CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192013_m2_t0 (2534369)

Formula C₂₆H₁₉FN₃

MW 392.46

InChIKey HJNZFFGXMJOQMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.6

logP 6.3064

PSA 14.27

MR 119.84

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 243.15316

PM7_Total_Energy_ev -4465.93141

PM7_Electronic_Energy_ev -38007.47279

PM7_Dipole_Debye 7.54917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.394

PM7_LUMO_Energy_ev -4.478

PM7_COSMO_Area_square_ang 389.51

PM7_COSMO_Volue_cubic_ang 465.47

PM7_Electron_Affinity_ev 4.478

PM7_Ionization_Energy_ev 11.394

PM7_Energy_Gap_ev 6.916

PM7_Global_Hardness_ev 3.458

PM7_Global_Softness_ev 0.2891844997108155

PM7_Chemical_Potential_ev -7.936

PM7_Electronigativity_ev 7.936

PM7_Back_Donation_Energy_ev -0.8645

PM7_Electrophilicity_ev 9.106433776749567

OPENEYE_Name 16-[(4-fluorophenyl)methyl]-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4Cc6ccc(cc6)F)ccn3c2

Canonical_SMILES Fc1ccc(cc1)Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccccc1

InChI 1/C26H19FN3/c27-20-12-10-19(11-13-20)16-30-24-9-5-4-8-22(24)23-14-15-28-18-29(17-25(28)26(23)30)21-6-2-1-3-7-21/h1-15,17-18H,16H2/q+1

InChI_3D 1S/C26H19FN3/c27-20-12-10-19(11-13-20)16-30-24-9-5-4-8-22(24)23-14-15-28-18-29(17-25(28)26(23)30)21-6-2-1-3-7-21/h1-15,17-18H,16H2

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,9,7,8,12,13,24,25,26,14,15,18,21,20,16,17,19,22,23,30,27,29,28/E:(2,3)(6,7)(10,11)(12,13)/CRV:29+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;;d6;s16;s7d8;d9s16;d10s11;s12d13;d14;d17s22;s17;d24;s18;s15s22s25;s19s23s26;s14d15s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;4.4146,4.5967,0;3.2537,3.3073,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;5.1616,3.9241,0;4.0007,2.6347,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;3.4644,4.2849,0;2.0827,6.6177,0;0,2.0104,0;4.9585,2.9397,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;5.7016,2.2706,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;4.5179,5.0859,0;2.7779,3.1535,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6367,4.08,0;3.8953,2.146,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;2.3867,4.5825,0;3.0559,5.3256,0;

Duplicates CHEMBL5192013_m2_t0;CHEMBL5192013_m2_t1;CHEMBL5222391_t0;CHEMBL5222391_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.sdf

Formula	C₂₆H₁₉FN₃
MW	392.46
InChIKey	HJNZFFGXMJOQMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.6
logP	6.3064
PSA	14.27
MR	119.84
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	243.15316
PM7_Total_Energy_ev	-4465.93141
PM7_Electronic_Energy_ev	-38007.47279
PM7_Dipole_Debye	7.54917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.394
PM7_LUMO_Energy_ev	-4.478
PM7_COSMO_Area_square_ang	389.51
PM7_COSMO_Volue_cubic_ang	465.47
PM7_Electron_Affinity_ev	4.478
PM7_Ionization_Energy_ev	11.394
PM7_Energy_Gap_ev	6.916
PM7_Global_Hardness_ev	3.458
PM7_Global_Softness_ev	0.2891844997108155
PM7_Chemical_Potential_ev	-7.936
PM7_Electronigativity_ev	7.936
PM7_Back_Donation_Energy_ev	-0.8645
PM7_Electrophilicity_ev	9.106433776749567
OPENEYE_Name	16-[(4-fluorophenyl)methyl]-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4Cc6ccc(cc6)F)ccn3c2
Canonical_SMILES	Fc1ccc(cc1)Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccccc1
InChI	1/C26H19FN3/c27-20-12-10-19(11-13-20)16-30-24-9-5-4-8-22(24)23-14-15-28-18-29(17-25(28)26(23)30)21-6-2-1-3-7-21/h1-15,17-18H,16H2/q+1
InChI_3D	1S/C26H19FN3/c27-20-12-10-19(11-13-20)16-30-24-9-5-4-8-22(24)23-14-15-28-18-29(17-25(28)26(23)30)21-6-2-1-3-7-21/h1-15,17-18H,16H2
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,9,7,8,12,13,24,25,26,14,15,18,21,20,16,17,19,22,23,30,27,29,28/E:(2,3)(6,7)(10,11)(12,13)/CRV:29+1/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+FHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;;d6;s16;s7d8;d9s16;d10s11;s12d13;d14;d17s22;s17;d24;s18;s15s22s25;s19s23s26;s14d15s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s25;s26;s26;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;4.4146,4.5967,0;3.2537,3.3073,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;5.1616,3.9241,0;4.0007,2.6347,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;3.4644,4.2849,0;2.0827,6.6177,0;0,2.0104,0;4.9585,2.9397,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;5.7016,2.2706,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;4.5179,5.0859,0;2.7779,3.1535,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6367,4.08,0;3.8953,2.146,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;2.3867,4.5825,0;3.0559,5.3256,0;
Duplicates	CHEMBL5192013_m2_t0;CHEMBL5192013_m2_t1;CHEMBL5222391_t0;CHEMBL5222391_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192013_m2_t0.sdf