CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107687 (8221)

Formula C₂₃H₂₆O

MW 318.46

InChIKey DKLYXEHBHYOUCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.74

logP 6.2462

PSA 17.07

MR 105.761

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.9619

PM7_Total_Energy_ev -3468.79162

PM7_Electronic_Energy_ev -26735.15573

PM7_Dipole_Debye 4.41734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.091

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 391.92

PM7_COSMO_Volue_cubic_ang 431.24

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.091

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 2.880299066404605

OPENEYE_Name (2~{E},4~{E},6~{E})-7-(5-isopropyl-3,8-dimethyl-azulen-1-yl)-3-methyl-hepta-2,4,6-trienal

SMILES c1cc(c-2c(cc(c2cc1C(C)C)C)C=CC=CC(=CC=O)C)C

Canonical_SMILES O=C/C=C(/C=C/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C)C

InChI 1/C23H26O/c1-16(2)20-11-10-18(4)23-21(14-19(5)22(23)15-20)9-7-6-8-17(3)12-13-24/h6-16H,1-5H3

InChI_3D 1S/C23H26O/c1-16(2)20-11-10-18(4)23-21(14-19(5)22(23)15-20)9-7-6-8-17(3)12-13-24/h6-16H,1-5H3/b8-6+,9-7+,17-12+

AuxInfo 1/0/N:21,22,20,18,19,13,12,14,11,2,1,15,16,4,3,23,17,9,10,8,7,5,6,24/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4s6;s1d3;s2d6;s4d5;s7;w11;s12;w13;;s15;s14w15;s9;s10;s17;;;s8s21s22;d16;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;.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;3.4543,-1.7592,0;4.4314,-1.972,0;5.1042,-1.2322,0;6.0813,-1.445,0;7.7312,-.918,0;8.0355,-1.8706,0;6.7541,-.7052,0;1.6395,-2.0957,0;3.4718,1.7634,0;6.4499,.2474,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;7.3626,-2.6104,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;3.1178,-2.1291,0;4.5835,-2.4483,0;4.9521,-.7559,0;6.2334,-1.9213,0;8.0676,-.5481,0;8.524,-1.977,0;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;5.9736,.0952,0;6.9262,.3995,0;6.2977,.7237,0;-.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;

Duplicates CHEMBL107687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.sdf

Formula	C₂₃H₂₆O
MW	318.46
InChIKey	DKLYXEHBHYOUCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.74
logP	6.2462
PSA	17.07
MR	105.761
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.9619
PM7_Total_Energy_ev	-3468.79162
PM7_Electronic_Energy_ev	-26735.15573
PM7_Dipole_Debye	4.41734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.091
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	391.92
PM7_COSMO_Volue_cubic_ang	431.24
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.091
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	2.880299066404605
OPENEYE_Name	(2~{E},4~{E},6~{E})-7-(5-isopropyl-3,8-dimethyl-azulen-1-yl)-3-methyl-hepta-2,4,6-trienal
SMILES	c1cc(c-2c(cc(c2cc1C(C)C)C)C=CC=CC(=CC=O)C)C
Canonical_SMILES	O=C/C=C(/C=C/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C)C
InChI	1/C23H26O/c1-16(2)20-11-10-18(4)23-21(14-19(5)22(23)15-20)9-7-6-8-17(3)12-13-24/h6-16H,1-5H3
InChI_3D	1S/C23H26O/c1-16(2)20-11-10-18(4)23-21(14-19(5)22(23)15-20)9-7-6-8-17(3)12-13-24/h6-16H,1-5H3/b8-6+,9-7+,17-12+
AuxInfo	1/0/N:21,22,20,18,19,13,12,14,11,2,1,15,16,4,3,23,17,9,10,8,7,5,6,24/E:(1,2)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4s6;s1d3;s2d6;s4d5;s7;w11;s12;w13;;s15;s14w15;s9;s10;s17;;;s8s21s22;d16;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;.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;3.4543,-1.7592,0;4.4314,-1.972,0;5.1042,-1.2322,0;6.0813,-1.445,0;7.7312,-.918,0;8.0355,-1.8706,0;6.7541,-.7052,0;1.6395,-2.0957,0;3.4718,1.7634,0;6.4499,.2474,0;.1152,2.899,0;-1.2906,3.0522,0;-.6643,2.2726,0;7.3626,-2.6104,0;-.5,-.0009,0;.1231,-1.2959,0;1.5227,1.6222,0;4.2428,-.0017,0;3.1178,-2.1291,0;4.5835,-2.4483,0;4.9521,-.7559,0;6.2334,-1.9213,0;8.0676,-.5481,0;8.524,-1.977,0;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;5.9736,.0952,0;6.9262,.3995,0;6.2977,.7237,0;-.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;
Duplicates	CHEMBL107687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107687.sdf