CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110479 (11322)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey GFLZVIUGJVSYJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.0486

PSA 26.3

MR 91.729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.39788

PM7_Total_Energy_ev -3452.33702

PM7_Electronic_Energy_ev -29394.82043

PM7_Dipole_Debye 5.13112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -0.053

PM7_COSMO_Area_square_ang 327.54

PM7_COSMO_Volue_cubic_ang 405.17

PM7_Electron_Affinity_ev 0.053

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.4255460269786067

OPENEYE_Name (3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]tetrahydrofuran-2-one

SMILES C1(=CCC2C(=C)CCC3C2(CCCC3(C)C)C)C(=O)OCC1

Canonical_SMILES C=C1CC[C@@H]2[C@]([C@H]1C/C=C1/CCOC1=O)(C)CCCC2(C)C

InChI 1/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3

InChI_3D 1S/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3/b15-7-/t16-,17-,20+/m0/s1

AuxInfo 1/0/N:4,18,19,17,9,7,5,20,8,6,11,10,12,3,1,13,14,2,16,15,21,22/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;s1;s3;s7;;s9;s9;s6;s3;s8;s10s13s14;s11s14;s15;s16;s16;s5s13;d2;s2s12;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;-.3065,.9518,0;-3.4744,-.153,0;-3.5401,.8448,0;-.5888,-.8082,0;1.0015,0,0;-4.3097,-.7131,0;-4.2481,-1.7168,0;-1.5409,-3.0402,0;-1.6099,-2.0377,0;-2.3769,-3.5992,0;1.3133,.9518,0;-2.5776,-.5966,0;-3.3429,-2.1548,0;-2.5069,-1.5957,0;-3.2818,-3.1558,0;-3.405,-1.1559,0;-5.021,-2.9615,0;-3.7712,-4.8359,0;-1.5832,-.7024,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.1244,1.1227,0;-3.9886,1.0659,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-4.511,-.2554,0;-4.7956,-.8309,0;-4.7451,-1.6622,0;-4.3863,-2.1973,0;-1.339,-3.4976,0;-1.0555,-2.9203,0;-1.1127,-2.091,0;-1.4706,-1.5575,0;-2.6719,-4.003,0;-2.0308,-3.9601,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4382,-.1164,0;-2.895,-2.3768,0;-3.1851,-.7069,0;-3.6249,-1.605,0;-3.8541,-.936,0;-5.0765,-3.4584,0;-4.9655,-2.4646,0;-5.5179,-2.906,0;-4.2513,-4.6961,0;-3.2912,-4.9758,0;-3.9111,-5.316,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;

Duplicates CHEMBL110479;CHEMBL377097

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	GFLZVIUGJVSYJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.0486
PSA	26.3
MR	91.729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.39788
PM7_Total_Energy_ev	-3452.33702
PM7_Electronic_Energy_ev	-29394.82043
PM7_Dipole_Debye	5.13112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-0.053
PM7_COSMO_Area_square_ang	327.54
PM7_COSMO_Volue_cubic_ang	405.17
PM7_Electron_Affinity_ev	0.053
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.4255460269786067
OPENEYE_Name	(3~{Z})-3-[2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]ethylidene]tetrahydrofuran-2-one
SMILES	C1(=CCC2C(=C)CCC3C2(CCCC3(C)C)C)C(=O)OCC1
Canonical_SMILES	C=C1CC[C@@H]2[C@]([C@H]1C/C=C1/CCOC1=O)(C)CCCC2(C)C
InChI	1/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3
InChI_3D	1S/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3/b15-7-/t16-,17-,20+/m0/s1
AuxInfo	1/0/N:4,18,19,17,9,7,5,20,8,6,11,10,12,3,1,13,14,2,16,15,21,22/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;w1;s1;s3;s7;;s9;s9;s6;s3;s8;s10s13s14;s11s14;s15;s16;s16;s5s13;d2;s2s12;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;-.3065,.9518,0;-3.4744,-.153,0;-3.5401,.8448,0;-.5888,-.8082,0;1.0015,0,0;-4.3097,-.7131,0;-4.2481,-1.7168,0;-1.5409,-3.0402,0;-1.6099,-2.0377,0;-2.3769,-3.5992,0;1.3133,.9518,0;-2.5776,-.5966,0;-3.3429,-2.1548,0;-2.5069,-1.5957,0;-3.2818,-3.1558,0;-3.405,-1.1559,0;-5.021,-2.9615,0;-3.7712,-4.8359,0;-1.5832,-.7024,0;-1.2577,1.2604,0;.5008,1.5426,0;-3.1244,1.1227,0;-3.9886,1.0659,0;-.3861,-1.2653,0;1.4904,-.1047,0;.9488,-.4972,0;-4.511,-.2554,0;-4.7956,-.8309,0;-4.7451,-1.6622,0;-4.3863,-2.1973,0;-1.339,-3.4976,0;-1.0555,-2.9203,0;-1.1127,-2.091,0;-1.4706,-1.5575,0;-2.6719,-4.003,0;-2.0308,-3.9601,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4382,-.1164,0;-2.895,-2.3768,0;-3.1851,-.7069,0;-3.6249,-1.605,0;-3.8541,-.936,0;-5.0765,-3.4584,0;-4.9655,-2.4646,0;-5.5179,-2.906,0;-4.2513,-4.6961,0;-3.2912,-4.9758,0;-3.9111,-5.316,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;
Duplicates	CHEMBL110479;CHEMBL377097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110479.sdf