CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193603_s0 (106916)

Formula C₅H₈O₂

MW 100.12

InChIKey GLZFKAYNZITDIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.3627

PSA 29.6

MR 25.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.69035

PM7_Total_Energy_ev -1311.54102

PM7_Electronic_Energy_ev -5304.61073

PM7_Dipole_Debye 2.21485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 139.42

PM7_COSMO_Volue_cubic_ang 131.64

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 10.485

PM7_Global_Hardness_ev 5.2425

PM7_Global_Softness_ev 0.19074868860276586

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -1.310625

PM7_Electrophilicity_ev 2.402035503099666

OPENEYE_Name (2~{S})-3,3-dimethyloxirane-2-carbaldehyde

SMILES C(=O)C1C(O1)(C)C

Canonical_SMILES O=C[C@H]1OC1(C)C

InChI 1/C5H8O2/c1-5(2)4(3-6)7-5/h3-4H,1-2H3

InChI_3D 1S/C5H8O2/c1-5(2)4(3-6)7-5/h3-4H,1-2H3/t4-/m1/s1

AuxInfo 1/0/N:4,5,1,2,3,6,7/E:(1,2)/rA:15cCCCCCOOHHHHHHHH/rB:s1;s2;s3;s3;d1;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;/rC:-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.1143,1.326,0;.5,.8682,0;-1.3227,.0197,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;

Duplicates ChEBI193603_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	GLZFKAYNZITDIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.3627
PSA	29.6
MR	25.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.69035
PM7_Total_Energy_ev	-1311.54102
PM7_Electronic_Energy_ev	-5304.61073
PM7_Dipole_Debye	2.21485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	139.42
PM7_COSMO_Volue_cubic_ang	131.64
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	10.485
PM7_Global_Hardness_ev	5.2425
PM7_Global_Softness_ev	0.19074868860276586
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-1.310625
PM7_Electrophilicity_ev	2.402035503099666
OPENEYE_Name	(2~{S})-3,3-dimethyloxirane-2-carbaldehyde
SMILES	C(=O)C1C(O1)(C)C
Canonical_SMILES	O=C[C@H]1OC1(C)C
InChI	1/C5H8O2/c1-5(2)4(3-6)7-5/h3-4H,1-2H3
InChI_3D	1S/C5H8O2/c1-5(2)4(3-6)7-5/h3-4H,1-2H3/t4-/m1/s1
AuxInfo	1/0/N:4,5,1,2,3,6,7/E:(1,2)/rA:15cCCCCCOOHHHHHHHH/rB:s1;s2;s3;s3;d1;s2s3;s1;s2;s4;s4;s4;s5;s5;s5;/rC:-.9399,.3413,0;;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;-1.1143,1.326,0;.5,.8682,0;-1.3227,.0197,0;-.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;
Duplicates	ChEBI193603_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193603_s0.sdf