CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189397 (103633)

Formula C₁₄H₁₆O₂

MW 216.28

InChIKey YLKUFXOXKFXVPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

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 2.86

logP 2.7902

PSA 26.3

MR 62.7115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.84917

PM7_Total_Energy_ev -2526.79437

PM7_Electronic_Energy_ev -16623.17849

PM7_Dipole_Debye 5.57766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 243.39

PM7_COSMO_Volue_cubic_ang 267.85

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.819555237406872

OPENEYE_Name 6,6,8-trimethyl-5,7-dihydro-3~{H}-cyclopenta[f]isobenzofuran-1-one

SMILES c1c2c(c(c3c1CC(C3)(C)C)C)C(=O)OC2

Canonical_SMILES O=C1OCc2c1c(C)c1c(c2)CC(C1)(C)C

InChI 1/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3

InChI_3D 1S/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3

AuxInfo 1/0/N:12,13,14,1,8,9,10,6,4,3,5,2,7,11,15,16/E:(2,3)/rA:32nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s2;s4;s5;s3;s8s9;s6;s11;s11;d7;s7s10;s1;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-2.4077,-1.0022,0;-3.2752,.5061,0;-3.2752,-.5047,0;-1.5403,-.5004,0;-1.5403,.5005,0;-2.4077,1.0082,0;-4.2364,.8185,0;-.5885,-.8098,0;-.5883,.8096,0;-4.2365,-.8168,0;;-2.4053,2.0082,0;1.3005,1.171,0;1.3004,-1.171,0;-4.5454,1.7696,0;-4.8306,.0007,0;-2.4068,-1.5022,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-.7916,1.2664,0;-.1553,1.0596,0;-4.0332,-1.2736,0;-4.6695,-1.0668,0;-1.9053,2.007,0;-2.9053,2.0094,0;-2.404,2.5082,0;1.6351,.7994,0;.9659,1.5426,0;1.6721,1.5056,0;1.635,-.7995,0;.9659,-1.5426,0;1.672,-1.5056,0;

Duplicates ChEBI189397

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.sdf

Formula	C₁₄H₁₆O₂
MW	216.28
InChIKey	YLKUFXOXKFXVPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
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	2.86
logP	2.7902
PSA	26.3
MR	62.7115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.84917
PM7_Total_Energy_ev	-2526.79437
PM7_Electronic_Energy_ev	-16623.17849
PM7_Dipole_Debye	5.57766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	243.39
PM7_COSMO_Volue_cubic_ang	267.85
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.819555237406872
OPENEYE_Name	6,6,8-trimethyl-5,7-dihydro-3~{H}-cyclopenta[f]isobenzofuran-1-one
SMILES	c1c2c(c(c3c1CC(C3)(C)C)C)C(=O)OC2
Canonical_SMILES	O=C1OCc2c1c(C)c1c(c2)CC(C1)(C)C
InChI	1/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3
InChI_3D	1S/C14H16O2/c1-8-11-6-14(2,3)5-9(11)4-10-7-16-13(15)12(8)10/h4H,5-7H2,1-3H3
AuxInfo	1/0/N:12,13,14,1,8,9,10,6,4,3,5,2,7,11,15,16/E:(2,3)/rA:32nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;s2;s4;s5;s3;s8s9;s6;s11;s11;d7;s7s10;s1;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:-2.4077,-1.0022,0;-3.2752,.5061,0;-3.2752,-.5047,0;-1.5403,-.5004,0;-1.5403,.5005,0;-2.4077,1.0082,0;-4.2364,.8185,0;-.5885,-.8098,0;-.5883,.8096,0;-4.2365,-.8168,0;;-2.4053,2.0082,0;1.3005,1.171,0;1.3004,-1.171,0;-4.5454,1.7696,0;-4.8306,.0007,0;-2.4068,-1.5022,0;-.1555,-1.0599,0;-.7919,-1.2665,0;-.7916,1.2664,0;-.1553,1.0596,0;-4.0332,-1.2736,0;-4.6695,-1.0668,0;-1.9053,2.007,0;-2.9053,2.0094,0;-2.404,2.5082,0;1.6351,.7994,0;.9659,1.5426,0;1.6721,1.5056,0;1.635,-.7995,0;.9659,-1.5426,0;1.672,-1.5056,0;
Duplicates	ChEBI189397
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189397.sdf