CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108635 (9254)

Formula C₂₉H₄₀O₈

MW 516.63

InChIKey NIFJFVXBDIHLNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.12

logP 4.7353

PSA 88.28

MR 140.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.09715

PM7_Total_Energy_ev -6460.70656

PM7_Electronic_Energy_ev -61659.45664

PM7_Dipole_Debye 2.66237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 542.41

PM7_COSMO_Volue_cubic_ang 658.37

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.080168540997263

OPENEYE_Name [(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{S},3~{S})-2-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CCC=C(C)C)C

Canonical_SMILES CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@]1(C)O[C@H]1CCC=C(C)C)CO2)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC

InChI 1/C29H40O8/c1-18(2)9-8-10-23-28(3,37-23)27-26(34-7)20(13-14-29(27)17-35-29)36-24(30)12-11-19-15-21(31-4)25(33-6)22(16-19)32-5/h9,11-12,15-16,20,23,26-27H,8,10,13-14,17H2,1-7H3

InChI_3D 1S/C29H40O8/c1-18(2)9-8-10-23-28(3,37-23)27-26(34-7)20(13-14-29(27)17-35-29)36-24(30)12-11-19-15-21(31-4)25(33-6)22(16-19)32-5/h9,11-12,15-16,20,23,26-27H,8,10,13-14,17H2,1-7H3/b12-11+/t20-,23+,26-,27-,28-,29+/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,26,27,28,9,29,7,8,12,13,1,2,14,10,3,16,4,5,18,11,6,17,15,20,19,30,33,34,35,37,31,36,32/E:(1,2)(4,5)(15,16)(21,22)(31,32)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;;s9;s18s28;d11;s14s19;s18s20;s4s24;s5s25;s6s26;s11s16;s17s27;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:-4.0271,-4.5277,0;-2.9085,-5.8539,0;-3.0875,-4.8701,0;-4.7955,-5.1758,0;-3.6768,-6.502,0;-4.6242,-6.1662,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;-1.4633,3.9868,0;-2.4477,4.1628,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;-3.0923,3.3983,0;-2.7875,5.1033,0;2.8541,3.1917,0;-5.9083,-3.8485,0;-2.4219,-8.5606,0;-6.3292,-6.4714,0;-1.3729,1.5582,0;-.8187,4.7513,0;-.0542,4.1067,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-5.735,-4.8334,0;-3.3635,-8.2237,0;-5.3886,-6.811,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-4.1145,-4.0354,0;-2.4379,-6.0231,0;-1.2795,-3.9116,0;-2.3962,-2.5876,0;-1.2934,3.5166,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;1.094,3.7828,0;-2.71,3.076,0;-3.4746,3.7206,0;-3.4146,3.016,0;-3.2577,4.9334,0;-2.3172,5.2732,0;-2.9574,5.5736,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-5.4158,-3.7619,0;-6.4007,-3.9351,0;-5.9949,-3.3561,0;-2.2535,-8.0898,0;-2.5904,-9.0314,0;-1.9511,-8.729,0;-6.1594,-6.0011,0;-6.499,-6.9416,0;-6.7995,-6.3015,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;-.4964,5.1336,0;-1.201,5.0736,0;-.3765,3.7245,0;.2681,4.489,0;

Duplicates CHEMBL108635

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.sdf

Formula	C₂₉H₄₀O₈
MW	516.63
InChIKey	NIFJFVXBDIHLNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.12
logP	4.7353
PSA	88.28
MR	140.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.09715
PM7_Total_Energy_ev	-6460.70656
PM7_Electronic_Energy_ev	-61659.45664
PM7_Dipole_Debye	2.66237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	542.41
PM7_COSMO_Volue_cubic_ang	658.37
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.080168540997263
OPENEYE_Name	[(3~{R},4~{S},5~{S},6~{R})-5-methoxy-4-[(2~{S},3~{S})-2-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (~{E})-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)OC2CCC3(CO3)C(C2OC)C4(C(O4)CCC=C(C)C)C
Canonical_SMILES	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@]1(C)O[C@H]1CCC=C(C)C)CO2)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
InChI	1/C29H40O8/c1-18(2)9-8-10-23-28(3,37-23)27-26(34-7)20(13-14-29(27)17-35-29)36-24(30)12-11-19-15-21(31-4)25(33-6)22(16-19)32-5/h9,11-12,15-16,20,23,26-27H,8,10,13-14,17H2,1-7H3
InChI_3D	1S/C29H40O8/c1-18(2)9-8-10-23-28(3,37-23)27-26(34-7)20(13-14-29(27)17-35-29)36-24(30)12-11-19-15-21(31-4)25(33-6)22(16-19)32-5/h9,11-12,15-16,20,23,26-27H,8,10,13-14,17H2,1-7H3/b12-11+/t20-,23+,26-,27-,28-,29+/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,26,27,28,9,29,7,8,12,13,1,2,14,10,3,16,4,5,18,11,6,17,15,20,19,30,33,34,35,37,31,36,32/E:(1,2)(4,5)(15,16)(21,22)(31,32)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;;d9;s8;;s12;;;s12;s15s16;;s13s14s15;s15s18;s10;s10;s20;;;;;s9;s18s28;d11;s14s19;s18s20;s4s24;s5s25;s6s26;s11s16;s17s27;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;/rC:-4.0271,-4.5277,0;-2.9085,-5.8539,0;-3.0875,-4.8701,0;-4.7955,-5.1758,0;-3.6768,-6.502,0;-4.6242,-6.1662,0;-1.7498,-3.7418,0;-1.9259,-2.7574,0;-1.4633,3.9868,0;-2.4477,4.1628,0;-1.1615,-2.1127,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;-3.0923,3.3983,0;-2.7875,5.1033,0;2.8541,3.1917,0;-5.9083,-3.8485,0;-2.4219,-8.5606,0;-6.3292,-6.4714,0;-1.3729,1.5582,0;-.8187,4.7513,0;-.0542,4.1067,0;-.221,-2.4523,0;2.8852,-.4982,0;.207,2.5959,0;-5.735,-4.8334,0;-3.3635,-8.2237,0;-5.3886,-6.811,0;-1.3377,-1.1283,0;-.4336,1.2149,0;-4.1145,-4.0354,0;-2.4379,-6.0231,0;-1.2795,-3.9116,0;-2.3962,-2.5876,0;-1.2934,3.5166,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;1.094,3.7828,0;-2.71,3.076,0;-3.4746,3.7206,0;-3.4146,3.016,0;-3.2577,4.9334,0;-2.3172,5.2732,0;-2.9574,5.5736,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-5.4158,-3.7619,0;-6.4007,-3.9351,0;-5.9949,-3.3561,0;-2.2535,-8.0898,0;-2.5904,-9.0314,0;-1.9511,-8.729,0;-6.1594,-6.0011,0;-6.499,-6.9416,0;-6.7995,-6.3015,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;-.4964,5.1336,0;-1.201,5.0736,0;-.3765,3.7245,0;.2681,4.489,0;
Duplicates	CHEMBL108635
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108635.sdf