CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16363 (5586)

Formula C₁₅H₁₈O₃

MW 246.31

InChIKey XJHDMGJURBVLLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.4196

PSA 43.37

MR 68.154

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.33757

PM7_Total_Energy_ev -2971.09012

PM7_Electronic_Energy_ev -21094.36594

PM7_Dipole_Debye 7.2604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 259.26

PM7_COSMO_Volue_cubic_ang 301.87

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.217

PM7_Global_Hardness_ev 4.6085

PM7_Global_Softness_ev 0.21699034392969513

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.152125

PM7_Electrophilicity_ev 3.065481203211457

OPENEYE_Name (3~{S},3~{a}~{S},5~{a}~{S},9~{b}~{S})-3,5~{a},9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2,8-dione

SMILES C1=CC2(C(=C(C1=O)C)C3C(CC2)C(C(=O)O3)C)C

Canonical_SMILES C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C

InChI 1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3

InChI_3D 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

AuxInfo 1/0/N:14,13,15,7,1,8,2,10,3,11,5,4,9,6,12,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;;s7;s4;s6;s7s9s10;s2s4s8;s3;s10;s12;d5;d6;s6s9;s1;s2;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.8679,-.4978,0;.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;5.7424,2.5475,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;-.4327,-.2506,0;.8677,-.9978,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.991,2.1136,0;5.4939,2.9813,0;6.1763,2.796,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;

Duplicates ChEBI16363;ChEBI28356

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.sdf

Formula	C₁₅H₁₈O₃
MW	246.31
InChIKey	XJHDMGJURBVLLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.4196
PSA	43.37
MR	68.154
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.33757
PM7_Total_Energy_ev	-2971.09012
PM7_Electronic_Energy_ev	-21094.36594
PM7_Dipole_Debye	7.2604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	259.26
PM7_COSMO_Volue_cubic_ang	301.87
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.217
PM7_Global_Hardness_ev	4.6085
PM7_Global_Softness_ev	0.21699034392969513
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.152125
PM7_Electrophilicity_ev	3.065481203211457
OPENEYE_Name	(3~{S},3~{a}~{S},5~{a}~{S},9~{b}~{S})-3,5~{a},9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2,8-dione
SMILES	C1=CC2(C(=C(C1=O)C)C3C(CC2)C(C(=O)O3)C)C
Canonical_SMILES	C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
InChI	1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
InChI_3D	1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
AuxInfo	1/0/N:14,13,15,7,1,8,2,10,3,11,5,4,9,6,12,16,17,18/rA:36cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;;s7;s4;s6;s7s9s10;s2s4s8;s3;s10;s12;d5;d6;s6s9;s1;s2;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;.8679,-.4978,0;.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;1.7371,0,0;.8679,2.5134,0;5.7424,2.5475,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;-.4327,-.2506,0;.8677,-.9978,0;3.9671,.0895,0;3.6457,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.991,2.1136,0;5.4939,2.9813,0;6.1763,2.796,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;
Duplicates	ChEBI16363;ChEBI28356
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16363.sdf