CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181369 (96945)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey CDFKJSCCQGJMHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 1.768

PSA 26.3

MR 47.459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.67618

PM7_Total_Energy_ev -1951.57704

PM7_Electronic_Energy_ev -9980.53826

PM7_Dipole_Debye 3.15643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.585

PM7_COSMO_Area_square_ang 204.67

PM7_COSMO_Volue_cubic_ang 204.7

PM7_Electron_Affinity_ev 1.585

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.261

PM7_Global_Hardness_ev 3.6305

PM7_Global_Softness_ev 0.27544415369783776

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.907625

PM7_Electrophilicity_ev 3.746238844511775

OPENEYE_Name (4~{E})-4-allylidene-2-methoxy-cyclohexa-2,5-dien-1-one

SMILES C1=CC(=O)C(=CC1=CC=C)OC

Canonical_SMILES C=C/C=C/1C=CC(=O)C(=C1)OC

InChI 1/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3

InChI_3D 1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+

AuxInfo 1/0/N:7,10,9,8,1,2,3,5,6,4,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;w5;d7s8;;d6;s4s10;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-1.5,0;2.3886,3.3732,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-2.75,0;.433,-2.75,0;-.433,-1.25,0;1.299,-1.25,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;

Duplicates ChEBI181369

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	CDFKJSCCQGJMHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	1.768
PSA	26.3
MR	47.459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.67618
PM7_Total_Energy_ev	-1951.57704
PM7_Electronic_Energy_ev	-9980.53826
PM7_Dipole_Debye	3.15643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.585
PM7_COSMO_Area_square_ang	204.67
PM7_COSMO_Volue_cubic_ang	204.7
PM7_Electron_Affinity_ev	1.585
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.261
PM7_Global_Hardness_ev	3.6305
PM7_Global_Softness_ev	0.27544415369783776
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.907625
PM7_Electrophilicity_ev	3.746238844511775
OPENEYE_Name	(4~{E})-4-allylidene-2-methoxy-cyclohexa-2,5-dien-1-one
SMILES	C1=CC(=O)C(=CC1=CC=C)OC
Canonical_SMILES	C=C/C=C/1C=CC(=O)C(=C1)OC
InChI	1/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3
InChI_3D	1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+
AuxInfo	1/0/N:7,10,9,8,1,2,3,5,6,4,11,12/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;w5;d7s8;;d6;s4s10;s1;s2;s3;s7;s7;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-1.5,0;2.3886,3.3732,0;0,3.0104,0;2.3856,2.3732,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.299,-2.75,0;.433,-2.75,0;-.433,-1.25,0;1.299,-1.25,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;
Duplicates	ChEBI181369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181369.sdf