CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187381_p7 (2529288)

Formula C₁₇H₁₈ClF₃N₇

MW 412.83

InChIKey OEBUFTMNIGZDAG-FWOYJJSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 3.5918

PSA 81.28

MR 99.5371

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.14024

PM7_Total_Energy_ev -5289.49535

PM7_Electronic_Energy_ev -38534.05571

PM7_Dipole_Debye 26.08106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.273

PM7_LUMO_Energy_ev -5.653

PM7_COSMO_Area_square_ang 390.07

PM7_COSMO_Volue_cubic_ang 445.71

PM7_Electron_Affinity_ev 5.653

PM7_Ionization_Energy_ev 11.273

PM7_Energy_Gap_ev 5.62

PM7_Global_Hardness_ev 2.81

PM7_Global_Softness_ev 0.35587188612099646

PM7_Chemical_Potential_ev -8.463

PM7_Electronigativity_ev 8.463

PM7_Back_Donation_Energy_ev -0.7025

PM7_Electrophilicity_ev 12.744193772241992

OPENEYE_Name ~{N}4-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}1-[2-(trifluoromethyl)pyridin-1-ium-4-yl]cyclohexane-1,4-diamine

SMILES c1c[nH+]c(cc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1cc[nH+]c(c1)C(F)(F)F

InChI 1/C17H17ClF3N7/c18-16-26-25-15-6-5-14(27-28(15)16)24-11-3-1-10(2-4-11)23-12-7-8-22-13(9-12)17(19,20)21/h5-11H,1-4H2,(H,22,23)(H,24,27)/p+1/fC17H18ClF3N7/h22-24H/q+1

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

AuxInfo 1/1/N:11,12,13,14,9,8,1,3,2,15,16,4,5,10,6,7,17,28,25,26,27,18,23,24,19,20,21,22/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCN+NNNNNNFFFClHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;d8;s9;;;s11;s12;s11s12;s13s14;s5;s3d5;d6;d7s19;d10;s6s7s21;s4s15;s10s16;s17;s17;s17;s7;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s24;s18;/rC:-3.0241,-8.045,0;-3.8893,-6.5412,0;-3.8954,-8.5463,0;-3.0255,-7.045,0;-4.7606,-7.0424,0;1.736,0,0;2.6938,-1.3184,0;.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,-6.5385,0;-4.7681,-8.0475,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4023,0;-5.1205,-5.6748,0;-6.4881,-6.0347,0;3.0028,-2.2695,0;-2.5911,-8.2951,0;-3.8878,-6.0412,0;-3.8947,-9.0463,0;.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;-5.2015,-8.2969,0;

Duplicates CHEMBL5187381_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.sdf

Formula	C₁₇H₁₈ClF₃N₇
MW	412.83
InChIKey	OEBUFTMNIGZDAG-FWOYJJSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	3.5918
PSA	81.28
MR	99.5371
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.14024
PM7_Total_Energy_ev	-5289.49535
PM7_Electronic_Energy_ev	-38534.05571
PM7_Dipole_Debye	26.08106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.273
PM7_LUMO_Energy_ev	-5.653
PM7_COSMO_Area_square_ang	390.07
PM7_COSMO_Volue_cubic_ang	445.71
PM7_Electron_Affinity_ev	5.653
PM7_Ionization_Energy_ev	11.273
PM7_Energy_Gap_ev	5.62
PM7_Global_Hardness_ev	2.81
PM7_Global_Softness_ev	0.35587188612099646
PM7_Chemical_Potential_ev	-8.463
PM7_Electronigativity_ev	8.463
PM7_Back_Donation_Energy_ev	-0.7025
PM7_Electrophilicity_ev	12.744193772241992
OPENEYE_Name	~{N}4-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}1-[2-(trifluoromethyl)pyridin-1-ium-4-yl]cyclohexane-1,4-diamine
SMILES	c1c[nH+]c(cc1NC2CCC(CC2)Nc3ccc4nnc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(cc2)N[C@@H]1CC[C@@H](CC1)Nc1cc[nH+]c(c1)C(F)(F)F
InChI	1/C17H17ClF3N7/c18-16-26-25-15-6-5-14(27-28(15)16)24-11-3-1-10(2-4-11)23-12-7-8-22-13(9-12)17(19,20)21/h5-11H,1-4H2,(H,22,23)(H,24,27)/p+1/fC17H18ClF3N7/h22-24H/q+1
InChI_3D	1S/C17H17ClF3N7/c18-16-26-25-15-6-5-14(27-28(15)16)24-11-3-1-10(2-4-11)23-12-7-8-22-13(9-12)17(19,20)21/h5-11H,1-4H2,(H,22,23)(H,24,27)/p+1/t10-,11+
AuxInfo	1/1/N:11,12,13,14,9,8,1,3,2,15,16,4,5,10,6,7,17,28,25,26,27,18,23,24,19,20,21,22/E:(1,2)(3,4)(19,20,21)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCN+NNNNNNFFFClHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;;;s6;d8;s9;;;s11;s12;s11s12;s13s14;s5;s3d5;d6;d7s19;d10;s6s7s21;s4s15;s10s16;s17;s17;s17;s7;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s23;s24;s18;/rC:-3.0241,-8.045,0;-3.8893,-6.5412,0;-3.8954,-8.5463,0;-3.0255,-7.045,0;-4.7606,-7.0424,0;1.736,0,0;2.6938,-1.3184,0;.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,-6.5385,0;-4.7681,-8.0475,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-2.1587,-6.5463,0;-.8653,-1.507,0;-6.1282,-7.4023,0;-5.1205,-5.6748,0;-6.4881,-6.0347,0;3.0028,-2.2695,0;-2.5911,-8.2951,0;-3.8878,-6.0412,0;-3.8947,-9.0463,0;.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;-5.2015,-8.2969,0;
Duplicates	CHEMBL5187381_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187381_p7.sdf