CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28982 (8530)

Formula C₃H₆O

MW 58.08

InChIKey GOOHAUXETOMSMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 0.15

logP 0.4051

PSA 12.53

MR 15.506

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.87542

PM7_Total_Energy_ev -743.60411

PM7_Electronic_Energy_ev -2385.25121

PM7_Dipole_Debye 2.11454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.449

PM7_LUMO_Energy_ev 2.237

PM7_COSMO_Area_square_ang 98.4

PM7_COSMO_Volue_cubic_ang 82.11

PM7_Electron_Affinity_ev -2.237

PM7_Ionization_Energy_ev 10.449

PM7_Energy_Gap_ev 12.686

PM7_Global_Hardness_ev 6.343

PM7_Global_Softness_ev 0.15765410688948447

PM7_Chemical_Potential_ev -4.106

PM7_Electronigativity_ev 4.106

PM7_Back_Donation_Energy_ev -1.58575

PM7_Electrophilicity_ev 1.3289638972095223

OPENEYE_Name (2~{S})-2-methyloxirane

SMILES C1C(O1)C

Canonical_SMILES C[C@H]1CO1

InChI 1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3

InChI_3D 1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1

AuxInfo 1/0/N:3,1,2,4/rA:10cCCCOHHHHHH/rB:s1;s2;s1s2;s1;s1;s2;s3;s3;s3;/rC:;1,0,0;2.6449,.5973,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;

Duplicates ChEBI28982;ChEBI28985;ChEBI38685_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.sdf

Formula	C₃H₆O
MW	58.08
InChIKey	GOOHAUXETOMSMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	0.15
logP	0.4051
PSA	12.53
MR	15.506
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.87542
PM7_Total_Energy_ev	-743.60411
PM7_Electronic_Energy_ev	-2385.25121
PM7_Dipole_Debye	2.11454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.449
PM7_LUMO_Energy_ev	2.237
PM7_COSMO_Area_square_ang	98.4
PM7_COSMO_Volue_cubic_ang	82.11
PM7_Electron_Affinity_ev	-2.237
PM7_Ionization_Energy_ev	10.449
PM7_Energy_Gap_ev	12.686
PM7_Global_Hardness_ev	6.343
PM7_Global_Softness_ev	0.15765410688948447
PM7_Chemical_Potential_ev	-4.106
PM7_Electronigativity_ev	4.106
PM7_Back_Donation_Energy_ev	-1.58575
PM7_Electrophilicity_ev	1.3289638972095223
OPENEYE_Name	(2~{S})-2-methyloxirane
SMILES	C1C(O1)C
Canonical_SMILES	C[C@H]1CO1
InChI	1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
InChI_3D	1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1
AuxInfo	1/0/N:3,1,2,4/rA:10cCCCOHHHHHH/rB:s1;s2;s1s2;s1;s1;s2;s3;s3;s3;/rC:;1,0,0;2.6449,.5973,0;.5,.8682,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;2.4742,1.0673,0;2.8156,.1274,0;3.1149,.768,0;
Duplicates	ChEBI28982;ChEBI28985;ChEBI38685_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28982.sdf