CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190573 (2532807)

Formula C₂₆H₃₆O₄

MW 412.57

InChIKey GHQVYHAGYRWIOJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 8

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 4.15

logP 5.3669

PSA 63.6

MR 121.655

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.20373

PM7_Total_Energy_ev -4860.73031

PM7_Electronic_Energy_ev -45174.00626

PM7_Dipole_Debye 5.39582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 446.44

PM7_COSMO_Volue_cubic_ang 541.91

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.1855

PM7_Electronigativity_ev 5.1855

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.277198080438757

OPENEYE_Name (2~{E},4~{E},6~{E})-7-[(1~{R},2~{R},7~{S},8~{S},9~{S},11~{R},13~{S})-4,9,13-trimethyl-11-[(1~{R})-1-methylpropyl]-10-oxo-12-oxatricyclo[7.3.1.0^{2,7}]tridec-4-en-8-yl]hepta-2,4,6-trienoic acid

SMILES C1=C(CC2C(C1)C(C3(C(=O)C(OC2C3C)C(C)CC)C)C=CC=CC=CC(=O)O)C

Canonical_SMILES CC[C@H]([C@H]1O[C@@H]2[C@@H]3CC(=CC[C@H]3[C@@H]([C@](C1=O)([C@@H]2C)C)/C=C/C=C/C=C/C(=O)O)C)C

InChI 1/C26H36O4/c1-6-17(3)23-25(29)26(5)18(4)24(30-23)20-15-16(2)13-14-19(20)21(26)11-9-7-8-10-12-22(27)28/h7-13,17-21,23-24H,6,14-15H2,1-5H3,(H,27,28)/f/h27H

InChI_3D 1S/C26H36O4/c1-6-17(3)23-25(29)26(5)18(4)24(30-23)20-15-16(2)13-14-19(20)21(26)11-9-7-8-10-12-22(27)28/h7-13,17-21,23-24H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t17-,18-,19-,20-,21+,23-,24+,26-/m1/s1

AuxInfo 1/1/N:23,20,24,21,22,25,5,4,8,6,9,7,1,11,12,2,26,17,15,16,14,10,13,18,3,19,28,30,27,29/E:(27,28)/F:23,20,24,21,22,25,5,4,8,6,9,7,1,11,12,2,26,17,15,16,14,10,13,18,3,19,30,28,27,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;w6;s5;w8;s7;s1;s2;s3;s9;s11s14;s12s15;;s16s17;s3s14s17;s2;s17;s19;;;s23;s13s24s25;d3;d10;s13s18;s10;s1;s4;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:;.5157,-.889,0;4.0723,1.7632,0;-.8969,4.6764,0;-.721,3.692,0;-1.8373,5.0163,0;-2.0132,6.0007,0;.2194,3.3521,0;.3953,2.3676,0;-2.9536,6.3406,0;.514,.889,0;1.5455,-.8888,0;4.5856,.8785,0;2.0411,1.7728,0;1.536,.8911,0;2.0517,.0022,0;3.5672,.8861,0;3.0724,.0093,0;3.0619,1.7728,0;.0167,-1.7556,0;4.913,-.2325,0;3.0702,3.5228,0;7.4588,3.2884,0;6.569,1.2369,0;6.6926,2.6458,0;5.9264,2.0031,0;4.5755,2.6274,0;-3.7182,5.6961,0;4.0723,-.0006,0;-3.1295,7.325,0;-.5,-.0004,0;-.5146,4.9986,0;-1.1033,3.3697,0;-2.2196,4.694,0;-1.6309,6.323,0;.6017,3.6743,0;.013,2.0454,0;.0441,1.0599,0;.6003,1.3815,0;2.0161,-1.0576,0;1.4599,-1.3814,0;4.9678,.5561,0;2.1274,2.2653,0;2.036,.8925,0;1.5517,-.0001,0;3.9504,1.2073,0;3.0717,-.4907,0;.45,-2.0051,0;-.2328,-2.1889,0;-.4166,-1.5061,0;5.2326,.152,0;4.5934,-.617,0;5.2976,-.5521,0;2.5702,3.5252,0;3.5702,3.5204,0;3.0726,4.0228,0;7.1374,3.6715,0;7.7801,2.9053,0;7.8418,3.6097,0;6.9521,1.5583,0;6.186,.9156,0;6.8904,.8539,0;7.0139,2.2627,0;6.3713,3.0288,0;5.6051,2.3862,0;-3.5997,7.495,0;

Duplicates CHEMBL5190573

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.sdf

Formula	C₂₆H₃₆O₄
MW	412.57
InChIKey	GHQVYHAGYRWIOJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	8
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	4.15
logP	5.3669
PSA	63.6
MR	121.655
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.20373
PM7_Total_Energy_ev	-4860.73031
PM7_Electronic_Energy_ev	-45174.00626
PM7_Dipole_Debye	5.39582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	446.44
PM7_COSMO_Volue_cubic_ang	541.91
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.1855
PM7_Electronigativity_ev	5.1855
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.277198080438757
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-[(1~{R},2~{R},7~{S},8~{S},9~{S},11~{R},13~{S})-4,9,13-trimethyl-11-[(1~{R})-1-methylpropyl]-10-oxo-12-oxatricyclo[7.3.1.0^{2,7}]tridec-4-en-8-yl]hepta-2,4,6-trienoic acid
SMILES	C1=C(CC2C(C1)C(C3(C(=O)C(OC2C3C)C(C)CC)C)C=CC=CC=CC(=O)O)C
Canonical_SMILES	CC[C@H]([C@H]1O[C@@H]2[C@@H]3CC(=CC[C@H]3[C@@H]([C@](C1=O)([C@@H]2C)C)/C=C/C=C/C=C/C(=O)O)C)C
InChI	1/C26H36O4/c1-6-17(3)23-25(29)26(5)18(4)24(30-23)20-15-16(2)13-14-19(20)21(26)11-9-7-8-10-12-22(27)28/h7-13,17-21,23-24H,6,14-15H2,1-5H3,(H,27,28)/f/h27H
InChI_3D	1S/C26H36O4/c1-6-17(3)23-25(29)26(5)18(4)24(30-23)20-15-16(2)13-14-19(20)21(26)11-9-7-8-10-12-22(27)28/h7-13,17-21,23-24H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t17-,18-,19-,20-,21+,23-,24+,26-/m1/s1
AuxInfo	1/1/N:23,20,24,21,22,25,5,4,8,6,9,7,1,11,12,2,26,17,15,16,14,10,13,18,3,19,28,30,27,29/E:(27,28)/F:23,20,24,21,22,25,5,4,8,6,9,7,1,11,12,2,26,17,15,16,14,10,13,18,3,19,30,28,27,29/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w4;s4;w6;s5;w8;s7;s1;s2;s3;s9;s11s14;s12s15;;s16s17;s3s14s17;s2;s17;s19;;;s23;s13s24s25;d3;d10;s13s18;s10;s1;s4;s5;s6;s7;s8;s9;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:;.5157,-.889,0;4.0723,1.7632,0;-.8969,4.6764,0;-.721,3.692,0;-1.8373,5.0163,0;-2.0132,6.0007,0;.2194,3.3521,0;.3953,2.3676,0;-2.9536,6.3406,0;.514,.889,0;1.5455,-.8888,0;4.5856,.8785,0;2.0411,1.7728,0;1.536,.8911,0;2.0517,.0022,0;3.5672,.8861,0;3.0724,.0093,0;3.0619,1.7728,0;.0167,-1.7556,0;4.913,-.2325,0;3.0702,3.5228,0;7.4588,3.2884,0;6.569,1.2369,0;6.6926,2.6458,0;5.9264,2.0031,0;4.5755,2.6274,0;-3.7182,5.6961,0;4.0723,-.0006,0;-3.1295,7.325,0;-.5,-.0004,0;-.5146,4.9986,0;-1.1033,3.3697,0;-2.2196,4.694,0;-1.6309,6.323,0;.6017,3.6743,0;.013,2.0454,0;.0441,1.0599,0;.6003,1.3815,0;2.0161,-1.0576,0;1.4599,-1.3814,0;4.9678,.5561,0;2.1274,2.2653,0;2.036,.8925,0;1.5517,-.0001,0;3.9504,1.2073,0;3.0717,-.4907,0;.45,-2.0051,0;-.2328,-2.1889,0;-.4166,-1.5061,0;5.2326,.152,0;4.5934,-.617,0;5.2976,-.5521,0;2.5702,3.5252,0;3.5702,3.5204,0;3.0726,4.0228,0;7.1374,3.6715,0;7.7801,2.9053,0;7.8418,3.6097,0;6.9521,1.5583,0;6.186,.9156,0;6.8904,.8539,0;7.0139,2.2627,0;6.3713,3.0288,0;5.6051,2.3862,0;-3.5997,7.495,0;
Duplicates	CHEMBL5190573
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190573.sdf