CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33826 (10583)

Formula C₇H₆O

MW 106.12

InChIKey WWRBXCYMNIQNBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 2

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 2.12

logP 1.0899

PSA 9.23

MR 31.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.94345

PM7_Total_Energy_ev -1230.90218

PM7_Electronic_Energy_ev -5164.14945

PM7_Dipole_Debye 3.17829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 145.64

PM7_COSMO_Volue_cubic_ang 137.93

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.7650710284561955

OPENEYE_Name 1-methoxycyclohexa-1,3-dien-5-yne

SMILES C1#CC(=CC=C1)OC

Canonical_SMILES COC1=CC=CC#C1

InChI 1/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3

InChI_3D 1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3

AuxInfo 1/0/N:7,3,4,1,5,2,6,8/rA:14nCCCCCCCOHHHHHH/rB:t1;s1;d3;s4;s2d5;;s6s7;s3;s4;s5;s7;s7;s7;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-2.6054,2.5026,0;-2.6025,1.5026,0;.4326,-.2506,0;.4337,1.2539,0;-.8675,2.0129,0;-2.1054,2.5041,0;-3.1054,2.5012,0;-2.6069,3.0026,0;

Duplicates ChEBI33826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.sdf

Formula	C₇H₆O
MW	106.12
InChIKey	WWRBXCYMNIQNBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	2
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	2.12
logP	1.0899
PSA	9.23
MR	31.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.94345
PM7_Total_Energy_ev	-1230.90218
PM7_Electronic_Energy_ev	-5164.14945
PM7_Dipole_Debye	3.17829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	145.64
PM7_COSMO_Volue_cubic_ang	137.93
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.7650710284561955
OPENEYE_Name	1-methoxycyclohexa-1,3-dien-5-yne
SMILES	C1#CC(=CC=C1)OC
Canonical_SMILES	COC1=CC=CC#C1
InChI	1/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3
InChI_3D	1S/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3
AuxInfo	1/0/N:7,3,4,1,5,2,6,8/rA:14nCCCCCCCOHHHHHH/rB:t1;s1;d3;s4;s2d5;;s6s7;s3;s4;s5;s7;s7;s7;/rC:-.8675,-.4975,0;-1.735,0,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-2.6054,2.5026,0;-2.6025,1.5026,0;.4326,-.2506,0;.4337,1.2539,0;-.8675,2.0129,0;-2.1054,2.5041,0;-3.1054,2.5012,0;-2.6069,3.0026,0;
Duplicates	ChEBI33826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33826.sdf