CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197248 (2540110)

Formula C₁₉H₁₄F₂O₂

MW 312.32

InChIKey XODGUDAAFSQNIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.0311

PSA 26.3

MR 84.46

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.07561

PM7_Total_Energy_ev -4043.11839

PM7_Electronic_Energy_ev -25810.17077

PM7_Dipole_Debye 4.16053

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 325.52

PM7_COSMO_Volue_cubic_ang 361.04

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.5165

PM7_Electronigativity_ev 5.5165

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 3.326240272160892

OPENEYE_Name (3~{E},5~{E})-3,5-bis[(3-fluorophenyl)methylene]tetrahydropyran-4-one

SMILES c1cc(cc(c1)F)C=C2C(=O)C(=Cc3cccc(c3)F)COC2

Canonical_SMILES Fc1cccc(c1)/C=C/1COC/C(=Cc2cccc(c2)F)/C1=O

InChI 1/C19H14F2O2/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2

InChI_3D 1S/C19H14F2O2/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+

AuxInfo 1/0/N:1,2,3,4,5,6,16,17,7,8,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.9846,.864,0;4.9846,.864,0;-4.1157,.369,0;4.1157,.369,0;-4.9875,1.8692,0;4.9875,1.8692,0;-3.2525,1.8742,0;3.2525,1.8742,0;-3.2496,.869,0;3.2496,.869,0;-4.1215,2.3794,0;4.1215,2.3794,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-4.1244,3.3794,0;4.1244,3.3794,0;-5.4165,.6121,0;5.4165,.6121,0;-4.1142,-.131,0;4.1142,-.131,0;-5.422,2.1167,0;5.422,2.1167,0;-2.8195,2.1242,0;2.8195,2.1242,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates CHEMBL5197248

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.sdf

Formula	C₁₉H₁₄F₂O₂
MW	312.32
InChIKey	XODGUDAAFSQNIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.0311
PSA	26.3
MR	84.46
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.07561
PM7_Total_Energy_ev	-4043.11839
PM7_Electronic_Energy_ev	-25810.17077
PM7_Dipole_Debye	4.16053
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	325.52
PM7_COSMO_Volue_cubic_ang	361.04
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.5165
PM7_Electronigativity_ev	5.5165
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	3.326240272160892
OPENEYE_Name	(3~{E},5~{E})-3,5-bis[(3-fluorophenyl)methylene]tetrahydropyran-4-one
SMILES	c1cc(cc(c1)F)C=C2C(=O)C(=Cc3cccc(c3)F)COC2
Canonical_SMILES	Fc1cccc(c1)/C=C/1COC/C(=Cc2cccc(c2)F)/C1=O
InChI	1/C19H14F2O2/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2
InChI_3D	1S/C19H14F2O2/c20-17-5-1-3-13(9-17)7-15-11-23-12-16(19(15)22)8-14-4-2-6-18(21)10-14/h1-10H,11-12H2/b15-7+,16-8+
AuxInfo	1/0/N:1,2,3,4,5,6,16,17,7,8,18,19,9,10,14,15,11,12,13,22,23,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:37nCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;s13;s13;s9w14;s10w15;s14;s15;d13;s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s18;s19;s19;/rC:-4.9846,.864,0;4.9846,.864,0;-4.1157,.369,0;4.1157,.369,0;-4.9875,1.8692,0;4.9875,1.8692,0;-3.2525,1.8742,0;3.2525,1.8742,0;-3.2496,.869,0;3.2496,.869,0;-4.1215,2.3794,0;4.1215,2.3794,0;;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;-4.1244,3.3794,0;4.1244,3.3794,0;-5.4165,.6121,0;5.4165,.6121,0;-4.1142,-.131,0;4.1142,-.131,0;-5.422,2.1167,0;5.422,2.1167,0;-2.8195,2.1242,0;2.8195,2.1242,0;-1.7321,-.5038,0;1.7321,-.5038,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	CHEMBL5197248
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197248.sdf