CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107686 (8220)

Formula C₂₄H₂₄O₂

MW 344.45

InChIKey LPVSNYIKEJTWOA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 6.4002

PSA 37.3

MR 109.905

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.30214

PM7_Total_Energy_ev -3860.97394

PM7_Electronic_Energy_ev -30059.59879

PM7_Dipole_Debye 3.78845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.15

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 391.57

PM7_COSMO_Volue_cubic_ang 442.52

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.15

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 2.9200240673466538

OPENEYE_Name 4-[(~{E})-2-(5-isopropyl-3,8-dimethyl-azulen-1-yl)vinyl]benzoic acid

SMILES c1cc(ccc1C=Cc2cc(c-3cc(ccc(c23)C)C(C)C)C)C(=O)O

Canonical_SMILES CC(c1ccc(c2c(c1)c(C)cc2/C=C/c1ccc(cc1)C(=O)O)C)C

InChI 1/C24H24O2/c1-15(2)20-9-5-16(3)23-21(13-17(4)22(23)14-20)12-8-18-6-10-19(11-7-18)24(25)26/h5-15H,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H24O2/c1-15(2)20-9-5-16(3)23-21(13-17(4)22(23)14-20)12-8-18-6-10-19(11-7-18)24(25)26/h5-15H,1-4H3,(H,25,26)/b12-8+

AuxInfo 1/1/N:22,23,20,21,8,1,2,17,7,3,4,18,10,9,24,15,16,5,6,14,13,11,12,19,25,26/E:(1,2)(6,7)(10,11)(25,26)/F:22,23,20,21,8,1,2,17,7,3,4,18,10,9,24,15,16,5,6,14,13,11,12,19,26,25/E:(1,2)(6,7)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s11;d10s12;s7d9;s8d12;s10d11;s5;s13w17;s6;s15;s16;;;s14s22s23;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:5.7134,-3.1345,0;4.0606,-3.6624,0;6.0192,-4.0921,0;4.3664,-4.62,0;4.7356,-2.9246,0;5.3473,-4.8397,0;;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.15,-.8066,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;4.4314,-1.972,0;3.4543,-1.7592,0;5.6515,-5.7923,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;4.9787,-6.532,0;6.6286,-6.0051,0;6.0492,-2.7642,0;3.5722,-3.5553,0;6.508,-4.1971,0;4.0289,-4.9889,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;4.7678,-1.6021,0;3.1178,-2.1291,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6038,3.4419,0;-1.6804,2.739,0;-1.0541,1.9594,0;6.7808,-6.4814,0;

Duplicates CHEMBL107686

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.sdf

Formula	C₂₄H₂₄O₂
MW	344.45
InChIKey	LPVSNYIKEJTWOA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	6.4002
PSA	37.3
MR	109.905
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.30214
PM7_Total_Energy_ev	-3860.97394
PM7_Electronic_Energy_ev	-30059.59879
PM7_Dipole_Debye	3.78845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.15
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	391.57
PM7_COSMO_Volue_cubic_ang	442.52
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.15
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	2.9200240673466538
OPENEYE_Name	4-[(~{E})-2-(5-isopropyl-3,8-dimethyl-azulen-1-yl)vinyl]benzoic acid
SMILES	c1cc(ccc1C=Cc2cc(c-3cc(ccc(c23)C)C(C)C)C)C(=O)O
Canonical_SMILES	CC(c1ccc(c2c(c1)c(C)cc2/C=C/c1ccc(cc1)C(=O)O)C)C
InChI	1/C24H24O2/c1-15(2)20-9-5-16(3)23-21(13-17(4)22(23)14-20)12-8-18-6-10-19(11-7-18)24(25)26/h5-15H,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H24O2/c1-15(2)20-9-5-16(3)23-21(13-17(4)22(23)14-20)12-8-18-6-10-19(11-7-18)24(25)26/h5-15H,1-4H3,(H,25,26)/b12-8+
AuxInfo	1/1/N:22,23,20,21,8,1,2,17,7,3,4,18,10,9,24,15,16,5,6,14,13,11,12,19,25,26/E:(1,2)(6,7)(10,11)(25,26)/F:22,23,20,21,8,1,2,17,7,3,4,18,10,9,24,15,16,5,6,14,13,11,12,19,26,25/E:(1,2)(6,7)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s11;d10s12;s7d9;s8d12;s10d11;s5;s13w17;s6;s15;s16;;;s14s22s23;d19;s19;s1;s2;s3;s4;s7;s8;s9;s10;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s26;/rC:5.7134,-3.1345,0;4.0606,-3.6624,0;6.0192,-4.0921,0;4.3664,-4.62,0;4.7356,-2.9246,0;5.3473,-4.8397,0;;.434,-.9043,0;1.4123,1.1345,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;3.15,-.8066,0;.4318,.9084,0;1.4131,-1.1217,0;3.1582,.8139,0;4.4314,-1.972,0;3.4543,-1.7592,0;5.6515,-5.7923,0;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;4.9787,-6.532,0;6.6286,-6.0051,0;6.0492,-2.7642,0;3.5722,-3.5553,0;6.508,-4.1971,0;4.0289,-4.9889,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;4.7678,-1.6021,0;3.1178,-2.1291,0;1.1525,-2.2089,0;2.1265,-1.9825,0;1.7528,-2.5827,0;2.9971,1.9203,0;3.9466,1.6066,0;3.6287,2.2382,0;-.1979,3.2887,0;.4284,2.5092,0;.505,3.2121,0;-.9009,3.3653,0;-1.6038,3.4419,0;-1.6804,2.739,0;-1.0541,1.9594,0;6.7808,-6.4814,0;
Duplicates	CHEMBL107686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107686.sdf