CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03976 (4266)

Formula C₃H₉O₄P

MW 140.08

InChIKey QPPQHRDVPBTVEV-NUMVZRSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.5041

PSA 76.57

MR 28.6071

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.41422

PM7_Total_Energy_ev -1850.28258

PM7_Electronic_Energy_ev -7272.86711

PM7_Dipole_Debye 1.32845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 159.33

PM7_COSMO_Volue_cubic_ang 154.07

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 9.607

PM7_Global_Hardness_ev 4.8035

PM7_Global_Softness_ev 0.20818153429790778

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.200875

PM7_Electrophilicity_ev 2.7089936764858957

OPENEYE_Name isopropyl dihydrogen phosphate

SMILES CC(C)OP(=O)(O)O

Canonical_SMILES CC(OP(=O)(O)O)C

InChI 1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(4,5,6)/F:1,2,3,5,6,4,7,8/E:(1,2)(4,5)/rA:17nCCCOOOOPHHHHHHHHH/rB:;s1s2;;;;s3;d4s5s6s7;s1;s1;s1;s2;s2;s2;s3;s5;s6;/rC:;0,2,0;0,1,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-2.433,2.25,0;-1.567,-.25,0;

Duplicates DB03976

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.sdf

Formula	C₃H₉O₄P
MW	140.08
InChIKey	QPPQHRDVPBTVEV-NUMVZRSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.5041
PSA	76.57
MR	28.6071
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.41422
PM7_Total_Energy_ev	-1850.28258
PM7_Electronic_Energy_ev	-7272.86711
PM7_Dipole_Debye	1.32845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	159.33
PM7_COSMO_Volue_cubic_ang	154.07
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	9.607
PM7_Global_Hardness_ev	4.8035
PM7_Global_Softness_ev	0.20818153429790778
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.200875
PM7_Electrophilicity_ev	2.7089936764858957
OPENEYE_Name	isopropyl dihydrogen phosphate
SMILES	CC(C)OP(=O)(O)O
Canonical_SMILES	CC(OP(=O)(O)O)C
InChI	1/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(4,5,6)/F:1,2,3,5,6,4,7,8/E:(1,2)(4,5)/rA:17nCCCOOOOPHHHHHHHHH/rB:;s1s2;;;;s3;d4s5s6s7;s1;s1;s1;s2;s2;s2;s3;s5;s6;/rC:;0,2,0;0,1,0;-3,1,0;-2,2,0;-2,0,0;-1,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;.5,1,0;-2.433,2.25,0;-1.567,-.25,0;
Duplicates	DB03976
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03976.sdf