CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51046 (14594)

Formula C₄H₆O₂

MW 86.09

InChIKey ZFIVKAOQEXOYFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 2

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP -0.216

PSA 25.06

MR 19.284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.27389

PM7_Total_Energy_ev -1160.08932

PM7_Electronic_Energy_ev -4146.25283

PM7_Dipole_Debye 0.00347

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.592

PM7_LUMO_Energy_ev 1.336

PM7_COSMO_Area_square_ang 122.82

PM7_COSMO_Volue_cubic_ang 108.72

PM7_Electron_Affinity_ev -1.336

PM7_Ionization_Energy_ev 10.592

PM7_Energy_Gap_ev 11.928

PM7_Global_Hardness_ev 5.964

PM7_Global_Softness_ev 0.1676727028839705

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.491

PM7_Electrophilicity_ev 1.7956391683433937

OPENEYE_Name (2~{R})-2-[(2~{S})-oxiran-2-yl]oxirane

SMILES C1C(O1)C2CO2

Canonical_SMILES O1C[C@@H]1[C@H]1OC1

InChI 1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2

InChI_3D 1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12cCCCCOOHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s1;s1;s2;s2;s3;s4;/rC:;2.9399,.3413,0;1,0,0;1.9399,.3413,0;.5,.8682,0;2.4399,-.5269,0;-.0866,-.4924,0;-.47,.1707,0;3.0266,.8338,0;3.4099,.1707,0;1.0866,-.4924,0;1.8533,.8338,0;

Duplicates ChEBI51046;ChEBI51047;ChEBI51048

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.sdf

Formula	C₄H₆O₂
MW	86.09
InChIKey	ZFIVKAOQEXOYFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	2
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	-0.216
PSA	25.06
MR	19.284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.27389
PM7_Total_Energy_ev	-1160.08932
PM7_Electronic_Energy_ev	-4146.25283
PM7_Dipole_Debye	0.00347
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.592
PM7_LUMO_Energy_ev	1.336
PM7_COSMO_Area_square_ang	122.82
PM7_COSMO_Volue_cubic_ang	108.72
PM7_Electron_Affinity_ev	-1.336
PM7_Ionization_Energy_ev	10.592
PM7_Energy_Gap_ev	11.928
PM7_Global_Hardness_ev	5.964
PM7_Global_Softness_ev	0.1676727028839705
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.491
PM7_Electrophilicity_ev	1.7956391683433937
OPENEYE_Name	(2~{R})-2-[(2~{S})-oxiran-2-yl]oxirane
SMILES	C1C(O1)C2CO2
Canonical_SMILES	O1C[C@@H]1[C@H]1OC1
InChI	1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2
InChI_3D	1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:12cCCCCOOHHHHHH/rB:;s1;s2s3;s1s3;s2s4;s1;s1;s2;s2;s3;s4;/rC:;2.9399,.3413,0;1,0,0;1.9399,.3413,0;.5,.8682,0;2.4399,-.5269,0;-.0866,-.4924,0;-.47,.1707,0;3.0266,.8338,0;3.4099,.1707,0;1.0866,-.4924,0;1.8533,.8338,0;
Duplicates	ChEBI51046;ChEBI51047;ChEBI51048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51046.sdf