CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179407 (95406)

Formula C₅H₁₀O₂

MW 102.13

InChIKey BNDRWEVUODOUDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

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 0.05

logP 0.3463

PSA 37.3

MR 27.5488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.83086

PM7_Total_Energy_ev -1340.34111

PM7_Electronic_Energy_ev -5770.28053

PM7_Dipole_Debye 3.75302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.29

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 142.92

PM7_COSMO_Volue_cubic_ang 139.7

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 10.29

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 2.3373214891212206

OPENEYE_Name 3-hydroxy-3-methyl-butan-2-one

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

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

InChI 1/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

InChI_3D 1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3

AuxInfo 1/0/N:2,3,4,1,5,6,7/E:(2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;;;s1s3s4;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,2.1651,0;

Duplicates ChEBI179407

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.sdf

Formula	C₅H₁₀O₂
MW	102.13
InChIKey	BNDRWEVUODOUDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
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	0.05
logP	0.3463
PSA	37.3
MR	27.5488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.83086
PM7_Total_Energy_ev	-1340.34111
PM7_Electronic_Energy_ev	-5770.28053
PM7_Dipole_Debye	3.75302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.29
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	142.92
PM7_COSMO_Volue_cubic_ang	139.7
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	10.29
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	2.3373214891212206
OPENEYE_Name	3-hydroxy-3-methyl-butan-2-one
SMILES	C(=O)(C)C(C)(C)O
Canonical_SMILES	CC(=O)C(O)(C)C
InChI	1/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
InChI_3D	1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
AuxInfo	1/0/N:2,3,4,1,5,6,7/E:(2,3)/rA:17nCCCCCOOHHHHHHHHHH/rB:s1;;;s1s3s4;d1;s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s7;/rC:;-.5,-.866,0;.366,1.366,0;-1.366,.366,0;-.5,.866,0;1,0,0;-1,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.116,1.799,0;.799,1.616,0;.616,.933,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.75,2.1651,0;
Duplicates	ChEBI179407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179407.sdf