CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104440 (4615)

Formula C₁₇H₁₃FO

MW 252.29

InChIKey SIVGEYSWRBQHKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

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 3.96

logP 4.0382

PSA 17.07

MR 73.8655

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.31207

PM7_Total_Energy_ev -3023.8798

PM7_Electronic_Energy_ev -19336.88914

PM7_Dipole_Debye 3.26944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 271.43

PM7_COSMO_Volue_cubic_ang 299.53

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 3.0107717973018175

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

SMILES c1ccc2c(c1)C(=O)C(=Cc3ccccc3F)CC2

Canonical_SMILES Fc1ccccc1/C=C/1CCc2c(C1=O)cccc2

InChI 1/C17H13FO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2

InChI_3D 1S/C17H13FO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2/b14-11+

AuxInfo 1/0/N:3,2,1,4,7,6,5,8,16,17,15,11,10,14,9,12,13,19,18/rA:32nCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;/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;2.6037,-1.4989,0;6.7282,-1.1283,0;-.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;

Duplicates CHEMBL104440

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.sdf

Formula	C₁₇H₁₃FO
MW	252.29
InChIKey	SIVGEYSWRBQHKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
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	3.96
logP	4.0382
PSA	17.07
MR	73.8655
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.31207
PM7_Total_Energy_ev	-3023.8798
PM7_Electronic_Energy_ev	-19336.88914
PM7_Dipole_Debye	3.26944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	271.43
PM7_COSMO_Volue_cubic_ang	299.53
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	3.0107717973018175
OPENEYE_Name	(2~{E})-2-[(2-fluorophenyl)methylene]tetralin-1-one
SMILES	c1ccc2c(c1)C(=O)C(=Cc3ccccc3F)CC2
Canonical_SMILES	Fc1ccccc1/C=C/1CCc2c(C1=O)cccc2
InChI	1/C17H13FO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2
InChI_3D	1S/C17H13FO/c18-16-8-4-2-6-13(16)11-14-10-9-12-5-1-3-7-15(12)17(14)19/h1-8,11H,9-10H2/b14-11+
AuxInfo	1/0/N:3,2,1,4,7,6,5,8,16,17,15,11,10,14,9,12,13,19,18/rA:32nCCCCCCCCCCCCCCCCCOFHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s13;s10w14;s11;s14s16;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;/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;2.6037,-1.4989,0;6.7282,-1.1283,0;-.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;
Duplicates	CHEMBL104440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104440.sdf