CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4977 (2092)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey CYMAWWCMMZZOTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.3904

PSA 63.6

MR 69.3538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.92671

PM7_Total_Energy_ev -3266.17038

PM7_Electronic_Energy_ev -23461.08591

PM7_Dipole_Debye 2.24311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 316.86

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -5.3945

PM7_Electronigativity_ev 5.3945

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 3.057110016808488

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

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

Canonical_SMILES O=C1C=C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C

InChI 1/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3

InChI_3D 1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1

AuxInfo 1/0/N:6,14,15,1,2,7,8,4,9,10,3,11,5,12,13,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;d4;;;s4s7;s7;s8s10;s2s8s9;s5s10;s12;s13;d3;d5;s5s11;s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:.0051,1.0096,0;.8772,1.5129,0;;.8671,-.5065,0;5.0282,.4889,0;.8626,-1.5065,0;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;4.4389,-.3208,0;1.7569,2.7508,0;5.9538,-1.197,0;-.8685,-.4956,0;6.0282,.4882,0;4.4402,1.2993,0;4.0315,-1.234,0;-.4273,1.2607,0;.879,2.0129,0;1.2945,-1.7584,0;.4285,-1.7545,0;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;6.2041,-.7642,0;5.7034,-1.6298,0;6.3866,-1.4473,0;4.3251,-1.6388,0;

Duplicates ChEBI4977

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	CYMAWWCMMZZOTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.3904
PSA	63.6
MR	69.3538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.92671
PM7_Total_Energy_ev	-3266.17038
PM7_Electronic_Energy_ev	-23461.08591
PM7_Dipole_Debye	2.24311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	316.86
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-5.3945
PM7_Electronigativity_ev	5.3945
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	3.057110016808488
OPENEYE_Name	(3~{R},3~{a}~{S},4~{a}~{R},8~{a}~{S},9~{a}~{R})-3-hydroxy-3,8~{a}-dimethyl-5-methylene-4,4~{a},9,9~{a}-tetrahydro-3~{a}~{H}-benzo[f]benzofuran-2,6-dione
SMILES	C1=CC2(CC3C(CC2C(=C)C1=O)C(C(=O)O3)(C)O)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C
InChI	1/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3
InChI_3D	1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1
AuxInfo	1/0/N:6,14,15,1,2,7,8,4,9,10,3,11,5,12,13,16,17,19,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;d4;;;s4s7;s7;s8s10;s2s8s9;s5s10;s12;s13;d3;d5;s5s11;s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:.0051,1.0096,0;.8772,1.5129,0;;.8671,-.5065,0;5.0282,.4889,0;.8626,-1.5065,0;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;4.4389,-.3208,0;1.7569,2.7508,0;5.9538,-1.197,0;-.8685,-.4956,0;6.0282,.4882,0;4.4402,1.2993,0;4.0315,-1.234,0;-.4273,1.2607,0;.879,2.0129,0;1.2945,-1.7584,0;.4285,-1.7545,0;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;6.2041,-.7642,0;5.7034,-1.6298,0;6.3866,-1.4473,0;4.3251,-1.6388,0;
Duplicates	ChEBI4977
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4977.sdf