12/E:(9,10)/rA:27nCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s5s6;d1;;;;s4d9s10s11;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s11;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-.5,.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.866,1.2321,0;-.134,2.2321,0;-1.5,2.5981,0;-1,1.7321,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.134,2.7321,0;-2,2.5981,0;
Duplicates	DB07912
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07912.sdf