CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186460_p0 (2528314)

Formula C₁₉H₁₇FN₄O₂

MW 352.37

InChIKey LXMZHHHEQRGESL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 2.5277

PSA 71.25

MR 97.4158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.5667

PM7_Total_Energy_ev -4361.41379

PM7_Electronic_Energy_ev -30039.52987

PM7_Dipole_Debye 5.75846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 372.1

PM7_COSMO_Volue_cubic_ang 408.38

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.3077168674698796

OPENEYE_Name 1-[[4-[4-(4-fluorophenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)F

Canonical_SMILES OC(=O)C1CN(C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)F

InChI 1/C19H17FN4O2/c20-16-5-3-14(4-6-16)18-12-24(22-21-18)17-7-1-13(2-8-17)9-23-10-15(11-23)19(25)26/h1-8,12,15H,9-11H2,(H,25,26)/f/h25H

InChI_3D 1S/C19H17FN4O2/c20-16-5-3-14(4-6-16)18-12-24(22-21-18)17-7-1-13(2-8-17)9-23-10-15(11-23)19(25)26/h1-8,12,15H,9-11H2,(H,25,26)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,19,16,17,9,11,10,18,13,12,14,15,26,20,21,23,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(25,26)/F:3,4,1,2,7,8,5,6,19,16,17,9,11,10,18,13,12,14,15,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;s11;s14;d20;s9s12s21;s16s17s19;d15;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s25;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;;-.2823,-1.76,0;.8027,3.6012,0;.8058,1.5908,0;-1.4662,-3.3849,0;.3065,-.9518,0;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-2.055,-4.1932,0;.6231,-2.7252,0;-1.4786,-1.194,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4756,.1543,0;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;.3012,4.6004,0;1.3012,4.602,0;-1.2303,7.814,0;

Duplicates CHEMBL5186460_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.sdf

Formula	C₁₉H₁₇FN₄O₂
MW	352.37
InChIKey	LXMZHHHEQRGESL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	2.5277
PSA	71.25
MR	97.4158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.5667
PM7_Total_Energy_ev	-4361.41379
PM7_Electronic_Energy_ev	-30039.52987
PM7_Dipole_Debye	5.75846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	372.1
PM7_COSMO_Volue_cubic_ang	408.38
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.3077168674698796
OPENEYE_Name	1-[[4-[4-(4-fluorophenyl)triazol-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)CN4CC(C4)C(=O)O)F
Canonical_SMILES	OC(=O)C1CN(C1)Cc1ccc(cc1)n1nnc(c1)c1ccc(cc1)F
InChI	1/C19H17FN4O2/c20-16-5-3-14(4-6-16)18-12-24(22-21-18)17-7-1-13(2-8-17)9-23-10-15(11-23)19(25)26/h1-8,12,15H,9-11H2,(H,25,26)/f/h25H
InChI_3D	1S/C19H17FN4O2/c20-16-5-3-14(4-6-16)18-12-24(22-21-18)17-7-1-13(2-8-17)9-23-10-15(11-23)19(25)26/h1-8,12,15H,9-11H2,(H,25,26)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,19,16,17,9,11,10,18,13,12,14,15,26,20,21,23,22,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(25,26)/F:3,4,1,2,7,8,5,6,19,16,17,9,11,10,18,13,12,14,15,26,20,21,23,22,25,24/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s15s16s17;s11;s14;d20;s9s12s21;s16s17s19;d15;s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s25;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;;-.2823,-1.76,0;.8027,3.6012,0;.8058,1.5908,0;-1.4662,-3.3849,0;.3065,-.9518,0;.0893,7.7213,0;1.5056,6.3093,0;.0915,6.3072,0;.7975,7.0153,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7996,5.6012,0;.3466,8.6876,0;-.8762,7.461,0;-2.055,-4.1932,0;.6231,-2.7252,0;-1.4786,-1.194,0;2.1032,3.3563,0;-.4971,3.3523,0;2.1066,1.8518,0;-.4959,1.8478,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4756,.1543,0;1.8586,6.6634,0;1.8597,5.9563,0;-.2615,5.9531,0;-.2626,6.6602,0;1.1505,7.3694,0;.3012,4.6004,0;1.3012,4.602,0;-1.2303,7.814,0;
Duplicates	CHEMBL5186460_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p0.sdf