CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191623_s0 (105401)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey QSXNOUPYXMWUKT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.1079

PSA 59.67

MR 93.5818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.86195

PM7_Total_Energy_ev -4015.9369

PM7_Electronic_Energy_ev -35314.35885

PM7_Dipole_Debye 2.91712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev 0.165

PM7_COSMO_Area_square_ang 331.43

PM7_COSMO_Volue_cubic_ang 422.78

PM7_Electron_Affinity_ev -0.165

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.087525672371638

OPENEYE_Name [(4~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{S})-6-hydroxy-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-4-yl] (~{E})-2-methylbut-2-enoate

SMILES c1c(c2c(o1)CC3CCC(C(C3(C2OC(=O)C(=CC)C)C)C)O)C

Canonical_SMILES C/C=C(/C(=O)O[C@@H]1c2c(occ2C)C[C@H]2[C@]1(C)[C@@H](C)[C@@H](CC2)O)C

InChI 1/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3

InChI_3D 1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+/t13-,14-,15+,18+,20-/m0/s1

AuxInfo 1/0/N:17,18,16,19,20,5,9,10,8,1,6,3,13,12,14,4,2,11,7,15,23,21,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;w5;s6;s4;;s9;s2;s8s9;;s10s13;s11s12s13;s3;s5;s6;s13;s15;d7;s1s4;s14;s7s11;s1;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;.1783,-3.3671,0;1.162,-3.547,0;1.8097,-2.7851,0;2.6189,1.5014,0;.8772,1.5129,0;.0051,1.0096,0;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;1.744,-.0048,0;4.9784,-1.9856,0;-.4694,-4.129,0;1.498,-4.4889,0;-.2641,-1.8418,0;.8804,.4994,0;2.7933,-2.9651,0;4.4402,1.2993,0;-1.7219,.3126,0;1.4737,-1.8433,0;5.5282,.4885,0;.0103,-2.8961,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.1821,.7493,0;1.1868,-.8909,0;-.1734,-.469,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;-.8503,-3.8052,0;-.0884,-4.4528,0;-.7932,-4.51,0;1.0271,-4.6569,0;1.9689,-4.3209,0;1.666,-4.9598,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;-2.0452,-.0688,0;

Duplicates ChEBI191623_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	QSXNOUPYXMWUKT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.1079
PSA	59.67
MR	93.5818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.86195
PM7_Total_Energy_ev	-4015.9369
PM7_Electronic_Energy_ev	-35314.35885
PM7_Dipole_Debye	2.91712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	0.165
PM7_COSMO_Area_square_ang	331.43
PM7_COSMO_Volue_cubic_ang	422.78
PM7_Electron_Affinity_ev	-0.165
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.087525672371638
OPENEYE_Name	[(4~{S},4~{a}~{R},5~{R},6~{R},8~{a}~{S})-6-hydroxy-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-4-yl] (~{E})-2-methylbut-2-enoate
SMILES	c1c(c2c(o1)CC3CCC(C(C3(C2OC(=O)C(=CC)C)C)C)O)C
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1c2c(occ2C)C[C@H]2[C@]1(C)[C@@H](C)[C@@H](CC2)O)C
InChI	1/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3
InChI_3D	1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+/t13-,14-,15+,18+,20-/m0/s1
AuxInfo	1/0/N:17,18,16,19,20,5,9,10,8,1,6,3,13,12,14,4,2,11,7,15,23,21,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;w5;s6;s4;;s9;s2;s8s9;;s10s13;s11s12s13;s3;s5;s6;s13;s15;d7;s1s4;s14;s7s11;s1;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;.1783,-3.3671,0;1.162,-3.547,0;1.8097,-2.7851,0;2.6189,1.5014,0;.8772,1.5129,0;.0051,1.0096,0;2.6071,-.5099,0;1.7499,1.0008,0;.8671,-.5065,0;;1.744,-.0048,0;4.9784,-1.9856,0;-.4694,-4.129,0;1.498,-4.4889,0;-.2641,-1.8418,0;.8804,.4994,0;2.7933,-2.9651,0;4.4402,1.2993,0;-1.7219,.3126,0;1.4737,-1.8433,0;5.5282,.4885,0;.0103,-2.8961,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;-.4876,.9245,0;-.1651,1.4798,0;2.9258,-.8951,0;2.1821,.7493,0;1.1868,-.8909,0;-.1734,-.469,0;5.4541,-1.8314,0;4.5028,-2.1397,0;5.1326,-2.4612,0;-.8503,-3.8052,0;-.0884,-4.4528,0;-.7932,-4.51,0;1.0271,-4.6569,0;1.9689,-4.3209,0;1.666,-4.9598,0;.1175,-2.165,0;-.6456,-1.5186,0;-.5872,-2.2233,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;-2.0452,-.0688,0;
Duplicates	ChEBI191623_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191623_s0.sdf