CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199014_m2 (2541961)

Formula C₁₇H₁₃F₃N₃

MW 316.31

InChIKey DZGKWXZLBUYHRO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 3.8618

PSA 21.4

MR 82.926

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.76526

PM7_Total_Energy_ev -4211.00237

PM7_Electronic_Energy_ev -28028.54484

PM7_Dipole_Debye 10.10956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.828

PM7_LUMO_Energy_ev -5.801

PM7_COSMO_Area_square_ang 310.83

PM7_COSMO_Volue_cubic_ang 346.6

PM7_Electron_Affinity_ev 5.801

PM7_Ionization_Energy_ev 12.828

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -9.3145

PM7_Electronigativity_ev 9.3145

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 12.346650099615768

OPENEYE_Name 9,10-dimethyl-15-(trifluoromethyl)-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

SMILES c1cc2c3cc(c(n[n+]3c4cc(ccc4n2c1)C(F)(F)F)C)C

Canonical_SMILES Cc1cc2c3cccn3c3c([n+]2nc1C)cc(cc3)C(F)(F)F

InChI 1/C17H13F3N3/c1-10-8-15-13-4-3-7-22(13)14-6-5-12(17(18,19)20)9-16(14)23(15)21-11(10)2/h3-9H,1-2H3/q+1

InChI_3D 1S/C17H13F3N3/c1-10-8-15-13-4-3-7-22(13)14-6-5-12(17(18,19)20)9-16(14)23(15)21-11(10)2/h3-9H,1-2H3/q+1

AuxInfo 1/0/N:15,16,1,4,2,3,7,6,5,9,14,8,12,10,13,11,17,21,22,23,18,19,20/E:(18,19,20)/CRV:23+1/rA:36nCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHH/rB:;d2;s1;;;d1;s2d5;d6;s3;s5d10;d4;s6s12;s9;s9;s14;s8;d14;s7s10s12;s11d13s18;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:4.38,2.5278,0;.0016,1.0152,0;.88,1.516,0;4.38,1.5116,0;.8719,-.5045,0;4.367,-.5035,0;2.62,2.5278,0;;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;5.2386,-2.002,0;3.4996,-3.0124,0;-.8667,-.4989,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.3678,-1.3656,0;-1.3656,.3678,0;-1.7333,-.9978,0;4.7336,2.8814,0;-.4305,1.2667,0;.8827,2.016,0;4.813,1.2616,0;.8708,-1.0045,0;4.7993,-.2523,0;2.2658,2.8807,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;

Duplicates CHEMBL5199014_m2;CHEMBL5222268

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.sdf

Formula	C₁₇H₁₃F₃N₃
MW	316.31
InChIKey	DZGKWXZLBUYHRO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	3.8618
PSA	21.4
MR	82.926
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.76526
PM7_Total_Energy_ev	-4211.00237
PM7_Electronic_Energy_ev	-28028.54484
PM7_Dipole_Debye	10.10956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.828
PM7_LUMO_Energy_ev	-5.801
PM7_COSMO_Area_square_ang	310.83
PM7_COSMO_Volue_cubic_ang	346.6
PM7_Electron_Affinity_ev	5.801
PM7_Ionization_Energy_ev	12.828
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-9.3145
PM7_Electronigativity_ev	9.3145
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	12.346650099615768
OPENEYE_Name	9,10-dimethyl-15-(trifluoromethyl)-2,11-diaza-12-azoniatetracyclo[11.4.0.0^{2,6}.0^{7,12}]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILES	c1cc2c3cc(c(n[n+]3c4cc(ccc4n2c1)C(F)(F)F)C)C
Canonical_SMILES	Cc1cc2c3cccn3c3c([n+]2nc1C)cc(cc3)C(F)(F)F
InChI	1/C17H13F3N3/c1-10-8-15-13-4-3-7-22(13)14-6-5-12(17(18,19)20)9-16(14)23(15)21-11(10)2/h3-9H,1-2H3/q+1
InChI_3D	1S/C17H13F3N3/c1-10-8-15-13-4-3-7-22(13)14-6-5-12(17(18,19)20)9-16(14)23(15)21-11(10)2/h3-9H,1-2H3/q+1
AuxInfo	1/0/N:15,16,1,4,2,3,7,6,5,9,14,8,12,10,13,11,17,21,22,23,18,19,20/E:(18,19,20)/CRV:23+1/rA:36nCCCCCCCCCCCCCCCCCNNN+FFFHHHHHHHHHHHHH/rB:;d2;s1;;;d1;s2d5;d6;s3;s5d10;d4;s6s12;s9;s9;s14;s8;d14;s7s10s12;s11d13s18;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:4.38,2.5278,0;.0016,1.0152,0;.88,1.516,0;4.38,1.5116,0;.8719,-.5045,0;4.367,-.5035,0;2.62,2.5278,0;;4.3708,-1.505,0;1.751,1.0068,0;1.7445,-.0045,0;3.5,1.0035,0;3.5001,-.0049,0;3.4983,-2.0124,0;5.2386,-2.002,0;3.4996,-3.0124,0;-.8667,-.4989,0;2.628,-1.5092,0;2.6236,1.5132,0;2.6286,-.506,0;-.3678,-1.3656,0;-1.3656,.3678,0;-1.7333,-.9978,0;4.7336,2.8814,0;-.4305,1.2667,0;.8827,2.016,0;4.813,1.2616,0;.8708,-1.0045,0;4.7993,-.2523,0;2.2658,2.8807,0;5.4871,-1.5681,0;4.9901,-2.4359,0;5.6724,-2.2505,0;3.9996,-3.0118,0;2.9996,-3.013,0;3.5002,-3.5124,0;
Duplicates	CHEMBL5199014_m2;CHEMBL5222268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199014_m2.sdf