CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193080_s0_t0 (2535540)

Formula C₁₆H₁₅FN₂O₂

MW 286.31

InChIKey XLFJASCUNQHKNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 2.743

PSA 53.85

MR 85.5957

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.9253

PM7_Total_Energy_ev -3594.50762

PM7_Electronic_Energy_ev -23194.76704

PM7_Dipole_Debye 1.79586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 307.78

PM7_COSMO_Volue_cubic_ang 332.56

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.585475221399976

OPENEYE_Name 5-fluoro-2-[(5~{S})-5-(4-methoxyphenyl)-4,5-dihydro-1~{H}-pyrazol-3-yl]phenol

SMILES c1cc(cc(c1C2=NNC(C2)c3ccc(cc3)OC)O)F

Canonical_SMILES COc1ccc(cc1)[C@H]1NN=C(C1)c1ccc(cc1O)F

InChI 1/C16H15FN2O2/c1-21-12-5-2-10(3-6-12)14-9-15(19-18-14)13-7-4-11(17)8-16(13)20/h2-8,14,18,20H,9H2,1H3

InChI_3D 1S/C16H15FN2O2/c1-21-12-5-2-10(3-6-12)14-9-15(19-18-14)13-7-4-11(17)8-16(13)20/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,2,3,6,4,5,1,7,14,9,12,10,8,15,13,11,21,18,17,19,20/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7d8;s6d7;s8;s13;s9s14;;d13;s15s17;s11;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s18;s19;/rC:2.5827,-.7035,0;-2.0079,-.7538,0;-2.7126,.8316,0;-2.9264,-1.1621,0;-3.6312,.4233,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-1.9056,.241,0;-3.7427,-.5756,0;1.1778,-1.7216,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-4.7616,-1.9763,0;1.3133,.9518,0;.5008,1.5426,0;.183,-1.8235,0;-4.6565,-.9818,0;3.3548,-3.2473,0;2.7859,-.2467,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-2.9775,-1.6595,0;-4.0346,.7186,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.2644,-2.0288,0;-5.2589,-1.9237,0;-4.8142,-2.4735,0;.5,2.0426,0;-.0216,-2.2797,0;

Duplicates CHEMBL5193080_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.sdf

Formula	C₁₆H₁₅FN₂O₂
MW	286.31
InChIKey	XLFJASCUNQHKNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	2.743
PSA	53.85
MR	85.5957
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.9253
PM7_Total_Energy_ev	-3594.50762
PM7_Electronic_Energy_ev	-23194.76704
PM7_Dipole_Debye	1.79586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	307.78
PM7_COSMO_Volue_cubic_ang	332.56
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.585475221399976
OPENEYE_Name	5-fluoro-2-[(5~{S})-5-(4-methoxyphenyl)-4,5-dihydro-1~{H}-pyrazol-3-yl]phenol
SMILES	c1cc(cc(c1C2=NNC(C2)c3ccc(cc3)OC)O)F
Canonical_SMILES	COc1ccc(cc1)[C@H]1NN=C(C1)c1ccc(cc1O)F
InChI	1/C16H15FN2O2/c1-21-12-5-2-10(3-6-12)14-9-15(19-18-14)13-7-4-11(17)8-16(13)20/h2-8,14,18,20H,9H2,1H3
InChI_3D	1S/C16H15FN2O2/c1-21-12-5-2-10(3-6-12)14-9-15(19-18-14)13-7-4-11(17)8-16(13)20/h2-8,14,18,20H,9H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,2,3,6,4,5,1,7,14,9,12,10,8,15,13,11,21,18,17,19,20/E:(2,3)(5,6)/rA:36cCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7d8;s6d7;s8;s13;s9s14;;d13;s15s17;s11;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s18;s19;/rC:2.5827,-.7035,0;-2.0079,-.7538,0;-2.7126,.8316,0;-2.9264,-1.1621,0;-3.6312,.4233,0;3.1725,-1.5174,0;1.7677,-2.5356,0;1.5883,-.8097,0;-1.9056,.241,0;-3.7427,-.5756,0;1.1778,-1.7216,0;2.768,-2.4376,0;1.0015,0,0;;-.3065,.9518,0;-4.7616,-1.9763,0;1.3133,.9518,0;.5008,1.5426,0;.183,-1.8235,0;-4.6565,-.9818,0;3.3548,-3.2473,0;2.7859,-.2467,0;-1.6031,-1.0474,0;-2.6593,1.3288,0;-2.9775,-1.6595,0;-4.0346,.7186,0;3.6697,-1.4643,0;1.5624,-2.9915,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;-4.2644,-2.0288,0;-5.2589,-1.9237,0;-4.8142,-2.4735,0;.5,2.0426,0;-.0216,-2.2797,0;
Duplicates	CHEMBL5193080_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193080_s0_t0.sdf