CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109986 (10772)

Formula C₃₆H₄₂O₈

MW 602.72

InChIKey UBNXLZMXWUQSCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.58

logP 8.2002

PSA 89.52

MR 175.709

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.41959

PM7_Total_Energy_ev -7348.20449

PM7_Electronic_Energy_ev -81767.79811

PM7_Dipole_Debye 4.0844

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 563.97

PM7_COSMO_Volue_cubic_ang 745.16

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.0904319600923036

OPENEYE_Name 7-(8-formyl-5-isopropyl-1,6,7-trimethoxy-3-methyl-2-naphthyl)-4-isopropyl-2,3,8-trimethoxy-6-methyl-naphthalene-1-carbaldehyde

SMILES c1c2c(c(c(c(c2C(C)C)OC)OC)C=O)c(c(c1C)c3c(cc4c(c3OC)c(c(c(c4C(C)C)OC)OC)C=O)C)OC

Canonical_SMILES COc1c(c(C)cc2c1c(C=O)c(OC)c(c2C(C)C)OC)c1c(C)cc2c(c1OC)c(C=O)c(c(c2C(C)C)OC)OC

InChI 1/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3

InChI_3D 1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3

AuxInfo 1/0/N:25,26,27,28,23,24,31,32,29,30,33,34,1,2,21,22,35,36,11,12,3,4,9,10,13,14,7,8,5,6,17,18,15,16,19,20,37,38,41,42,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;;;;;;;s13s25s26;s14s27s28;d21;d22;s15s29;s16s30;s17s31;s18s32;s19s33;s20s34;s1;s2;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s36;/rC:.8679,1.5135,0;-3.259,-.877,0;1.7358,1.0057,0;-3.2503,-1.8825,0;1.7371,0,0;-2.3786,-2.384,0;;-1.5143,-.8772,0;2.6038,-.4989,0;-2.377,-3.384,0;0,1.0057,0;-2.3867,-.3768,0;2.6012,1.5124,0;-4.1204,-2.3811,0;.8679,-.4978,0;-1.5143,-1.8777,0;3.4748,.0022,0;-3.245,-3.8902,0;3.4735,1.0079,0;-4.1168,-3.3887,0;2.6037,-1.4989,0;-1.5095,-3.8815,0;-.8675,1.5032,0;-2.3866,.6232,0;1.5985,2.5097,0;3.5985,2.5151,0;-6.136,-2.3724,0;-6.5022,-1.0065,0;1.7332,-2.7481,0;.0072,-3.7479,0;4.9901,-1.873,0;-2.3724,-6.1377,0;5.855,1.3835,0;-4.979,-4.891,0;2.5985,2.5124,0;-5.6361,-1.5063,0;3.4696,-1.999,0;-1.5066,-4.8815,0;.8673,-2.2478,0;.004,-2.7479,0;4.9902,-.873,0;-3.2399,-5.6402,0;4.9888,1.8833,0;-4.9815,-3.891,0;.8679,2.0135,0;-3.6927,-.6282,0;2.1706,-1.7488,0;-1.0772,-3.6302,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-1.8866,.6232,0;-2.8866,.6232,0;-2.3866,1.1232,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;-6.569,-2.1225,0;-5.7029,-2.6224,0;-6.3859,-2.8055,0;-6.7521,-1.4395,0;-6.2523,-.5734,0;-6.9353,-.7565,0;1.9833,-2.3151,0;1.4831,-3.181,0;2.1661,-2.9982,0;-.4928,-3.7495,0;.5072,-3.7463,0;.0088,-4.2479,0;5.4901,-1.873,0;4.4901,-1.8729,0;4.9901,-2.373,0;-2.6211,-6.5714,0;-2.1237,-5.7039,0;-1.9386,-6.3864,0;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;-4.479,-4.8897,0;-5.479,-4.8923,0;-4.9777,-5.391,0;2.5972,3.0124,0;-5.3862,-1.0733,0;

Duplicates CHEMBL109986

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.sdf

Formula	C₃₆H₄₂O₈
MW	602.72
InChIKey	UBNXLZMXWUQSCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.58
logP	8.2002
PSA	89.52
MR	175.709
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.41959
PM7_Total_Energy_ev	-7348.20449
PM7_Electronic_Energy_ev	-81767.79811
PM7_Dipole_Debye	4.0844
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	563.97
PM7_COSMO_Volue_cubic_ang	745.16
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.0904319600923036
OPENEYE_Name	7-(8-formyl-5-isopropyl-1,6,7-trimethoxy-3-methyl-2-naphthyl)-4-isopropyl-2,3,8-trimethoxy-6-methyl-naphthalene-1-carbaldehyde
SMILES	c1c2c(c(c(c(c2C(C)C)OC)OC)C=O)c(c(c1C)c3c(cc4c(c3OC)c(c(c(c4C(C)C)OC)OC)C=O)C)OC
Canonical_SMILES	COc1c(c(C)cc2c1c(C=O)c(OC)c(c2C(C)C)OC)c1c(C)cc2c(c1OC)c(C=O)c(c(c2C(C)C)OC)OC
InChI	1/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3
InChI_3D	1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3
AuxInfo	1/0/N:25,26,27,28,23,24,31,32,29,30,33,34,1,2,21,22,35,36,11,12,3,4,9,10,13,14,7,8,5,6,17,18,15,16,19,20,37,38,41,42,39,40,43,44/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;s7;s5;s6;s1d7;s2d8;s3;s4;d5s7;d6s8;d9;d10;d13s17;d14s18;s9;s10;s11;s12;;;;;;;;;;;s13s25s26;s14s27s28;d21;d22;s15s29;s16s30;s17s31;s18s32;s19s33;s20s34;s1;s2;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s36;/rC:.8679,1.5135,0;-3.259,-.877,0;1.7358,1.0057,0;-3.2503,-1.8825,0;1.7371,0,0;-2.3786,-2.384,0;;-1.5143,-.8772,0;2.6038,-.4989,0;-2.377,-3.384,0;0,1.0057,0;-2.3867,-.3768,0;2.6012,1.5124,0;-4.1204,-2.3811,0;.8679,-.4978,0;-1.5143,-1.8777,0;3.4748,.0022,0;-3.245,-3.8902,0;3.4735,1.0079,0;-4.1168,-3.3887,0;2.6037,-1.4989,0;-1.5095,-3.8815,0;-.8675,1.5032,0;-2.3866,.6232,0;1.5985,2.5097,0;3.5985,2.5151,0;-6.136,-2.3724,0;-6.5022,-1.0065,0;1.7332,-2.7481,0;.0072,-3.7479,0;4.9901,-1.873,0;-2.3724,-6.1377,0;5.855,1.3835,0;-4.979,-4.891,0;2.5985,2.5124,0;-5.6361,-1.5063,0;3.4696,-1.999,0;-1.5066,-4.8815,0;.8673,-2.2478,0;.004,-2.7479,0;4.9902,-.873,0;-3.2399,-5.6402,0;4.9888,1.8833,0;-4.9815,-3.891,0;.8679,2.0135,0;-3.6927,-.6282,0;2.1706,-1.7488,0;-1.0772,-3.6302,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-1.8866,.6232,0;-2.8866,.6232,0;-2.3866,1.1232,0;1.5999,2.0097,0;1.5972,3.0097,0;1.0985,2.5084,0;3.5972,3.0151,0;3.5999,2.0151,0;4.0985,2.5164,0;-6.569,-2.1225,0;-5.7029,-2.6224,0;-6.3859,-2.8055,0;-6.7521,-1.4395,0;-6.2523,-.5734,0;-6.9353,-.7565,0;1.9833,-2.3151,0;1.4831,-3.181,0;2.1661,-2.9982,0;-.4928,-3.7495,0;.5072,-3.7463,0;.0088,-4.2479,0;5.4901,-1.873,0;4.4901,-1.8729,0;4.9901,-2.373,0;-2.6211,-6.5714,0;-2.1237,-5.7039,0;-1.9386,-6.3864,0;5.6051,.9505,0;6.1049,1.8166,0;6.288,1.1337,0;-4.479,-4.8897,0;-5.479,-4.8923,0;-4.9777,-5.391,0;2.5972,3.0124,0;-5.3862,-1.0733,0;
Duplicates	CHEMBL109986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109986.sdf