CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35593 (11574)

Formula C₅H₆O

MW 82.1

InChIKey MRUWJENAYHTDQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.4341

PSA 9.23

MR 24.172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.95879

PM7_Total_Energy_ev -989.40356

PM7_Electronic_Energy_ev -3755.2022

PM7_Dipole_Debye 0.66953

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev 0.679

PM7_COSMO_Area_square_ang 117.19

PM7_COSMO_Volue_cubic_ang 105.03

PM7_Electron_Affinity_ev -0.679

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 1.739388147483912

OPENEYE_Name 4~{H}-pyran

SMILES C1=COC=CC1

Canonical_SMILES C1C=COC=C1

InChI 1/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2

InChI_3D 1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2

AuxInfo 1/0/N:5,1,2,3,4,6/E:(2,3)(4,5)/rA:12nCCCCCOHHHHHH/rB:;d1;d2;s1s2;s3s4;s1;s2;s3;s4;s5;s5;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;

Duplicates ChEBI35593

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.sdf

Formula	C₅H₆O
MW	82.1
InChIKey	MRUWJENAYHTDQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.4341
PSA	9.23
MR	24.172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.95879
PM7_Total_Energy_ev	-989.40356
PM7_Electronic_Energy_ev	-3755.2022
PM7_Dipole_Debye	0.66953
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	0.679
PM7_COSMO_Area_square_ang	117.19
PM7_COSMO_Volue_cubic_ang	105.03
PM7_Electron_Affinity_ev	-0.679
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	1.739388147483912
OPENEYE_Name	4~{H}-pyran
SMILES	C1=COC=CC1
Canonical_SMILES	C1C=COC=C1
InChI	1/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2
InChI_3D	1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2
AuxInfo	1/0/N:5,1,2,3,4,6/E:(2,3)(4,5)/rA:12nCCCCCOHHHHHH/rB:;d1;d2;s1s2;s3s4;s1;s2;s3;s4;s5;s5;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.321,-.3833,0;-.321,-.3833,0;
Duplicates	ChEBI35593
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35593.sdf