CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104728 (4920)

Formula C₁₉H₁₈O

MW 262.35

InChIKey ACZBCHAUHNAVHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.62

logP 4.5976

PSA 17.07

MR 83.6805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.99524

PM7_Total_Energy_ev -2871.6232

PM7_Electronic_Energy_ev -21138.70178

PM7_Dipole_Debye 3.50744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 290.09

PM7_COSMO_Volue_cubic_ang 337.47

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.7809972429542165

OPENEYE_Name (6~{E})-6-(o-tolylmethylene)-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)CCC2

Canonical_SMILES Cc1ccccc1/C=C/1CCCc2c(C1=O)cccc2

InChI 1/C19H18O/c1-14-7-2-3-9-16(14)13-17-11-6-10-15-8-4-5-12-18(15)19(17)20/h2-5,7-9,12-13H,6,10-11H2,1H3

InChI_3D 1S/C19H18O/c1-14-7-2-3-9-16(14)13-17-11-6-10-15-8-4-5-12-18(15)19(17)20/h2-5,7-9,12-13H,6,10-11H2,1H3/b17-13+

AuxInfo 1/0/N:19,4,2,3,1,18,8,7,6,16,17,5,15,12,11,10,14,9,13,20/rA:38nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:3.9567,-.5076,0;-3.2712,-.3488,0;3.9596,.4979,0;-3.8994,-1.1269,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.1801,-3.1545,0;1.6481,-2.1108,0;4.3887,-.7594,0;-3.4524,.1172,0;4.3936,.7462,0;-4.3935,-1.0501,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-1.7141,-2.9733,0;-2.6461,-3.3357,0;-1.9989,-3.6205,0;

Duplicates CHEMBL104728

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.sdf

Formula	C₁₉H₁₈O
MW	262.35
InChIKey	ACZBCHAUHNAVHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.62
logP	4.5976
PSA	17.07
MR	83.6805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.99524
PM7_Total_Energy_ev	-2871.6232
PM7_Electronic_Energy_ev	-21138.70178
PM7_Dipole_Debye	3.50744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	290.09
PM7_COSMO_Volue_cubic_ang	337.47
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.7809972429542165
OPENEYE_Name	(6~{E})-6-(o-tolylmethylene)-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)CCC2
Canonical_SMILES	Cc1ccccc1/C=C/1CCCc2c(C1=O)cccc2
InChI	1/C19H18O/c1-14-7-2-3-9-16(14)13-17-11-6-10-15-8-4-5-12-18(15)19(17)20/h2-5,7-9,12-13H,6,10-11H2,1H3
InChI_3D	1S/C19H18O/c1-14-7-2-3-9-16(14)13-17-11-6-10-15-8-4-5-12-18(15)19(17)20/h2-5,7-9,12-13H,6,10-11H2,1H3/b17-13+
AuxInfo	1/0/N:19,4,2,3,1,18,8,7,6,16,17,5,15,12,11,10,14,9,13,20/rA:38nCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14;s16s17;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:3.9567,-.5076,0;-3.2712,-.3488,0;3.9596,.4979,0;-3.8994,-1.1269,0;3.0837,-1.0052,0;-2.2824,-.4981,0;3.0895,1.006,0;-3.5351,-2.0637,0;2.2192,-.5026,0;-1.918,-1.4349,0;2.222,.5029,0;-2.5425,-2.2225,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.1801,-3.1545,0;1.6481,-2.1108,0;4.3887,-.7594,0;-3.4524,.1172,0;4.3936,.7462,0;-4.3935,-1.0501,0;3.0816,-1.5052,0;-1.97,-.1077,0;3.0902,1.506,0;-3.8492,-2.4528,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-1.7141,-2.9733,0;-2.6461,-3.3357,0;-1.9989,-3.6205,0;
Duplicates	CHEMBL104728
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104728.sdf