CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194911 (108098)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey MABWFAYFFNHAOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

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 2.51

logP 2.409

PSA 26.3

MR 55.532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.52987

PM7_Total_Energy_ev -2254.00883

PM7_Electronic_Energy_ev -13617.73122

PM7_Dipole_Debye 1.61767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 227.93

PM7_COSMO_Volue_cubic_ang 241.61

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.1409986249206683

OPENEYE_Name (7-methylindan-4-yl) acetate

SMILES c1cc(c2c(c1C)CCC2)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(c2c1CCC2)C

InChI 1/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3

AuxInfo 1/0/N:11,12,10,8,9,1,2,5,7,3,4,6,13,14/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s4;s8s9;s5;s7;d7;s6s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;1.7326,-4.0042,0;2.5995,-2.5047,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;2.2326,-4.0045,0;1.2326,-4.0039,0;1.7323,-4.5042,0;

Duplicates ChEBI194911

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	MABWFAYFFNHAOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
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	2.51
logP	2.409
PSA	26.3
MR	55.532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.52987
PM7_Total_Energy_ev	-2254.00883
PM7_Electronic_Energy_ev	-13617.73122
PM7_Dipole_Debye	1.61767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	227.93
PM7_COSMO_Volue_cubic_ang	241.61
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.1409986249206683
OPENEYE_Name	(7-methylindan-4-yl) acetate
SMILES	c1cc(c2c(c1C)CCC2)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(c2c1CCC2)C
InChI	1/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C12H14O2/c1-8-6-7-12(14-9(2)13)11-5-3-4-10(8)11/h6-7H,3-5H2,1-2H3
AuxInfo	1/0/N:11,12,10,8,9,1,2,5,7,3,4,6,13,14/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3;s4;s8s9;s5;s7;d7;s6s7;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;1.7332,-3.0042,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;.868,1.5079,0;1.7326,-4.0042,0;2.5995,-2.5047,0;.8674,-2.5037,0;-.4337,.2487,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;2.2326,-4.0045,0;1.2326,-4.0039,0;1.7323,-4.5042,0;
Duplicates	ChEBI194911
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194911.sdf