CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18664 (7051)

Formula C₃H₆O₂

MW 74.08

InChIKey CTKINSOISVBQLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP -0.6225

PSA 32.76

MR 16.6678

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.42554

PM7_Total_Energy_ev -1038.60783

PM7_Electronic_Energy_ev -3435.98519

PM7_Dipole_Debye 1.41511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev 1.725

PM7_COSMO_Area_square_ang 109.64

PM7_COSMO_Volue_cubic_ang 94.02

PM7_Electron_Affinity_ev -1.725

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 12.428

PM7_Global_Hardness_ev 6.214

PM7_Global_Softness_ev 0.160926939169617

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.5535

PM7_Electrophilicity_ev 1.6214291116832957

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

SMILES C1C(O1)CO

Canonical_SMILES OC[C@@H]1CO1

InChI 1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2

InChI_3D 1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1

AuxInfo 1/0/N:3,1,2,5,4/rA:11cCCCOOHHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;s5;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;

Duplicates ChEBI18664;ChEBI30966_s0;ChEBI38690

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.sdf

Formula	C₃H₆O₂
MW	74.08
InChIKey	CTKINSOISVBQLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	-0.6225
PSA	32.76
MR	16.6678
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.42554
PM7_Total_Energy_ev	-1038.60783
PM7_Electronic_Energy_ev	-3435.98519
PM7_Dipole_Debye	1.41511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	1.725
PM7_COSMO_Area_square_ang	109.64
PM7_COSMO_Volue_cubic_ang	94.02
PM7_Electron_Affinity_ev	-1.725
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	12.428
PM7_Global_Hardness_ev	6.214
PM7_Global_Softness_ev	0.160926939169617
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.5535
PM7_Electrophilicity_ev	1.6214291116832957
OPENEYE_Name	[(2~{R})-oxiran-2-yl]methanol
SMILES	C1C(O1)CO
Canonical_SMILES	OC[C@@H]1CO1
InChI	1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
InChI_3D	1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1
AuxInfo	1/0/N:3,1,2,5,4/rA:11cCCCOOHHHHHH/rB:s1;s2;s1s2;s3;s1;s1;s2;s3;s3;s5;/rC:;1,0,0;1.9399,.3413,0;.5,.8682,0;2.8799,.6827,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;1.7693,.8113,0;2.1106,-.1286,0;2.9671,1.175,0;
Duplicates	ChEBI18664;ChEBI30966_s0;ChEBI38690
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18664.sdf