CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8030_t1 (3589)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey OFDHBFFGRFCQOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.5362

PSA 43.37

MR 93.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.76918

PM7_Total_Energy_ev -3721.08842

PM7_Electronic_Energy_ev -30426.702

PM7_Dipole_Debye 3.99431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.455

PM7_LUMO_Energy_ev -0.095

PM7_COSMO_Area_square_ang 352.21

PM7_COSMO_Volue_cubic_ang 420.95

PM7_Electron_Affinity_ev 0.095

PM7_Ionization_Energy_ev 9.455

PM7_Energy_Gap_ev 9.36

PM7_Global_Hardness_ev 4.68

PM7_Global_Softness_ev 0.21367521367521367

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -1.17

PM7_Electrophilicity_ev 2.4359642094017095

OPENEYE_Name [(1~{R},2~{R},8~{a}~{R})-7-isopropylidene-1,8~{a}-dimethyl-6-oxo-2,3,4,8-tetrahydro-1~{H}-naphthalen-2-yl] (~{Z})-2-methylbut-2-enoate

SMILES C1=C2CCC(C(C2(CC(=C(C)C)C1=O)C)C)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)/C

InChI 1/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3

InChI_3D 1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1

AuxInfo 1/0/N:16,4,18,17,19,20,5,9,10,1,11,7,6,13,2,12,3,14,8,15,21,22,23/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s4;s6;s2;s9;;s3d7s11;;s10s13;s2s11s13;s5;s6;s7;s13;s15;d3;d8;s8s14;s1;s4;s4;s4;s5;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4978,0;1.7371,0,0;;-.8704,2.5032,0;6.3839,3.9391,0;5.3991,3.7656,0;-.8675,1.5032,0;5.057,2.8259,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,1.5135,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;7.0266,3.1731,0;4.7563,4.5317,0;-1.732,1.0007,0;1.9555,2.276,0;2.6037,.5089,0;-.8653,-.5012,0;5.6997,2.0598,0;4.0722,2.6523,0;.8677,-.9978,0;-.3704,2.5046,0;-.8718,3.0032,0;-1.3704,2.5017,0;6.5549,4.409,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.922,1.8959,0;3.966,.9214,0;6.6436,2.8517,0;7.4097,3.4944,0;7.348,2.79,0;4.3733,4.2103,0;5.1394,4.853,0;4.435,4.9147,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;

Duplicates ChEBI8030_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	OFDHBFFGRFCQOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.5362
PSA	43.37
MR	93.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.76918
PM7_Total_Energy_ev	-3721.08842
PM7_Electronic_Energy_ev	-30426.702
PM7_Dipole_Debye	3.99431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.455
PM7_LUMO_Energy_ev	-0.095
PM7_COSMO_Area_square_ang	352.21
PM7_COSMO_Volue_cubic_ang	420.95
PM7_Electron_Affinity_ev	0.095
PM7_Ionization_Energy_ev	9.455
PM7_Energy_Gap_ev	9.36
PM7_Global_Hardness_ev	4.68
PM7_Global_Softness_ev	0.21367521367521367
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-1.17
PM7_Electrophilicity_ev	2.4359642094017095
OPENEYE_Name	[(1~{R},2~{R},8~{a}~{R})-7-isopropylidene-1,8~{a}-dimethyl-6-oxo-2,3,4,8-tetrahydro-1~{H}-naphthalen-2-yl] (~{Z})-2-methylbut-2-enoate
SMILES	C1=C2CCC(C(C2(CC(=C(C)C)C1=O)C)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)/C
InChI	1/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3
InChI_3D	1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1
AuxInfo	1/0/N:16,4,18,17,19,20,5,9,10,1,11,7,6,13,2,12,3,14,8,15,21,22,23/E:(2,3)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;w5;s4;s6;s2;s9;;s3d7s11;;s10s13;s2s11s13;s5;s6;s7;s13;s15;d3;d8;s8s14;s1;s4;s4;s4;s5;s9;s9;s10;s10;s11;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4978,0;1.7371,0,0;;-.8704,2.5032,0;6.3839,3.9391,0;5.3991,3.7656,0;-.8675,1.5032,0;5.057,2.8259,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,1.5135,0;0,1.0057,0;2.6012,1.5124,0;3.4735,1.0079,0;1.7358,1.0057,0;7.0266,3.1731,0;4.7563,4.5317,0;-1.732,1.0007,0;1.9555,2.276,0;2.6037,.5089,0;-.8653,-.5012,0;5.6997,2.0598,0;4.0722,2.6523,0;.8677,-.9978,0;-.3704,2.5046,0;-.8718,3.0032,0;-1.3704,2.5017,0;6.5549,4.409,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;.5458,1.8959,0;1.19,1.8959,0;2.922,1.8959,0;3.966,.9214,0;6.6436,2.8517,0;7.4097,3.4944,0;7.348,2.79,0;4.3733,4.2103,0;5.1394,4.853,0;4.435,4.9147,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.1643,.7494,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;2.3553,.075,0;2.8521,.9428,0;3.0376,.2605,0;
Duplicates	ChEBI8030_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8030_t1.sdf