CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194420 (2537029)

Formula C₁₇H₁₃FO₂

MW 268.29

InChIKey WCHGIWCMDZQOKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 3.08

logP 3.7438

PSA 37.3

MR 75.8885

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.55949

PM7_Total_Energy_ev -3319.25152

PM7_Electronic_Energy_ev -21247.67811

PM7_Dipole_Debye 3.21458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 280.73

PM7_COSMO_Volue_cubic_ang 310.6

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.0327056074766356

OPENEYE_Name (2~{E})-2-[(2-fluorophenyl)methylene]-7-hydroxy-tetralin-1-one

SMILES c1ccc(c(c1)C=C2C(=O)c3cc(ccc3CC2)O)F

Canonical_SMILES Oc1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)/CC2

InChI 1/C17H13FO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-7-8-14(19)10-15(11)17(13)20/h1-4,7-10,19H,5-6H2

InChI_3D 1S/C17H13FO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-7-8-14(19)10-15(11)17(13)20/h1-4,7-10,19H,5-6H2/b13-9+

AuxInfo 1/0/N:1,2,3,6,16,17,4,5,15,7,10,9,14,11,8,12,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d8;s5d7;d6s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;5.8536,1.3821,0;.8679,1.5135,0;0,1.0057,0;7.5914,.3818,0;.8679,-.4978,0;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;2.6037,-1.4989,0;-.8653,-.5012,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;5.4202,1.6315,0;.8679,2.0135,0;-.4337,1.2544,0;8.0259,.1343,0;.8677,-.9978,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;

Duplicates CHEMBL5194420

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.sdf

Formula	C₁₇H₁₃FO₂
MW	268.29
InChIKey	WCHGIWCMDZQOKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	3.08
logP	3.7438
PSA	37.3
MR	75.8885
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.55949
PM7_Total_Energy_ev	-3319.25152
PM7_Electronic_Energy_ev	-21247.67811
PM7_Dipole_Debye	3.21458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	280.73
PM7_COSMO_Volue_cubic_ang	310.6
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.0327056074766356
OPENEYE_Name	(2~{E})-2-[(2-fluorophenyl)methylene]-7-hydroxy-tetralin-1-one
SMILES	c1ccc(c(c1)C=C2C(=O)c3cc(ccc3CC2)O)F
Canonical_SMILES	Oc1ccc2c(c1)C(=O)/C(=C/c1ccccc1F)/CC2
InChI	1/C17H13FO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-7-8-14(19)10-15(11)17(13)20/h1-4,7-10,19H,5-6H2
InChI_3D	1S/C17H13FO2/c18-16-4-2-1-3-12(16)9-13-6-5-11-7-8-14(19)10-15(11)17(13)20/h1-4,7-10,19H,5-6H2/b13-9+
AuxInfo	1/0/N:1,2,3,6,16,17,4,5,15,7,10,9,14,11,8,12,13,20,19,18/rA:33nCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s7;d3;s4d8;s5d7;d6s9;s8;s13;s9w14;s10;s14s16;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s19;/rC:6.7197,1.8821,0;7.5886,1.387,0;5.8536,1.3821,0;.8679,1.5135,0;0,1.0057,0;7.5914,.3818,0;.8679,-.4978,0;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;2.6037,-1.4989,0;-.8653,-.5012,0;6.7282,-1.1283,0;6.7182,2.3821,0;8.0205,1.6389,0;5.4202,1.6315,0;.8679,2.0135,0;-.4337,1.2544,0;8.0259,.1343,0;.8677,-.9978,0;4.3407,-.9979,0;2.2783,1.8942,0;2.922,1.8959,0;3.6445,1.4777,0;3.966,.9214,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5194420
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194420.sdf