CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105195 (5391)

Formula C₁₈H₁₆O

MW 248.32

InChIKey UHHJFSUUJFXUPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

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 4.13

logP 4.2075

PSA 17.07

MR 78.8735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.08765

PM7_Total_Energy_ev -2721.83762

PM7_Electronic_Energy_ev -18965.72042

PM7_Dipole_Debye 3.46619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 280.98

PM7_COSMO_Volue_cubic_ang 316.31

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 8.885

PM7_Global_Hardness_ev 4.4425

PM7_Global_Softness_ev 0.22509848058525606

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.110625

PM7_Electrophilicity_ev 2.899347242543613

OPENEYE_Name (2~{E})-2-(o-tolylmethylene)tetralin-1-one

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)CC2

Canonical_SMILES Cc1ccccc1/C=C/1CCc2c(C1=O)cccc2

InChI 1/C18H16O/c1-13-6-2-3-8-15(13)12-16-11-10-14-7-4-5-9-17(14)18(16)19/h2-9,12H,10-11H2,1H3

InChI_3D 1S/C18H16O/c1-13-6-2-3-8-15(13)12-16-11-10-14-7-4-5-9-17(14)18(16)19/h2-9,12H,10-11H2,1H3/b16-12+

AuxInfo 1/0/N:18,4,2,3,1,8,7,6,5,16,17,15,12,11,10,14,9,13,19/rA:35nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;6.7197,1.8821,0;0,1.0057,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7282,-1.1283,0;2.6037,-1.4989,0;-.4327,-.2506,0;6.7182,2.3821,0;-.4337,1.2544,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.2282,-1.1269,0;6.2282,-1.1297,0;6.7296,-1.6283,0;

Duplicates CHEMBL105195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.sdf

Formula	C₁₈H₁₆O
MW	248.32
InChIKey	UHHJFSUUJFXUPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
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	4.13
logP	4.2075
PSA	17.07
MR	78.8735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.08765
PM7_Total_Energy_ev	-2721.83762
PM7_Electronic_Energy_ev	-18965.72042
PM7_Dipole_Debye	3.46619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	280.98
PM7_COSMO_Volue_cubic_ang	316.31
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	8.885
PM7_Global_Hardness_ev	4.4425
PM7_Global_Softness_ev	0.22509848058525606
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.110625
PM7_Electrophilicity_ev	2.899347242543613
OPENEYE_Name	(2~{E})-2-(o-tolylmethylene)tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3C)CC2
Canonical_SMILES	Cc1ccccc1/C=C/1CCc2c(C1=O)cccc2
InChI	1/C18H16O/c1-13-6-2-3-8-15(13)12-16-11-10-14-7-4-5-9-17(14)18(16)19/h2-9,12H,10-11H2,1H3
InChI_3D	1S/C18H16O/c1-13-6-2-3-8-15(13)12-16-11-10-14-7-4-5-9-17(14)18(16)19/h2-9,12H,10-11H2,1H3/b16-12+
AuxInfo	1/0/N:18,4,2,3,1,8,7,6,5,16,17,15,12,11,10,14,9,13,19/rA:35nCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;s12;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;6.7197,1.8821,0;0,1.0057,0;7.5886,1.387,0;.8679,-.4978,0;5.8536,1.3821,0;.8679,1.5135,0;7.5914,.3818,0;1.7371,0,0;5.8564,.3769,0;1.7358,1.0057,0;6.7253,-.1283,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;2.6012,1.5124,0;3.4735,1.0079,0;6.7282,-1.1283,0;2.6037,-1.4989,0;-.4327,-.2506,0;6.7182,2.3821,0;-.4337,1.2544,0;8.0205,1.6389,0;.8677,-.9978,0;5.4202,1.6315,0;.8679,2.0135,0;8.0259,.1343,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;7.2282,-1.1269,0;6.2282,-1.1297,0;6.7296,-1.6283,0;
Duplicates	CHEMBL105195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105195.sdf