CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191505_s0 (105300)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey ITHGBLBTVGSKLJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 3.04

logP 3.507

PSA 63.6

MR 95.0288

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.76372

PM7_Total_Energy_ev -4016.37627

PM7_Electronic_Energy_ev -32791.15405

PM7_Dipole_Debye 3.51919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.824

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 360.27

PM7_COSMO_Volue_cubic_ang 430.19

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.824

PM7_Energy_Gap_ev 9.373

PM7_Global_Hardness_ev 4.6865

PM7_Global_Softness_ev 0.2133788541555532

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -1.171625

PM7_Electrophilicity_ev 2.815950736157047

OPENEYE_Name [(1~{R},2~{R},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-1,8~{a}-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (~{E})-2-methylbut-2-enoate

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

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

InChI 1/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3

InChI_3D 1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+/t13-,17+,20+/m0/s1

AuxInfo 1/0/N:14,15,16,18,19,17,6,9,10,1,2,7,11,4,3,5,12,8,20,13,21,22,23,24/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;w6;s7;s4;s9;;s10s11;s2s4s11;s6;s7;s11;s13;;;s3s18s19;d5;d8;s20;s8s12;s1;s2;s6;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;;6.3839,3.9391,0;5.3991,3.7656,0;5.057,2.8259,0;2.6038,-.4989,0;3.4748,.0022,0;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;1.9555,2.276,0;.8687,.5076,0;-.37,2.3707,0;-1.365,.6357,0;-.8675,1.5032,0;-.8653,-.5012,0;5.6997,2.0598,0;-1.7349,2.0007,0;4.0722,2.6523,0;.8677,-.9978,0;.8679,2.0135,0;6.5549,4.409,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;-.8037,2.6194,0;.0638,2.1219,0;-.1212,2.8044,0;-1.7987,.8845,0;-.9312,.387,0;-1.6137,.202,0;-1.7364,2.5007,0;

Duplicates ChEBI191505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	ITHGBLBTVGSKLJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	3.04
logP	3.507
PSA	63.6
MR	95.0288
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.76372
PM7_Total_Energy_ev	-4016.37627
PM7_Electronic_Energy_ev	-32791.15405
PM7_Dipole_Debye	3.51919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.824
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	360.27
PM7_COSMO_Volue_cubic_ang	430.19
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.824
PM7_Energy_Gap_ev	9.373
PM7_Global_Hardness_ev	4.6865
PM7_Global_Softness_ev	0.2133788541555532
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-1.171625
PM7_Electrophilicity_ev	2.815950736157047
OPENEYE_Name	[(1~{R},2~{R},8~{a}~{R})-7-(1-hydroxy-1-methyl-ethyl)-1,8~{a}-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (~{E})-2-methylbut-2-enoate
SMILES	C1=C2CCC(C(C2(C=C(C1=O)C(C)(C)O)C)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(O)(C)C)C
InChI	1/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3
InChI_3D	1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+/t13-,17+,20+/m0/s1
AuxInfo	1/0/N:14,15,16,18,19,17,6,9,10,1,2,7,11,4,3,5,12,8,20,13,21,22,23,24/E:(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1s3;;w6;s7;s4;s9;;s10s11;s2s4s11;s6;s7;s11;s13;;;s3s18s19;d5;d8;s20;s8s12;s1;s2;s6;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;/rC:.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;1.7371,0,0;;6.3839,3.9391,0;5.3991,3.7656,0;5.057,2.8259,0;2.6038,-.4989,0;3.4748,.0022,0;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;1.9555,2.276,0;.8687,.5076,0;-.37,2.3707,0;-1.365,.6357,0;-.8675,1.5032,0;-.8653,-.5012,0;5.6997,2.0598,0;-1.7349,2.0007,0;4.0722,2.6523,0;.8677,-.9978,0;.8679,2.0135,0;6.5549,4.409,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;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;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;1.1177,.0741,0;.6196,.9412,0;.4351,.2586,0;-.8037,2.6194,0;.0638,2.1219,0;-.1212,2.8044,0;-1.7987,.8845,0;-.9312,.387,0;-1.6137,.202,0;-1.7364,2.5007,0;
Duplicates	ChEBI191505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191505_s0.sdf