CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187455 (2529375)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey VHDNMLCMDMSTJI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.8483

PSA 77.76

MR 113.414

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.89054

PM7_Total_Energy_ev -4439.02216

PM7_Electronic_Energy_ev -40259.40953

PM7_Dipole_Debye 0.37524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 372.52

PM7_COSMO_Volue_cubic_ang 503.2

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 2.569509550430934

OPENEYE_Name 3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methyl-5-(3-methylbut-2-enyl)benzoic acid

SMILES c1(c(c(c(c(c1O)CC=C(C)CCC=C(C)C)O)CC=C(C)C)C)C(=O)O

Canonical_SMILES C/C(=CCc1c(O)c(CC=C(C)C)c(c(c1O)C(=O)O)C)/CCC=C(C)C

InChI 1/C23H32O4/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(22(19)25)23(26)27/h8,10-11,24-25H,7,9,12-13H2,1-6H3,(H,26,27)/f/h26H

InChI_3D 1S/C23H32O4/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(22(19)25)23(26)27/h8,10-11,24-25H,7,9,12-13H2,1-6H3,(H,26,27)/b16-11+

AuxInfo 1/1/N:18,19,15,16,17,14,22,9,23,7,8,20,21,13,11,12,2,3,4,1,6,5,10,26,25,24,27/E:(1,2)(3,4)(26,27)/F:18,19,15,16,17,14,22,9,23,7,8,20,21,13,11,12,2,3,4,1,6,5,10,26,25,27,24/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;;s1;d7;w8;d9;s2;s11;s11;s12;s13;s13;s3s7;s4s8;s9;s12s22;d10;s5;s6;s10;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;6.0695,3.4874,0;0,-1,0;-3.467,1.995,0;3.467,1.995,0;6.0725,4.4874,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;-1.735,2.0001,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-2.604,2.9976,0;2.604,2.9976,0;6.5018,3.2361,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;2.1662,.2456,0;-.433,3.2604,0;-.866,-2,0;

Duplicates CHEMBL5187455

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	VHDNMLCMDMSTJI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.8483
PSA	77.76
MR	113.414
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.89054
PM7_Total_Energy_ev	-4439.02216
PM7_Electronic_Energy_ev	-40259.40953
PM7_Dipole_Debye	0.37524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	372.52
PM7_COSMO_Volue_cubic_ang	503.2
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	2.569509550430934
OPENEYE_Name	3-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methyl-5-(3-methylbut-2-enyl)benzoic acid
SMILES	c1(c(c(c(c(c1O)CC=C(C)CCC=C(C)C)O)CC=C(C)C)C)C(=O)O
Canonical_SMILES	C/C(=CCc1c(O)c(CC=C(C)C)c(c(c1O)C(=O)O)C)/CCC=C(C)C
InChI	1/C23H32O4/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(22(19)25)23(26)27/h8,10-11,24-25H,7,9,12-13H2,1-6H3,(H,26,27)/f/h26H
InChI_3D	1S/C23H32O4/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(22(19)25)23(26)27/h8,10-11,24-25H,7,9,12-13H2,1-6H3,(H,26,27)/b16-11+
AuxInfo	1/1/N:18,19,15,16,17,14,22,9,23,7,8,20,21,13,11,12,2,3,4,1,6,5,10,26,25,24,27/E:(1,2)(3,4)(26,27)/F:18,19,15,16,17,14,22,9,23,7,8,20,21,13,11,12,2,3,4,1,6,5,10,26,25,27,24/E:(1,2)(3,4)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;;;;s1;d7;w8;d9;s2;s11;s11;s12;s13;s13;s3s7;s4s8;s9;s12s22;d10;s5;s6;s10;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;/rC:;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;6.0695,3.4874,0;0,-1,0;-3.467,1.995,0;3.467,1.995,0;6.0725,4.4874,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;-1.735,2.0001,0;1.735,2.0001,0;5.202,2.9899,0;4.3345,2.4925,0;.866,-1.5,0;1.7328,-.0038,0;0,3.0104,0;-.866,-1.5,0;-2.604,2.9976,0;2.604,2.9976,0;6.5018,3.2361,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-2.9641,.9965,0;-3.4626,.495,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.4863,2.4339,0;1.9837,1.5664,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;2.1662,.2456,0;-.433,3.2604,0;-.866,-2,0;
Duplicates	CHEMBL5187455
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187455.sdf