CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106327 (6652)

Formula C₂₄H₂₆O

MW 330.47

InChIKey AUYFTJKFJWHZPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 6.1943

PSA 20.23

MR 109.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.94148

PM7_Total_Energy_ev -3592.24795

PM7_Electronic_Energy_ev -28605.60295

PM7_Dipole_Debye 1.03835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 388.78

PM7_COSMO_Volue_cubic_ang 436.67

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 2.617699253318584

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

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

Canonical_SMILES OCc1ccc(cc1)/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C

InChI 1/C24H26O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-14,16,25H,15H2,1-4H3

InChI_3D 1S/C24H26O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-14,16,25H,15H2,1-4H3/b12-10+

AuxInfo 1/0/N:21,22,19,20,8,1,2,3,4,17,7,18,10,9,23,24,15,16,5,6,14,13,11,12,25/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s11;d10s12;s7d9;s8d12;s10d11;s5;s13w17;s15;s16;;;s6;s14s21s22;s23;s1;s2;s3;s4;s7;s8;s9;s10;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/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;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;5.6515,-5.7923,0;-.6643,2.2726,0;5.9558,-6.7448,0;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;6.1278,-5.6401,0;5.1753,-5.9444,0;-1.0541,1.9594,0;6.4444,-6.8512,0;

Duplicates CHEMBL106327

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.sdf

Formula	C₂₄H₂₆O
MW	330.47
InChIKey	AUYFTJKFJWHZPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	6.1943
PSA	20.23
MR	109.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.94148
PM7_Total_Energy_ev	-3592.24795
PM7_Electronic_Energy_ev	-28605.60295
PM7_Dipole_Debye	1.03835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	388.78
PM7_COSMO_Volue_cubic_ang	436.67
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	2.617699253318584
OPENEYE_Name	[4-[(~{E})-2-(5-isopropyl-3,8-dimethyl-azulen-1-yl)vinyl]phenyl]methanol
SMILES	c1cc(ccc1C=Cc2cc(c-3cc(ccc(c23)C)C(C)C)C)CO
Canonical_SMILES	OCc1ccc(cc1)/C=C/c1cc(c2c1c(C)ccc(c2)C(C)C)C
InChI	1/C24H26O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-14,16,25H,15H2,1-4H3
InChI_3D	1S/C24H26O/c1-16(2)21-11-5-17(3)24-22(13-18(4)23(24)14-21)12-10-19-6-8-20(15-25)9-7-19/h5-14,16,25H,15H2,1-4H3/b12-10+
AuxInfo	1/0/N:21,22,19,20,8,1,2,3,4,17,7,18,10,9,23,24,15,16,5,6,14,13,11,12,25/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s9;s11;d10s12;s7d9;s8d12;s10d11;s5;s13w17;s15;s16;;;s6;s14s21s22;s23;s1;s2;s3;s4;s7;s8;s9;s10;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;/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;1.6395,-2.0957,0;3.4718,1.7634,0;.1152,2.899,0;-1.2906,3.0522,0;5.6515,-5.7923,0;-.6643,2.2726,0;5.9558,-6.7448,0;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;6.1278,-5.6401,0;5.1753,-5.9444,0;-1.0541,1.9594,0;6.4444,-6.8512,0;
Duplicates	CHEMBL106327
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106327.sdf