CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189789_m2_t0 (2531912)

Formula C₂₁H₁₅F₃N₃

MW 366.37

InChIKey SUSHGHMDUHCROF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

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 5.68

logP 5.6748

PSA 14.27

MR 100.397

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.54338

PM7_Total_Energy_ev -4729.93086

PM7_Electronic_Energy_ev -33102.95968

PM7_Dipole_Debye 6.13177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.509

PM7_LUMO_Energy_ev -4.885

PM7_COSMO_Area_square_ang 360.07

PM7_COSMO_Volue_cubic_ang 406.05

PM7_Electron_Affinity_ev 4.885

PM7_Ionization_Energy_ev 11.509

PM7_Energy_Gap_ev 6.624

PM7_Global_Hardness_ev 3.312

PM7_Global_Softness_ev 0.30193236714975846

PM7_Chemical_Potential_ev -8.197

PM7_Electronigativity_ev 8.197

PM7_Back_Donation_Energy_ev -0.828

PM7_Electrophilicity_ev 10.143540006038647

OPENEYE_Name 16-methyl-4-[4-(trifluoromethyl)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 c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5)C(F)(F)F

Canonical_SMILES Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccc(cc1)C(F)(F)F

InChI 1/C21H15F3N3/c1-25-18-5-3-2-4-16(18)17-10-11-26-13-27(12-19(26)20(17)25)15-8-6-14(7-9-15)21(22,23)24/h2-13H,1H3/q+1

InChI_3D 1S/C21H15F3N3/c1-25-18-5-3-2-4-16(18)17-10-11-26-13-27(12-19(26)20(17)25)15-8-6-14(7-9-15)21(22,23)24/h2-13H,1H3

AuxInfo 1/0/N:20,1,2,3,6,4,5,7,8,18,19,9,10,13,15,11,12,14,16,17,21,25,26,27,23,22,24/E:(6,7)(8,9)(22,23,24)/CRV:27+1/rA:42nCCCCCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s11;s4d5;d6s11;s7d8;d9;d12s16;s12;d18;;s13;s10s16s19;s14s17s20;s9d10s15;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;/rC:1.8736,8.6067,0;2.7872,8.2,0;1.0646,8.019,0;-.8675,.4975,0;.8675,.4975,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;;2.0827,6.6177,0;0,2.0104,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;0,-1,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.8214,9.104,0;3.1917,8.4939,0;.6078,8.2223,0;-1.3001,.2469,0;1.3001,.2469,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;3.0559,5.3256,0;2.3867,4.5825,0;3.0929,4.6195,0;

Duplicates CHEMBL5189789_m2_t0;CHEMBL5189789_m2_t1;CHEMBL5221777_t0;CHEMBL5221777_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.sdf

Formula	C₂₁H₁₅F₃N₃
MW	366.37
InChIKey	SUSHGHMDUHCROF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
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	5.68
logP	5.6748
PSA	14.27
MR	100.397
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.54338
PM7_Total_Energy_ev	-4729.93086
PM7_Electronic_Energy_ev	-33102.95968
PM7_Dipole_Debye	6.13177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.509
PM7_LUMO_Energy_ev	-4.885
PM7_COSMO_Area_square_ang	360.07
PM7_COSMO_Volue_cubic_ang	406.05
PM7_Electron_Affinity_ev	4.885
PM7_Ionization_Energy_ev	11.509
PM7_Energy_Gap_ev	6.624
PM7_Global_Hardness_ev	3.312
PM7_Global_Softness_ev	0.30193236714975846
PM7_Chemical_Potential_ev	-8.197
PM7_Electronigativity_ev	8.197
PM7_Back_Donation_Energy_ev	-0.828
PM7_Electrophilicity_ev	10.143540006038647
OPENEYE_Name	16-methyl-4-[4-(trifluoromethyl)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	c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccc(cc1)C(F)(F)F
InChI	1/C21H15F3N3/c1-25-18-5-3-2-4-16(18)17-10-11-26-13-27(12-19(26)20(17)25)15-8-6-14(7-9-15)21(22,23)24/h2-13H,1H3/q+1
InChI_3D	1S/C21H15F3N3/c1-25-18-5-3-2-4-16(18)17-10-11-26-13-27(12-19(26)20(17)25)15-8-6-14(7-9-15)21(22,23)24/h2-13H,1H3
AuxInfo	1/0/N:20,1,2,3,6,4,5,7,8,18,19,9,10,13,15,11,12,14,16,17,21,25,26,27,23,22,24/E:(6,7)(8,9)(22,23,24)/CRV:27+1/rA:42nCCCCCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;d3;s11;s4d5;d6s11;s7d8;d9;d12s16;s12;d18;;s13;s10s16s19;s14s17s20;s9d10s15;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;/rC:1.8736,8.6067,0;2.7872,8.2,0;1.0646,8.019,0;-.8675,.4975,0;.8675,.4975,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;;2.0827,6.6177,0;0,2.0104,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;2.7213,4.954,0;0,-1,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.8214,9.104,0;3.1917,8.4939,0;.6078,8.2223,0;-1.3001,.2469,0;1.3001,.2469,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;3.0559,5.3256,0;2.3867,4.5825,0;3.0929,4.6195,0;
Duplicates	CHEMBL5189789_m2_t0;CHEMBL5189789_m2_t1;CHEMBL5221777_t0;CHEMBL5221777_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189789_m2_t0.sdf