CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192821_p0 (2535260)

Formula C₁₇H₁₇ClF₃N₇

MW 411.82

InChIKey GTOXRTAZAXWFLF-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.1727

PSA 80.03

MR 98.6424

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.47149

PM7_Total_Energy_ev -5283.30479

PM7_Electronic_Energy_ev -38219.52084

PM7_Dipole_Debye 8.20354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 390.79

PM7_COSMO_Volue_cubic_ang 446.9

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.431825320916184

OPENEYE_Name ~{N}1-(3-chloroimidazo[1,2-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

SMILES c1cnc(nc1NC2CCC(CC2)Nc3ccc4ncc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1cnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F

InChI 1/C17H17ClF3N7/c18-12-9-23-15-6-5-14(27-28(12)15)25-11-3-1-10(2-4-11)24-13-7-8-22-16(26-13)17(19,20)21/h5-11H,1-4H2,(H,25,27)(H,22,24,26)/f/h24-25H

InChI_3D 1S/C17H17ClF3N7/c18-12-9-23-15-6-5-14(27-28(12)15)25-11-3-1-10(2-4-11)24-13-7-8-22-16(26-13)17(19,20)21/h5-11H,1-4H2,(H,25,27)(H,22,24,26)/t10-,11+

AuxInfo 1/1/N:11,12,13,14,9,8,1,2,3,15,16,5,4,10,6,7,17,28,25,26,27,19,18,23,24,20,21,22/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNNFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;d8;s9;;;s11;s12;s11s12;s13s14;s7;s3d6;s2d7;d4s7;d10;s5s6s21;s4s15;s10s16;s17;s17;s17;s5;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s24;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;3.2858,-.5036,0;-3.0255,-7.045,0;2.6938,-1.3184,0;1.736,0,0;-4.7605,-7.0425,0;.868,.5079,0;;0,-1.0058,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-2.156,-4.7963,0;-.8629,-3.257,0;-5.6244,-6.5387,0;2.6938,.311,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;3.0028,-2.2695,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-2.6484,-4.8834,0;-.3702,-3.1714,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5192821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.sdf

Formula	C₁₇H₁₇ClF₃N₇
MW	411.82
InChIKey	GTOXRTAZAXWFLF-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.1727
PSA	80.03
MR	98.6424
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.47149
PM7_Total_Energy_ev	-5283.30479
PM7_Electronic_Energy_ev	-38219.52084
PM7_Dipole_Debye	8.20354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	390.79
PM7_COSMO_Volue_cubic_ang	446.9
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.431825320916184
OPENEYE_Name	~{N}1-(3-chloroimidazo[1,2-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILES	c1cnc(nc1NC2CCC(CC2)Nc3ccc4ncc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1cnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1ccnc(n1)C(F)(F)F
InChI	1/C17H17ClF3N7/c18-12-9-23-15-6-5-14(27-28(12)15)25-11-3-1-10(2-4-11)24-13-7-8-22-16(26-13)17(19,20)21/h5-11H,1-4H2,(H,25,27)(H,22,24,26)/f/h24-25H
InChI_3D	1S/C17H17ClF3N7/c18-12-9-23-15-6-5-14(27-28(12)15)25-11-3-1-10(2-4-11)24-13-7-8-22-16(26-13)17(19,20)21/h5-11H,1-4H2,(H,25,27)(H,22,24,26)/t10-,11+
AuxInfo	1/1/N:11,12,13,14,9,8,1,2,3,15,16,5,4,10,6,7,17,28,25,26,27,19,18,23,24,20,21,22/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNNFFFClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s6;d8;s9;;;s11;s12;s11s12;s13s14;s7;s3d6;s2d7;d4s7;d10;s5s6s21;s4s15;s10s16;s17;s17;s17;s5;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s24;/rC:-3.0242,-8.045,0;-3.8955,-8.5462,0;3.2858,-.5036,0;-3.0255,-7.045,0;2.6938,-1.3184,0;1.736,0,0;-4.7605,-7.0425,0;.868,.5079,0;;0,-1.0058,0;-2.5002,-3.8574,0;-1.1718,-4.9734,0;-1.8537,-3.0878,0;-.5252,-4.2037,0;-2.156,-4.7963,0;-.8629,-3.257,0;-5.6244,-6.5387,0;2.6938,.311,0;-4.7679,-8.0474,0;-3.8893,-6.5413,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4025,0;-5.1205,-5.6749,0;-6.4882,-6.0349,0;3.0028,-2.2695,0;-2.5913,-8.2951,0;-3.8948,-9.0462,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.9329,-4.108,0;-2.8218,-3.4745,0;-.7391,-5.2241,0;-1.344,-5.4428,0;-2.287,-2.8384,0;-1.6842,-2.6173,0;-.0911,-3.9557,0;-.2048,-4.5876,0;-2.6484,-4.8834,0;-.3702,-3.1714,0;-1.7261,-6.797,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5192821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192821_p0.sdf