CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109252 (9929)

Formula C₂₀H₂₈O

MW 284.44

InChIKey QXVXYNOIXUIXBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 6.0916

PSA 13.14

MR 90.875

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.43581

PM7_Total_Energy_ev -3128.95186

PM7_Electronic_Energy_ev -26093.39532

PM7_Dipole_Debye 1.36765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 320.65

PM7_COSMO_Volue_cubic_ang 391.74

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.0843897435897434

OPENEYE_Name 3-[(~{E})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]vinyl]furan

SMILES c1cocc1C=CC2C(=C)CCC3C2(CCCC3(C)C)C

Canonical_SMILES C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C

InChI 1/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3

InChI_3D 1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1

AuxInfo 1/0/N:6,19,20,18,11,9,7,8,10,1,13,12,2,3,5,4,14,15,17,16,21/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s4;w7;s5;s9;;s11;s11;s5s8;s10;s12s14s15;s13s15;s16;s17;s17;s2s3;s1;s2;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.4403,-2.4794,0;2.7428,-3.1959,0;1.5883,-.8097,0;2.583,-.7064,0;4.4155,-2.7252,0;5.1201,-2.0077,0;4.2918,.8895,0;3.593,.1674,0;5.2667,.6424,0;3.1698,-1.5161,0;4.8398,-1.042,0;3.8649,-.795,0;5.5427,-.3268,0;4.1391,-1.7566,0;6.1253,-1.1395,0;7.1187,.4339,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8787,-3.6771,0;2.2581,-3.073,0;1.3844,-1.2663,0;2.7869,-.2499,0;4.2101,-3.181,0;4.8282,-3.0075,0;5.4121,-2.4136,0;5.5696,-1.7889,0;4.4965,1.3457,0;3.8778,1.1699,0;3.2999,.5725,0;3.143,-.0505,0;5.7641,.6934,0;5.3031,1.1411,0;2.7196,-1.7338,0;4.705,-.5606,0;3.6583,-1.8937,0;4.62,-1.6195,0;4.2762,-2.2375,0;5.7189,-1.4308,0;6.5316,-.8482,0;6.4166,-1.5459,0;7.336,-.0164,0;6.9014,.8842,0;7.569,.6513,0;

Duplicates CHEMBL109252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.sdf

Formula	C₂₀H₂₈O
MW	284.44
InChIKey	QXVXYNOIXUIXBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	6.0916
PSA	13.14
MR	90.875
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.43581
PM7_Total_Energy_ev	-3128.95186
PM7_Electronic_Energy_ev	-26093.39532
PM7_Dipole_Debye	1.36765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	320.65
PM7_COSMO_Volue_cubic_ang	391.74
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.0843897435897434
OPENEYE_Name	3-[(~{E})-2-[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]vinyl]furan
SMILES	c1cocc1C=CC2C(=C)CCC3C2(CCCC3(C)C)C
Canonical_SMILES	C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C
InChI	1/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3
InChI_3D	1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
AuxInfo	1/0/N:6,19,20,18,11,9,7,8,10,1,13,12,2,3,5,4,14,15,17,16,21/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s4;w7;s5;s9;;s11;s11;s5s8;s10;s12s14s15;s13s15;s16;s17;s17;s2s3;s1;s2;s3;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.4403,-2.4794,0;2.7428,-3.1959,0;1.5883,-.8097,0;2.583,-.7064,0;4.4155,-2.7252,0;5.1201,-2.0077,0;4.2918,.8895,0;3.593,.1674,0;5.2667,.6424,0;3.1698,-1.5161,0;4.8398,-1.042,0;3.8649,-.795,0;5.5427,-.3268,0;4.1391,-1.7566,0;6.1253,-1.1395,0;7.1187,.4339,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8787,-3.6771,0;2.2581,-3.073,0;1.3844,-1.2663,0;2.7869,-.2499,0;4.2101,-3.181,0;4.8282,-3.0075,0;5.4121,-2.4136,0;5.5696,-1.7889,0;4.4965,1.3457,0;3.8778,1.1699,0;3.2999,.5725,0;3.143,-.0505,0;5.7641,.6934,0;5.3031,1.1411,0;2.7196,-1.7338,0;4.705,-.5606,0;3.6583,-1.8937,0;4.62,-1.6195,0;4.2762,-2.2375,0;5.7189,-1.4308,0;6.5316,-.8482,0;6.4166,-1.5459,0;7.336,-.0164,0;6.9014,.8842,0;7.569,.6513,0;
Duplicates	CHEMBL109252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109252.sdf