CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15362 (4908)

Formula C₃H₇O₅P

MW 154.06

InChIKey YUDNQQJOVFPCTF-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP -0.3153

PSA 93.64

MR 28.8071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.54954

PM7_Total_Energy_ev -2118.23311

PM7_Electronic_Energy_ev -8424.48767

PM7_Dipole_Debye 4.83568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 159.33

PM7_COSMO_Volue_cubic_ang 154.53

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 2.736687384992844

OPENEYE_Name acetonyl dihydrogen phosphate

SMILES C(=O)(C)COP(=O)(O)O

Canonical_SMILES CC(=O)COP(=O)(O)O

InChI 1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)

AuxInfo 1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6,7)/F:2,3,1,4,6,7,5,8,9/E:(5,6)/rA:16nCCCOOOOOPHHHHHHH/rB:s1;s1;d1;;;;s3;d5s6s7s8;s2;s2;s2;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.634,3.5981,0;-2.366,1.5981,0;

Duplicates ChEBI15362

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.sdf

Formula	C₃H₇O₅P
MW	154.06
InChIKey	YUDNQQJOVFPCTF-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	-0.3153
PSA	93.64
MR	28.8071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.54954
PM7_Total_Energy_ev	-2118.23311
PM7_Electronic_Energy_ev	-8424.48767
PM7_Dipole_Debye	4.83568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	159.33
PM7_COSMO_Volue_cubic_ang	154.53
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	2.736687384992844
OPENEYE_Name	acetonyl dihydrogen phosphate
SMILES	C(=O)(C)COP(=O)(O)O
Canonical_SMILES	CC(=O)COP(=O)(O)O
InChI	1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)
AuxInfo	1/1/N:2,3,1,4,5,6,7,8,9/E:(5,6,7)/F:2,3,1,4,6,7,5,8,9/E:(5,6)/rA:16nCCCOOOOOPHHHHHHH/rB:s1;s1;d1;;;;s3;d5s6s7s8;s2;s2;s2;s3;s3;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-2,3.4641,0;-.634,3.0981,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.634,3.5981,0;-2.366,1.5981,0;
Duplicates	ChEBI15362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15362.sdf