CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27957_t0 (7941)

Formula C₃H₆O₂

MW 74.08

InChIKey XLSMFKSTNGKWQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP -0.4323

PSA 37.3

MR 17.8968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.82914

PM7_Total_Energy_ev -1040.16584

PM7_Electronic_Energy_ev -3400.70157

PM7_Dipole_Debye 3.54422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev 0.222

PM7_COSMO_Area_square_ang 110.6

PM7_COSMO_Volue_cubic_ang 95.11

PM7_Electron_Affinity_ev -0.222

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 10.813

PM7_Global_Hardness_ev 5.4065

PM7_Global_Softness_ev 0.18496254508462037

PM7_Chemical_Potential_ev -5.1845

PM7_Electronigativity_ev 5.1845

PM7_Back_Donation_Energy_ev -1.351625

PM7_Electrophilicity_ev 2.485807847035975

OPENEYE_Name 1-hydroxypropan-2-one

SMILES C(=O)(C)CO

Canonical_SMILES CC(=O)CO

InChI 1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

InChI_3D 1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3

AuxInfo 1/0/N:2,3,1,5,4/rA:11nCCCOOHHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;

Duplicates ChEBI27957_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.sdf

Formula	C₃H₆O₂
MW	74.08
InChIKey	XLSMFKSTNGKWQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	-0.4323
PSA	37.3
MR	17.8968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.82914
PM7_Total_Energy_ev	-1040.16584
PM7_Electronic_Energy_ev	-3400.70157
PM7_Dipole_Debye	3.54422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	0.222
PM7_COSMO_Area_square_ang	110.6
PM7_COSMO_Volue_cubic_ang	95.11
PM7_Electron_Affinity_ev	-0.222
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	10.813
PM7_Global_Hardness_ev	5.4065
PM7_Global_Softness_ev	0.18496254508462037
PM7_Chemical_Potential_ev	-5.1845
PM7_Electronigativity_ev	5.1845
PM7_Back_Donation_Energy_ev	-1.351625
PM7_Electrophilicity_ev	2.485807847035975
OPENEYE_Name	1-hydroxypropan-2-one
SMILES	C(=O)(C)CO
Canonical_SMILES	CC(=O)CO
InChI	1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
InChI_3D	1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
AuxInfo	1/0/N:2,3,1,5,4/rA:11nCCCOOHHHHHH/rB:s1;s1;d1;s3;s2;s2;s2;s3;s3;s5;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-1.5,1.7321,0;
Duplicates	ChEBI27957_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27957_t0.sdf