CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194264 (2536864)

Formula C₁₅H₁₁ClF₃N₃O

MW 341.72

InChIKey QRIJLSSABIPXPM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.6258

PSA 60.94

MR 81.9214

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.15214

PM7_Total_Energy_ev -4508.20905

PM7_Electronic_Energy_ev -28117.60872

PM7_Dipole_Debye 4.57362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.412

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 324.9

PM7_COSMO_Volue_cubic_ang 355.64

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.412

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.846925208581645

OPENEYE_Name 3-chloro-4-[[[6-(trifluoromethyl)-1~{H}-indazol-4-yl]amino]methyl]phenol

SMILES c1cc(cc(c1CNc2cc(cc3c2cn[nH]3)C(F)(F)F)Cl)O

Canonical_SMILES Oc1ccc(c(c1)Cl)CNc1cc(cc2c1cn[nH]2)C(F)(F)F

InChI 1/C15H11ClF3N3O/c16-12-5-10(23)2-1-8(12)6-20-13-3-9(15(17,18)19)4-14-11(13)7-21-22-14/h1-5,7,20,23H,6H2,(H,21,22)/f/h22H

InChI_3D 1S/C15H11ClF3N3O/c16-12-5-10(23)2-1-8(12)6-20-13-3-9(15(17,18)19)4-14-11(13)7-21-22-14/h1-5,7,20,23H,6H2,(H,21,22)

AuxInfo 1/1/N:1,2,4,3,5,14,6,8,9,12,7,13,11,10,15,23,20,21,22,18,16,17,19/E:(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHH/rB:d1;;;;;s6;s1;d3s4;s3d7;d4s7;s2d5;s5d8;s8;s9;d6;s10s16;s11s14;s12;s15;s15;s15;s13;s1;s2;s3;s4;s5;s6;s14;s14;s17;s18;s19;/rC:-1.7339,-1.9913,0;-2.6003,-2.4908,0;.868,1.5137,0;;-1.738,-3.9964,0;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-2.6067,-3.4908,0;-.8628,-3.5021,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-3.4752,-3.9865,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.0015,-4.0051,0;-1.7329,-1.4913,0;-3.0324,-2.2392,0;.868,2.0137,0;-.4327,-.2506,0;-1.7412,-4.4964,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;-3.4777,-4.4865,0;

Duplicates CHEMBL5194264

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.sdf

Formula	C₁₅H₁₁ClF₃N₃O
MW	341.72
InChIKey	QRIJLSSABIPXPM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.6258
PSA	60.94
MR	81.9214
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.15214
PM7_Total_Energy_ev	-4508.20905
PM7_Electronic_Energy_ev	-28117.60872
PM7_Dipole_Debye	4.57362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.412
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	324.9
PM7_COSMO_Volue_cubic_ang	355.64
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.412
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.846925208581645
OPENEYE_Name	3-chloro-4-[[[6-(trifluoromethyl)-1~{H}-indazol-4-yl]amino]methyl]phenol
SMILES	c1cc(cc(c1CNc2cc(cc3c2cn[nH]3)C(F)(F)F)Cl)O
Canonical_SMILES	Oc1ccc(c(c1)Cl)CNc1cc(cc2c1cn[nH]2)C(F)(F)F
InChI	1/C15H11ClF3N3O/c16-12-5-10(23)2-1-8(12)6-20-13-3-9(15(17,18)19)4-14-11(13)7-21-22-14/h1-5,7,20,23H,6H2,(H,21,22)/f/h22H
InChI_3D	1S/C15H11ClF3N3O/c16-12-5-10(23)2-1-8(12)6-20-13-3-9(15(17,18)19)4-14-11(13)7-21-22-14/h1-5,7,20,23H,6H2,(H,21,22)
AuxInfo	1/1/N:1,2,4,3,5,14,6,8,9,12,7,13,11,10,15,23,20,21,22,18,16,17,19/E:(17,18,19)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOFFFClHHHHHHHHHHH/rB:d1;;;;;s6;s1;d3s4;s3d7;d4s7;s2d5;s5d8;s8;s9;d6;s10s16;s11s14;s12;s15;s15;s15;s13;s1;s2;s3;s4;s5;s6;s14;s14;s17;s18;s19;/rC:-1.7339,-1.9913,0;-2.6003,-2.4908,0;.868,1.5137,0;;-1.738,-3.9964,0;2.6938,-.3126,0;1.736,-.0013,0;-.8652,-2.4969,0;0,1.0058,0;1.736,1.0058,0;.868,-.4979,0;-2.6067,-3.4908,0;-.8628,-3.5021,0;.0011,-1.9974,0;-.8675,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-3.4752,-3.9865,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.0015,-4.0051,0;-1.7329,-1.4913,0;-3.0324,-2.2392,0;.868,2.0137,0;-.4327,-.2506,0;-1.7412,-4.4964,0;2.8483,-.7881,0;.2509,-2.4306,0;-.2486,-1.5643,0;2.8483,1.7923,0;1.3003,-1.7481,0;-3.4777,-4.4865,0;
Duplicates	CHEMBL5194264
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194264.sdf