CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37551_t0 (12109)

Formula C₄H₈O₃

MW 104.11

InChIKey IHYXTIZGRRSCNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.25

logP -0.8058

PSA 46.53

MR 23.7888

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.41642

PM7_Total_Energy_ev -1484.47827

PM7_Electronic_Energy_ev -5657.43183

PM7_Dipole_Debye 4.70636

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.405

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 143.17

PM7_COSMO_Volue_cubic_ang 128.91

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 10.405

PM7_Energy_Gap_ev 10.584

PM7_Global_Hardness_ev 5.292

PM7_Global_Softness_ev 0.1889644746787604

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.323

PM7_Electrophilicity_ev 2.470027305366591

OPENEYE_Name 1-hydroxy-3-methoxy-propan-2-one

SMILES C(=O)(CO)COC

Canonical_SMILES COCC(=O)CO

InChI 1/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3

InChI_3D 1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3

AuxInfo 1/0/N:2,3,4,1,6,5,7/rA:15nCCCCOOOHHHHHHHH/rB:;s1;s1;d1;s3;s2s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-2.1651,0;

Duplicates ChEBI37551_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.sdf

Formula	C₄H₈O₃
MW	104.11
InChIKey	IHYXTIZGRRSCNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.25
logP	-0.8058
PSA	46.53
MR	23.7888
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.41642
PM7_Total_Energy_ev	-1484.47827
PM7_Electronic_Energy_ev	-5657.43183
PM7_Dipole_Debye	4.70636
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.405
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	143.17
PM7_COSMO_Volue_cubic_ang	128.91
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	10.405
PM7_Energy_Gap_ev	10.584
PM7_Global_Hardness_ev	5.292
PM7_Global_Softness_ev	0.1889644746787604
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.323
PM7_Electrophilicity_ev	2.470027305366591
OPENEYE_Name	1-hydroxy-3-methoxy-propan-2-one
SMILES	C(=O)(CO)COC
Canonical_SMILES	COCC(=O)CO
InChI	1/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3
InChI_3D	1S/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3
AuxInfo	1/0/N:2,3,4,1,6,5,7/rA:15nCCCCOOOHHHHHHHH/rB:;s1;s1;d1;s3;s2s4;s2;s2;s2;s3;s3;s4;s4;s6;/rC:;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.75,-2.1651,0;
Duplicates	ChEBI37551_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37551_t0.sdf