CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177870 (94114)

Formula C₂₃H₁₄F₂NO₂

MW 374.37

InChIKey PHEZJEYUWHETKO-RFUMIOJONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.8536

PSA 50.19

MR 104.456

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.48354

PM7_Total_Energy_ev -4723.32136

PM7_Electronic_Energy_ev -33657.2556

PM7_Dipole_Debye 21.23883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.406

PM7_LUMO_Energy_ev 1.131

PM7_COSMO_Area_square_ang 370.68

PM7_COSMO_Volue_cubic_ang 418.3

PM7_Electron_Affinity_ev -1.131

PM7_Ionization_Energy_ev 5.406

PM7_Energy_Gap_ev 6.537

PM7_Global_Hardness_ev 3.2685

PM7_Global_Softness_ev 0.30595074193054916

PM7_Chemical_Potential_ev -2.1375

PM7_Electronigativity_ev 2.1375

PM7_Back_Donation_Energy_ev -0.817125

PM7_Electrophilicity_ev 0.6989301284993116

OPENEYE_Name 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)[O-])C)F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C

InChI 1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/p-1/fC23H14F2NO2/q-1

InChI_3D 1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)

AuxInfo 1/1/N:23,1,2,3,9,4,5,6,7,10,8,11,17,13,14,19,15,12,20,18,16,21,22,27,28,24,25,26/E:(6,7)(8,9)(27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNO-OFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d8;;s11;s4d5;s6d7;d3s13;d12;s16;s8s12;s10d11;d9s15;s14d17;s16;s17;d18s21;s22;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;/rC:8.4911,4.8602,0;9.3575,4.3606,0;7.6225,4.3648,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;9.3551,3.3554,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;6.7514,2.8642,0;5.005,1.8683,0;7.6201,3.3596,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;;8.4864,2.8498,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.9911,-.8908,0;2.6125,1.5125,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.8653,-.5013,0;8.484,1.8498,0;8.4923,5.3602,0;9.7907,4.6102,0;7.1904,4.6164,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;9.7882,3.1057,0;-.4338,1.2576,0;.8712,-.9993,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;

Duplicates ChEBI177870;ChEBI177871_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.sdf

Formula	C₂₃H₁₄F₂NO₂
MW	374.37
InChIKey	PHEZJEYUWHETKO-RFUMIOJONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.8536
PSA	50.19
MR	104.456
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.48354
PM7_Total_Energy_ev	-4723.32136
PM7_Electronic_Energy_ev	-33657.2556
PM7_Dipole_Debye	21.23883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.406
PM7_LUMO_Energy_ev	1.131
PM7_COSMO_Area_square_ang	370.68
PM7_COSMO_Volue_cubic_ang	418.3
PM7_Electron_Affinity_ev	-1.131
PM7_Ionization_Energy_ev	5.406
PM7_Energy_Gap_ev	6.537
PM7_Global_Hardness_ev	3.2685
PM7_Global_Softness_ev	0.30595074193054916
PM7_Chemical_Potential_ev	-2.1375
PM7_Electronigativity_ev	2.1375
PM7_Back_Donation_Energy_ev	-0.817125
PM7_Electrophilicity_ev	0.6989301284993116
OPENEYE_Name	6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-quinoline-4-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)[O-])C)F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C
InChI	1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)/p-1/fC23H14F2NO2/q-1
InChI_3D	1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
AuxInfo	1/1/N:23,1,2,3,9,4,5,6,7,10,8,11,17,13,14,19,15,12,20,18,16,21,22,27,28,24,25,26/E:(6,7)(8,9)(27,28)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNO-OFFHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s2;d8;;s11;s4d5;s6d7;d3s13;d12;s16;s8s12;s10d11;d9s15;s14d17;s16;s17;d18s21;s22;d22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;/rC:8.4911,4.8602,0;9.3575,4.3606,0;7.6225,4.3648,0;6.749,1.8642,0;5.8895,3.3713,0;5.8758,1.3662,0;5.0163,2.8734,0;.8707,1.5185,0;9.3551,3.3554,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;6.7514,2.8642,0;5.005,1.8683,0;7.6201,3.3596,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7414,1.0089,0;;8.4864,2.8498,0;3.4848,1.0014,0;2.5983,-1.5053,0;4.9911,-.8908,0;2.6125,1.5125,0;3.4615,-2.0101,0;1.7295,-2.0004,0;-.8653,-.5013,0;8.484,1.8498,0;8.4923,5.3602,0;9.7907,4.6102,0;7.1904,4.6164,0;7.181,1.6125,0;5.8929,3.8713,0;5.8746,.8662,0;4.5854,3.127,0;.8707,2.0185,0;9.7882,3.1057,0;-.4338,1.2576,0;.8712,-.9993,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4227,-1.1432,0;
Duplicates	ChEBI177870;ChEBI177871_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177870.sdf