CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197921_t0 (2540824)

Formula C₁₈H₁₇F₃N₄O₂

MW 378.36

InChIKey XVYZEBZTGPUCFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 5.6439

PSA 79.51

MR 96.6452

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.69077

PM7_Total_Energy_ev -5169.20566

PM7_Electronic_Energy_ev -37143.50698

PM7_Dipole_Debye 6.53666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.251

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 373.04

PM7_COSMO_Volue_cubic_ang 423.71

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 8.251

PM7_Energy_Gap_ev 6.898

PM7_Global_Hardness_ev 3.449

PM7_Global_Softness_ev 0.2899391127863149

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -0.86225

PM7_Electrophilicity_ev 3.3428825746593214

OPENEYE_Name 1-isopropyl-~{N}-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)indazol-4-amine

SMILES c1ccc(c(c1)CNc2cc(cc3c2cnn3C(C)C)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccccc1CNc1cc(cc2c1cnn2C(C)C)C(F)(F)F

InChI 1/C18H17F3N4O2/c1-11(2)24-17-8-13(18(19,20)21)7-15(14(17)10-23-24)22-9-12-5-3-4-6-16(12)25(26)27/h3-8,10-11,22H,9H2,1-2H3

InChI_3D 1S/C18H18F3N4O2/c1-11(2)24-17-8-13(18(19,20)21)7-15(14(17)10-23-24)22-9-12-5-3-4-6-16(12)25(26)27/h3-8,10-11,22H,9H2,1-2H3,(H,26,27)

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,16,7,17,9,10,8,12,13,11,18,25,26,27,21,19,20,22,23,24/E:(1,2)(19,20,21)(26,27)/CRV:25.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+O-OFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d3;d5s6;s5d8;d6s8;d4s9;;;s9;s14s15;s10;d7;s11s17s19;s12s16;s13;s22;d22;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;3.9539,1.9588,0;2.0518,2.5769,0;.0011,-1.9974,0;3.0029,2.2678,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;.2509,-2.4306,0;-.2486,-1.5643,0;3.1574,2.7434,0;1.3003,-1.7481,0;

Duplicates CHEMBL5197921_t0;CHEMBL5197921_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.sdf

Formula	C₁₈H₁₇F₃N₄O₂
MW	378.36
InChIKey	XVYZEBZTGPUCFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	5.6439
PSA	79.51
MR	96.6452
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.69077
PM7_Total_Energy_ev	-5169.20566
PM7_Electronic_Energy_ev	-37143.50698
PM7_Dipole_Debye	6.53666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.251
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	373.04
PM7_COSMO_Volue_cubic_ang	423.71
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	8.251
PM7_Energy_Gap_ev	6.898
PM7_Global_Hardness_ev	3.449
PM7_Global_Softness_ev	0.2899391127863149
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-0.86225
PM7_Electrophilicity_ev	3.3428825746593214
OPENEYE_Name	1-isopropyl-~{N}-[(2-nitrophenyl)methyl]-6-(trifluoromethyl)indazol-4-amine
SMILES	c1ccc(c(c1)CNc2cc(cc3c2cnn3C(C)C)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccccc1CNc1cc(cc2c1cnn2C(C)C)C(F)(F)F
InChI	1/C18H17F3N4O2/c1-11(2)24-17-8-13(18(19,20)21)7-15(14(17)10-23-24)22-9-12-5-3-4-6-16(12)25(26)27/h3-8,10-11,22H,9H2,1-2H3
InChI_3D	1S/C18H18F3N4O2/c1-11(2)24-17-8-13(18(19,20)21)7-15(14(17)10-23-24)22-9-12-5-3-4-6-16(12)25(26)27/h3-8,10-11,22H,9H2,1-2H3,(H,26,27)
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,16,7,17,9,10,8,12,13,11,18,25,26,27,21,19,20,22,23,24/E:(1,2)(19,20,21)(26,27)/CRV:25.5/rA:44nCCCCCCCCCCCCCCCCCCNNNN+O-OFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d3;d5s6;s5d8;d6s8;d4s9;;;s9;s14s15;s10;d7;s11s17s19;s12s16;s13;s22;d22;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s21;/rC:-2.6003,-2.4908,0;-2.6067,-3.4908,0;-1.7339,-1.9913,0;-1.738,-3.9964,0;.868,1.5137,0;;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-.8628,-3.5021,0;3.9539,1.9588,0;2.0518,2.5769,0;.0011,-1.9974,0;3.0029,2.2678,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;.0015,-4.0051,0;-.002,-5.0051,0;.8693,-3.5082,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;-3.0324,-2.2392,0;-3.041,-3.7386,0;-1.7329,-1.4913,0;-1.7412,-4.4964,0;.868,2.0137,0;-.4327,-.2506,0;2.8483,-.7881,0;4.1084,2.4343,0;3.7994,1.4833,0;4.4294,1.8043,0;1.8973,2.1014,0;2.2063,3.0524,0;1.5763,2.7314,0;.2509,-2.4306,0;-.2486,-1.5643,0;3.1574,2.7434,0;1.3003,-1.7481,0;
Duplicates	CHEMBL5197921_t0;CHEMBL5197921_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197921_t0.sdf