CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16850 (5950)

Formula C₁₅H₂₀O₃

MW 248.32

InChIKey TYHGCPJCCQBRMP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

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 1.77

logP 2.6436

PSA 43.37

MR 68.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.4841

PM7_Total_Energy_ev -2998.83306

PM7_Electronic_Energy_ev -21817.38749

PM7_Dipole_Debye 7.02098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.859

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 262.87

PM7_COSMO_Volue_cubic_ang 307.94

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 9.859

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 2.665987604166667

OPENEYE_Name (3~{S},3~{a}~{S},5~{a}~{S},9~{b}~{S})-3,5~{a},9-trimethyl-3~{a},4,5,6,7,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-2,8-dione

SMILES C1(=C2C3C(CCC2(CCC1=O)C)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)CC1)C

InChI 1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3

InChI_3D 1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1

AuxInfo 1/0/N:14,13,15,7,5,8,6,10,1,11,3,2,9,4,12,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;s2;s4;s7s9s10;s2s6s8;s1;s10;s12;d3;d4;s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;;.8679,-.4978,0;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;5.0917,2.1746,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;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,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;

Duplicates ChEBI16850

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.sdf

Formula	C₁₅H₂₀O₃
MW	248.32
InChIKey	TYHGCPJCCQBRMP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
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	1.77
logP	2.6436
PSA	43.37
MR	68.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.4841
PM7_Total_Energy_ev	-2998.83306
PM7_Electronic_Energy_ev	-21817.38749
PM7_Dipole_Debye	7.02098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.859
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	262.87
PM7_COSMO_Volue_cubic_ang	307.94
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	9.859
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	2.665987604166667
OPENEYE_Name	(3~{S},3~{a}~{S},5~{a}~{S},9~{b}~{S})-3,5~{a},9-trimethyl-3~{a},4,5,6,7,9~{b}-hexahydro-3~{H}-benzo[g]benzofuran-2,8-dione
SMILES	C1(=C2C3C(CCC2(CCC1=O)C)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)CC1)C
InChI	1/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3
InChI_3D	1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1
AuxInfo	1/0/N:14,13,15,7,5,8,6,10,1,11,3,2,9,4,12,16,17,18/rA:38cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;s2;s4;s7s9s10;s2s6s8;s1;s10;s12;d3;d4;s4s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;;.8679,-.4978,0;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;5.0917,2.1746,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;-.1701,-.4702,0;-.4925,.0864,0;1.1888,-.8813,0;.5468,-.8811,0;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,.7557,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;4.8431,2.6085,0;5.5255,2.4232,0;5.3402,1.7408,0;.6211,.0682,0;.4389,.7514,0;1.1221,.9337,0;
Duplicates	ChEBI16850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16850.sdf