CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110195 (11008)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey ZKCLTMKNJCSCFH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.68

logP 7.4509

PSA 46.53

MR 130.459

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.43087

PM7_Total_Energy_ev -4742.83443

PM7_Electronic_Energy_ev -45488.73226

PM7_Dipole_Debye 6.08533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 475.9

PM7_COSMO_Volue_cubic_ang 584.22

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 2.7674886153276566

OPENEYE_Name (2~{E},4~{E},6~{Z})-7-(2-butoxy-3,5-di~{tert}-butyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid

SMILES c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCCCC)C(=CC=CC(=CC(=O)O)C)C

Canonical_SMILES CCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C)/C

InChI 1/C27H40O3/c1-10-11-15-30-25-22(20(3)14-12-13-19(2)16-24(28)29)17-21(26(4,5)6)18-23(25)27(7,8)9/h12-14,16-18H,10-11,15H2,1-9H3,(H,28,29)/f/h28H

InChI_3D 1S/C27H40O3/c1-10-11-15-30-25-22(20(3)14-12-13-19(2)16-24(28)29)17-21(26(4,5)6)18-23(25)27(7,8)9/h12-14,16-18H,10-11,15H2,1-9H3,(H,28,29)/b13-12+,19-16+,20-14-

AuxInfo 1/1/N:16,15,14,17,18,19,20,21,22,23,24,7,8,9,25,10,1,2,12,11,4,3,5,13,6,26,27,28,29,30/E:(4,5,6)(7,8,9)(28,29)/F:16,15,14,17,18,19,20,21,22,23,24,7,8,9,25,10,1,2,12,11,4,3,5,13,6,26,27,29,28,30/E:(4,5,6)(7,8,9)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s11;s12;;;;;;;;s16;s23;s24;s4s17s18s19;s5s20s21s22;d13;s13;s6s25;s1;s2;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1177,2.3681,0;-4.9822,1.8656,0;-3.2502,1.8707,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-6.7113,.8605,0;-2.3886,3.3732,0;-5.8527,3.363,0;3.4641,5.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1191,2.8681,0;-4.9807,1.3656,0;-3.2487,1.3707,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-6.3527,3.3615,0;-5.3527,3.3645,0;-5.8541,3.863,0;3.7141,5.3274,0;3.2141,6.1934,0;3.8971,6.0104,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;-7.5744,-.1421,0;

Duplicates CHEMBL110195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	ZKCLTMKNJCSCFH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.68
logP	7.4509
PSA	46.53
MR	130.459
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.43087
PM7_Total_Energy_ev	-4742.83443
PM7_Electronic_Energy_ev	-45488.73226
PM7_Dipole_Debye	6.08533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	475.9
PM7_COSMO_Volue_cubic_ang	584.22
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	2.7674886153276566
OPENEYE_Name	(2~{E},4~{E},6~{Z})-7-(2-butoxy-3,5-di~{tert}-butyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
SMILES	c1c(c(c(cc1C(C)(C)C)C(C)(C)C)OCCCC)C(=CC=CC(=CC(=O)O)C)C
Canonical_SMILES	CCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=CC=CC(=CC(=O)O)C)/C
InChI	1/C27H40O3/c1-10-11-15-30-25-22(20(3)14-12-13-19(2)16-24(28)29)17-21(26(4,5)6)18-23(25)27(7,8)9/h12-14,16-18H,10-11,15H2,1-9H3,(H,28,29)/f/h28H
InChI_3D	1S/C27H40O3/c1-10-11-15-30-25-22(20(3)14-12-13-19(2)16-24(28)29)17-21(26(4,5)6)18-23(25)27(7,8)9/h12-14,16-18H,10-11,15H2,1-9H3,(H,28,29)/b13-12+,19-16+,20-14-
AuxInfo	1/1/N:16,15,14,17,18,19,20,21,22,23,24,7,8,9,25,10,1,2,12,11,4,3,5,13,6,26,27,28,29,30/E:(4,5,6)(7,8,9)(28,29)/F:16,15,14,17,18,19,20,21,22,23,24,7,8,9,25,10,1,2,12,11,4,3,5,13,6,26,27,29,28,30/E:(4,5,6)(7,8,9)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;w7;s7;;s3w9;s8w10;s10;s11;s12;;;;;;;;s16;s23;s24;s4s17s18s19;s5s20s21s22;d13;s13;s6s25;s1;s2;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.1177,2.3681,0;-4.9822,1.8656,0;-3.2502,1.8707,0;-6.7143,1.8605,0;-2.3856,2.3732,0;-5.8497,2.363,0;-6.7113,.8605,0;-2.3886,3.3732,0;-5.8527,3.363,0;3.4641,5.7604,0;1,-1,0;0,-2,0;-1,-1,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.5981,5.2604,0;1.7321,4.7604,0;.866,4.2604,0;0,-1,0;1.735,2.0001,0;-5.8438,.363,0;-7.5758,.3579,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-4.1191,2.8681,0;-4.9807,1.3656,0;-3.2487,1.3707,0;-7.148,2.1092,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-6.3527,3.3615,0;-5.3527,3.3645,0;-5.8541,3.863,0;3.7141,5.3274,0;3.2141,6.1934,0;3.8971,6.0104,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;2.3481,5.6934,0;2.8481,4.8274,0;1.4821,5.1934,0;1.9821,4.3274,0;.616,4.6934,0;1.116,3.8274,0;-7.5744,-.1421,0;
Duplicates	CHEMBL110195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110195.sdf