CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187286 (101720)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey RKXFCMNFPWEQDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.5314

PSA 66.76

MR 70.2776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.4699

PM7_Total_Energy_ev -3293.21725

PM7_Electronic_Energy_ev -24221.69114

PM7_Dipole_Debye 5.36834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.896

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 270.11

PM7_COSMO_Volue_cubic_ang 321.5

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.896

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 3.0805545280960174

OPENEYE_Name (1~{R},4~{R},5~{a}~{S},7~{S},9~{a}~{S})-1,4-dihydroxy-7,9~{a}-dimethyl-6-methylene-4,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-3-one

SMILES C12=C(C(OC1=O)O)C3(CCC(C(=C)C3CC2O)C)C

Canonical_SMILES C=C1[C@@H](C)CC[C@]2([C@H]1C[C@@H](O)C1=C2[C@H](O)OC1=O)C

InChI 1/C15H20O4/c1-7-4-5-15(3)9(8(7)2)6-10(16)11-12(15)14(18)19-13(11)17/h7,9-10,14,16,18H,2,4-6H2,1,3H3

InChI_3D 1S/C15H20O4/c1-7-4-5-15(3)9(8(7)2)6-10(16)11-12(15)14(18)19-13(11)17/h7,9-10,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,14+,15-/m0/s1

AuxInfo 1/0/N:14,5,15,6,7,8,12,4,11,9,1,2,3,10,13,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;s1s8;s2;s4s8;s4s6;s2s7s11;s12;s13;d3;s3s10;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.4726,1.0054,0;2.6012,1.5124,0;4.224,1.6775,0;.8679,-.4978,0;.8673,-2.2478,0;0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;1.7371,0,0;;1.7358,1.0056,0;-.5954,-1.6456,0;2.6037,.5088,0;5.2015,1.4663,0;3.817,2.5999,0;4.0729,-1.6424,0;2.8171,3.4976,0;1.3003,-2.4979,0;.4342,-2.4977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;2.3169,2.5515,0;1.3044,.2505,0;-.4925,.0864,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;2.8521,.9428,0;3.0376,.2605,0;2.3553,.0749,0;4.5652,-1.7294,0;3.2509,3.7462,0;

Duplicates ChEBI187286

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	RKXFCMNFPWEQDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.5314
PSA	66.76
MR	70.2776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.4699
PM7_Total_Energy_ev	-3293.21725
PM7_Electronic_Energy_ev	-24221.69114
PM7_Dipole_Debye	5.36834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.896
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	270.11
PM7_COSMO_Volue_cubic_ang	321.5
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.896
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	3.0805545280960174
OPENEYE_Name	(1~{R},4~{R},5~{a}~{S},7~{S},9~{a}~{S})-1,4-dihydroxy-7,9~{a}-dimethyl-6-methylene-4,5,5~{a},7,8,9-hexahydro-1~{H}-benzo[e]isobenzofuran-3-one
SMILES	C12=C(C(OC1=O)O)C3(CCC(C(=C)C3CC2O)C)C
Canonical_SMILES	C=C1[C@@H](C)CC[C@]2([C@H]1C[C@@H](O)C1=C2[C@H](O)OC1=O)C
InChI	1/C15H20O4/c1-7-4-5-15(3)9(8(7)2)6-10(16)11-12(15)14(18)19-13(11)17/h7,9-10,14,16,18H,2,4-6H2,1,3H3
InChI_3D	1S/C15H20O4/c1-7-4-5-15(3)9(8(7)2)6-10(16)11-12(15)14(18)19-13(11)17/h7,9-10,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,14+,15-/m0/s1
AuxInfo	1/0/N:14,5,15,6,7,8,12,4,11,9,1,2,3,10,13,18,16,19,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;s1s8;s2;s4s8;s4s6;s2s7s11;s12;s13;d3;s3s10;s9;s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s18;s19;/rC:3.4726,1.0054,0;2.6012,1.5124,0;4.224,1.6775,0;.8679,-.4978,0;.8673,-2.2478,0;0,1.0056,0;.8679,1.5134,0;2.6038,-.4989,0;3.4748,.0022,0;2.814,2.4976,0;1.7371,0,0;;1.7358,1.0056,0;-.5954,-1.6456,0;2.6037,.5088,0;5.2015,1.4663,0;3.817,2.5999,0;4.0729,-1.6424,0;2.8171,3.4976,0;1.3003,-2.4979,0;.4342,-2.4977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8958,0;1.19,1.8958,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;2.3169,2.5515,0;1.3044,.2505,0;-.4925,.0864,0;-.1253,-1.8157,0;-1.0656,-1.4755,0;-.7655,-2.1158,0;2.8521,.9428,0;3.0376,.2605,0;2.3553,.0749,0;4.5652,-1.7294,0;3.2509,3.7462,0;
Duplicates	ChEBI187286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187286.sdf