CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186460_p7 (2528315)

Formula C₁₉H₁₇FN₄O₂

MW 352.37

InChIKey LXMZHHHEQRGESL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

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 0.12

logP 2.7419

PSA 72.45

MR 98.3785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.19733

PM7_Total_Energy_ev -4359.94631

PM7_Electronic_Energy_ev -30448.91278

PM7_Dipole_Debye 15.79017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -2.051

PM7_COSMO_Area_square_ang 365.03

PM7_COSMO_Volue_cubic_ang 405.17

PM7_Electron_Affinity_ev 2.051

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 6.435

PM7_Global_Hardness_ev 3.2175

PM7_Global_Softness_ev 0.3108003108003108

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -0.804375

PM7_Electrophilicity_ev 4.313456449106449

OPENEYE_Name 1-[[4-[4-(4-fluorophenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])F

Canonical_SMILES OC(=O)[C@@H]1C[N@@H+](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/h23H

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)/p+1

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:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNN+OO-FHHHHHHHHHHHHHHHHH/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;s23;/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;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-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;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;

Duplicates CHEMBL5186460_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.sdf

Formula	C₁₉H₁₇FN₄O₂
MW	352.37
InChIKey	LXMZHHHEQRGESL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
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	0.12
logP	2.7419
PSA	72.45
MR	98.3785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.19733
PM7_Total_Energy_ev	-4359.94631
PM7_Electronic_Energy_ev	-30448.91278
PM7_Dipole_Debye	15.79017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-2.051
PM7_COSMO_Area_square_ang	365.03
PM7_COSMO_Volue_cubic_ang	405.17
PM7_Electron_Affinity_ev	2.051
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	6.435
PM7_Global_Hardness_ev	3.2175
PM7_Global_Softness_ev	0.3108003108003108
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-0.804375
PM7_Electrophilicity_ev	4.313456449106449
OPENEYE_Name	1-[[4-[4-(4-fluorophenyl)triazol-1-yl]phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)C[NH+]4CC(C4)C(=O)[O-])F
Canonical_SMILES	OC(=O)[C@@H]1C[N@@H+](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/h23H
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)/p+1
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:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNN+OO-FHHHHHHHHHHHHHHHHH/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;s23;/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;1.7953,8.3526,0;1.7984,6.3527,0;.797,7.3511,0;1.7969,7.3526,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.7985,6.3512,0;2.6606,8.854,0;.9286,8.8513,0;-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;2.2984,6.3535,0;1.7992,5.8527,0;.297,7.3503,0;.7962,7.8511,0;2.2969,7.3534,0;.3012,4.6004,0;1.3012,4.602,0;.2985,6.3504,0;
Duplicates	CHEMBL5186460_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186460_p7.sdf