CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181583_s0_t0 (97085)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey XAFJIIZCMNHLRS-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 0.72

logP 1.3904

PSA 63.6

MR 69.3158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.76819

PM7_Total_Energy_ev -3266.10747

PM7_Electronic_Energy_ev -23750.59817

PM7_Dipole_Debye 8.26029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 257.62

PM7_COSMO_Volue_cubic_ang 312.96

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 9.645

PM7_Global_Hardness_ev 4.8225

PM7_Global_Softness_ev 0.20736132711249353

PM7_Chemical_Potential_ev -5.3455

PM7_Electronigativity_ev 5.3455

PM7_Back_Donation_Energy_ev -1.205625

PM7_Electrophilicity_ev 2.9626096682218765

OPENEYE_Name (3~{a}~{S},4~{a}~{R},8~{R},8~{a}~{R},9~{a}~{S})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-3~{a},4,4~{a},8,9,9~{a}-hexahydrobenzo[f]benzofuran-2,7-dione

SMILES C1=C(C2CC3C(=C)C(=O)OC3CC2(C(C1=O)O)C)C

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

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

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

AuxInfo 1/0/N:14,6,15,1,7,8,2,3,10,9,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2s7;s3s7;s4;s8s10;s8s9s11;s2;s13;d4;d5;s5s12;s11;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;.8671,-.5065,0;4.4389,-.3208,0;.0051,1.0096,0;5.0282,.4889,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;-.8596,1.5119,0;6.0282,.4882,0;4.4402,1.2993,0;.2363,2.2805,0;-.4343,-.2478,0;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;2.1785,.2427,0;3.0548,.2411,0;1.2004,1.8944,0;3.542,1.4877,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;.4085,2.75,0;

Duplicates ChEBI181583_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	XAFJIIZCMNHLRS-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	0.72
logP	1.3904
PSA	63.6
MR	69.3158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.76819
PM7_Total_Energy_ev	-3266.10747
PM7_Electronic_Energy_ev	-23750.59817
PM7_Dipole_Debye	8.26029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	257.62
PM7_COSMO_Volue_cubic_ang	312.96
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	9.645
PM7_Global_Hardness_ev	4.8225
PM7_Global_Softness_ev	0.20736132711249353
PM7_Chemical_Potential_ev	-5.3455
PM7_Electronigativity_ev	5.3455
PM7_Back_Donation_Energy_ev	-1.205625
PM7_Electrophilicity_ev	2.9626096682218765
OPENEYE_Name	(3~{a}~{S},4~{a}~{R},8~{R},8~{a}~{R},9~{a}~{S})-8-hydroxy-5,8~{a}-dimethyl-3-methylene-3~{a},4,4~{a},8,9,9~{a}-hexahydrobenzo[f]benzofuran-2,7-dione
SMILES	C1=C(C2CC3C(=C)C(=O)OC3CC2(C(C1=O)O)C)C
Canonical_SMILES	C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1C(=CC(=O)[C@@H]([C@@]1(C2)C)O)C
InChI	1/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-10,12-13,17H,2,5-6H2,1,3H3
InChI_3D	1S/C15H18O4/c1-7-4-11(16)13(17)15(3)6-12-9(5-10(7)15)8(2)14(18)19-12/h4,9-10,12-13,17H,2,5-6H2,1,3H3/t9-,10+,12-,13-,15+/m0/s1
AuxInfo	1/0/N:14,6,15,1,7,8,2,3,10,9,4,12,11,5,13,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s2s7;s3s7;s4;s8s10;s8s9s11;s2;s13;d4;d5;s5s12;s11;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s19;/rC:;.8671,-.5065,0;4.4389,-.3208,0;.0051,1.0096,0;5.0282,.4889,0;4.7472,-1.2721,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;3.4868,-.0107,0;.8772,1.5129,0;3.4876,.9907,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;-.8596,1.5119,0;6.0282,.4882,0;4.4402,1.2993,0;.2363,2.2805,0;-.4343,-.2478,0;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;2.1785,.2427,0;3.0548,.2411,0;1.2004,1.8944,0;3.542,1.4877,0;1.3626,-1.5087,0;.3626,-1.5042,0;.8604,-2.0065,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;.4085,2.75,0;
Duplicates	ChEBI181583_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181583_s0_t0.sdf