CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33831 (10584)

Formula C₇H₆O

MW 106.12

InChIKey AJHVOUXZDQIOQT-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 112.62288

PM7_Total_Energy_ev -1230.78199

PM7_Electronic_Energy_ev -5205.84432

PM7_Dipole_Debye 2.46077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 145.33

PM7_COSMO_Volue_cubic_ang 138.88

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 9.457

PM7_Global_Hardness_ev 4.7285

PM7_Global_Softness_ev 0.2114835571534313

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.182125

PM7_Electrophilicity_ev 2.9921835941630537

OPENEYE_Name 2-methoxycyclohexa-1,3-dien-5-yne

SMILES C1#CC=C(C=C1)OC

Canonical_SMILES COC1=CC#CC=C1

InChI 1/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3

InChI_3D 1S/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3

AuxInfo 1/0/N:7,1,3,2,5,4,6,8/rA:14nCCCCCCCOHHHHHH/rB:t1;s1;s2;d3;d4s5;;s6s7;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI33831

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.sdf

Formula	C₇H₆O
MW	106.12
InChIKey	AJHVOUXZDQIOQT-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	112.62288
PM7_Total_Energy_ev	-1230.78199
PM7_Electronic_Energy_ev	-5205.84432
PM7_Dipole_Debye	2.46077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	145.33
PM7_COSMO_Volue_cubic_ang	138.88
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	9.457
PM7_Global_Hardness_ev	4.7285
PM7_Global_Softness_ev	0.2114835571534313
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.182125
PM7_Electrophilicity_ev	2.9921835941630537
OPENEYE_Name	2-methoxycyclohexa-1,3-dien-5-yne
SMILES	C1#CC=C(C=C1)OC
Canonical_SMILES	COC1=CC#CC=C1
InChI	1/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3
InChI_3D	1S/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3
AuxInfo	1/0/N:7,1,3,2,5,4,6,8/rA:14nCCCCCCCOHHHHHH/rB:t1;s1;s2;d3;d4s5;;s6s7;s3;s4;s5;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,3.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI33831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033750-0000033999/ChEBI33831.sdf