CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16785 (5896)

Formula C₆H₁₅O₄P

MW 182.16

InChIKey WZPMZMCZAGFKOC-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.9368

PSA 65.57

MR 42.9513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.86466

PM7_Total_Energy_ev -2299.7677

PM7_Electronic_Energy_ev -11665.65423

PM7_Dipole_Debye 1.42197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 214.02

PM7_COSMO_Volue_cubic_ang 222.27

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 2.683923602980309

OPENEYE_Name diisopropyl hydrogen phosphate

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

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

InChI 1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/f/h7H

InChI_3D 1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(5,6)(7,8)(9,10)/F:1,2,3,4,5,6,8,7,9,10,11/E:(1,2,3,4)(5,6)(9,10)/rA:26nCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;;s5;s6;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s8;/rC:;1,1,0;-2,2,0;-2,4,0;0,1,0;-2,3,0;1,3,0;0,4,0;0,2,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1.5,1,0;1,.5,0;-1.5,2,0;-2.5,2,0;-2,1.5,0;-1.5,4,0;-2.5,4,0;-2,4.5,0;-.5,1,0;-2.5,3,0;.433,4.25,0;

Duplicates ChEBI16785

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.sdf

Formula	C₆H₁₅O₄P
MW	182.16
InChIKey	WZPMZMCZAGFKOC-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.9368
PSA	65.57
MR	42.9513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.86466
PM7_Total_Energy_ev	-2299.7677
PM7_Electronic_Energy_ev	-11665.65423
PM7_Dipole_Debye	1.42197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	214.02
PM7_COSMO_Volue_cubic_ang	222.27
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	2.683923602980309
OPENEYE_Name	diisopropyl hydrogen phosphate
SMILES	CC(C)OP(=O)(O)OC(C)C
Canonical_SMILES	CC(OP(=O)(OC(C)C)O)C
InChI	1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/f/h7H
InChI_3D	1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(5,6)(7,8)(9,10)/F:1,2,3,4,5,6,8,7,9,10,11/E:(1,2,3,4)(5,6)(9,10)/rA:26nCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;;s5;s6;d7s8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s8;/rC:;1,1,0;-2,2,0;-2,4,0;0,1,0;-2,3,0;1,3,0;0,4,0;0,2,0;-1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;1,1.5,0;1.5,1,0;1,.5,0;-1.5,2,0;-2.5,2,0;-2,1.5,0;-1.5,4,0;-2.5,4,0;-2,4.5,0;-.5,1,0;-2.5,3,0;.433,4.25,0;
Duplicates	ChEBI16785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16785.sdf