CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193943 (107284)

Formula C₄H₈O

MW 72.11

InChIKey GELKGHVAFRCJNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 0.7952

PSA 12.53

MR 20.351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.21007

PM7_Total_Energy_ev -893.75732

PM7_Electronic_Energy_ev -3363.86729

PM7_Dipole_Debye 2.2293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.331

PM7_LUMO_Energy_ev 2.347

PM7_COSMO_Area_square_ang 117.09

PM7_COSMO_Volue_cubic_ang 105.07

PM7_Electron_Affinity_ev -2.347

PM7_Ionization_Energy_ev 10.331

PM7_Energy_Gap_ev 12.678

PM7_Global_Hardness_ev 6.339

PM7_Global_Softness_ev 0.15775358889414734

PM7_Chemical_Potential_ev -3.992

PM7_Electronigativity_ev 3.992

PM7_Back_Donation_Energy_ev -1.58475

PM7_Electrophilicity_ev 1.2569856444234107

OPENEYE_Name 2,2-dimethyloxirane

SMILES C1C(O1)(C)C

Canonical_SMILES CC1(C)OC1

InChI 1/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3

InChI_3D 1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3

AuxInfo 1/0/N:3,4,1,2,5/E:(1,2)/rA:13nCCCCOHHHHHHHH/rB:s1;s2;s2;s1s2;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;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 ChEBI193943

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	GELKGHVAFRCJNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	0.7952
PSA	12.53
MR	20.351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.21007
PM7_Total_Energy_ev	-893.75732
PM7_Electronic_Energy_ev	-3363.86729
PM7_Dipole_Debye	2.2293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.331
PM7_LUMO_Energy_ev	2.347
PM7_COSMO_Area_square_ang	117.09
PM7_COSMO_Volue_cubic_ang	105.07
PM7_Electron_Affinity_ev	-2.347
PM7_Ionization_Energy_ev	10.331
PM7_Energy_Gap_ev	12.678
PM7_Global_Hardness_ev	6.339
PM7_Global_Softness_ev	0.15775358889414734
PM7_Chemical_Potential_ev	-3.992
PM7_Electronigativity_ev	3.992
PM7_Back_Donation_Energy_ev	-1.58475
PM7_Electrophilicity_ev	1.2569856444234107
OPENEYE_Name	2,2-dimethyloxirane
SMILES	C1C(O1)(C)C
Canonical_SMILES	CC1(C)OC1
InChI	1/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
InChI_3D	1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3
AuxInfo	1/0/N:3,4,1,2,5/E:(1,2)/rA:13nCCCCOHHHHHHHH/rB:s1;s2;s2;s1s2;s1;s1;s3;s3;s3;s4;s4;s4;/rC:;1,0,0;2.6449,.5973,0;1.3033,-1.7235,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;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	ChEBI193943
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193943.sdf