CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4790 (1964)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey LXMUZMFQJGRVFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

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 1.86

logP 2.1956

PSA 43.37

MR 67.68

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.49738

PM7_Total_Energy_ev -2943.06203

PM7_Electronic_Energy_ev -20372.02377

PM7_Dipole_Debye 3.54923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 255.46

PM7_COSMO_Volue_cubic_ang 298.95

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -5.3565

PM7_Electronigativity_ev 5.3565

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 3.0141918531358334

OPENEYE_Name (3~{a}~{R},4~{a}~{R},8~{a}~{S},9~{a}~{R})-8~{a}-methyl-3,5-dimethylene-4,4~{a},9,9~{a}-tetrahydro-3~{a}~{H}-benzo[f]benzofuran-2,6-dione

SMILES C1=CC2(CC3C(C(=C)C(=O)O3)CC2C(=C)C1=O)C

Canonical_SMILES O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)C=CC(=O)C1=C

InChI 1/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3

InChI_3D 1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1

AuxInfo 1/0/N:8,7,15,1,2,9,10,5,4,12,11,3,13,6,14,16,17,18/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;d4;d5;;;s4s9;s5s9;s10s12;s2s10s11;s14;d3;d6;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:.0051,1.0096,0;.8772,1.5129,0;;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;.8626,-1.5065,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;1.7569,2.7508,0;-.8685,-.4956,0;6.0282,.4882,0;4.4402,1.2993,0;-.4273,1.2607,0;.879,2.0129,0;1.2945,-1.7584,0;.4285,-1.7545,0;4.4123,-1.6434,0;5.2362,-1.3764,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;3.0548,.2411,0;3.542,1.4877,0;2.2569,2.7488,0;1.2569,2.7528,0;1.7589,3.2508,0;

Duplicates ChEBI4790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	LXMUZMFQJGRVFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
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	1.86
logP	2.1956
PSA	43.37
MR	67.68
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.49738
PM7_Total_Energy_ev	-2943.06203
PM7_Electronic_Energy_ev	-20372.02377
PM7_Dipole_Debye	3.54923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	255.46
PM7_COSMO_Volue_cubic_ang	298.95
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-5.3565
PM7_Electronigativity_ev	5.3565
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	3.0141918531358334
OPENEYE_Name	(3~{a}~{R},4~{a}~{R},8~{a}~{S},9~{a}~{R})-8~{a}-methyl-3,5-dimethylene-4,4~{a},9,9~{a}-tetrahydro-3~{a}~{H}-benzo[f]benzofuran-2,6-dione
SMILES	C1=CC2(CC3C(C(=C)C(=O)O3)CC2C(=C)C1=O)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)C=CC(=O)C1=C
InChI	1/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3
InChI_3D	1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1
AuxInfo	1/0/N:8,7,15,1,2,9,10,5,4,12,11,3,13,6,14,16,17,18/rA:34cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;d4;d5;;;s4s9;s5s9;s10s12;s2s10s11;s14;d3;d6;s6s13;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:.0051,1.0096,0;.8772,1.5129,0;;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;.8626,-1.5065,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;1.7569,2.7508,0;-.8685,-.4956,0;6.0282,.4882,0;4.4402,1.2993,0;-.4273,1.2607,0;.879,2.0129,0;1.2945,-1.7584,0;.4285,-1.7545,0;4.4123,-1.6434,0;5.2362,-1.3764,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;1.3122,.2473,0;3.0548,.2411,0;3.542,1.4877,0;2.2569,2.7488,0;1.2569,2.7528,0;1.7589,3.2508,0;
Duplicates	ChEBI4790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4790.sdf