CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195900 (2538643)

Formula C₁₈H₁₈ClF₃N₈

MW 438.85

InChIKey PUGWCNZTUNKIIC-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.1019

PSA 92.92

MR 104.013

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.90449

PM7_Total_Energy_ev -5604.97037

PM7_Electronic_Energy_ev -44591.21912

PM7_Dipole_Debye 14.28365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 387.02

PM7_COSMO_Volue_cubic_ang 476.2

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 3.472465171046108

OPENEYE_Name ~{N}1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]bicyclo[2.2.2]octane-1,4-diamine

SMILES c1cnc(nc1NC23CCC(CC2)(CC3)Nc4ccc5nnc(n5n4)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(cc2)N[C@]12CC[C@](CC1)(CC2)Nc1ccnc(n1)C(F)(F)F

InChI 1/C18H18ClF3N8/c19-15-28-27-13-2-1-12(29-30(13)15)26-17-7-4-16(5-8-17,6-9-17)25-11-3-10-23-14(24-11)18(20,21)22/h1-3,10H,4-9H2,(H,26,29)(H,23,24,25)/f/h25-26H

InChI_3D 1S/C18H18ClF3N8/c19-15-28-27-13-2-1-12(29-30(13)15)26-17-7-4-16(5-8-17,6-9-17)25-11-3-10-23-14(24-11)18(20,21)22/h1-3,10H,4-9H2,(H,26,29)(H,23,24,25)/t16-,17+

AuxInfo 1/1/N:8,7,1,10,11,12,13,14,15,2,3,9,4,5,6,16,17,18,30,27,28,29,19,20,25,26,21,22,23,24/E:(4,5,6)(7,8,9)(20,21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;;s10;s11;s12;s10s11s12;s13s14s15;s5;s2d5;d3s5;d4;d6s21;d9;s4s6s23;s3s16;s9s17;s18;s18;s18;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s25;s26;/rC:-1.7197,-7.8146,0;-2.5895,-8.3184,0;-1.7239,-6.8146,0;1.736,0,0;-3.459,-6.8172,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-.1088,-4.6533,0;-2.072,-4.6206,0;.35,-4.6172,0;-.0826,-3.25,0;-2.0739,-3.2175,0;.3481,-3.2141,0;-.86,-5.3134,0;-.8639,-2.507,0;-4.3243,-6.3159,0;-3.4634,-7.8222,0;-2.5892,-6.3134,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8586,-6.3134,0;-.8653,-1.507,0;-4.8256,-7.1812,0;-3.823,-5.4506,0;-5.1895,-5.8146,0;3.0028,-2.2695,0;-1.286,-8.0634,0;-2.5873,-8.8184,0;.868,1.0079,0;-.4337,.2487,0;.3783,-4.5403,0;.1196,-5.098,0;-2.2414,-5.091,0;-2.5646,-4.535,0;.8424,-4.5302,0;.5208,-5.0871,0;.1628,-2.8144,0;.3999,-3.3814,0;-2.566,-3.306,0;-2.2475,-2.7486,0;.5203,-2.7447,0;.8404,-3.3012,0;-.4252,-6.5628,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5195900

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.sdf

Formula	C₁₈H₁₈ClF₃N₈
MW	438.85
InChIKey	PUGWCNZTUNKIIC-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.1019
PSA	92.92
MR	104.013
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.90449
PM7_Total_Energy_ev	-5604.97037
PM7_Electronic_Energy_ev	-44591.21912
PM7_Dipole_Debye	14.28365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	387.02
PM7_COSMO_Volue_cubic_ang	476.2
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	3.472465171046108
OPENEYE_Name	~{N}1-(3-chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]bicyclo[2.2.2]octane-1,4-diamine
SMILES	c1cnc(nc1NC23CCC(CC2)(CC3)Nc4ccc5nnc(n5n4)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(cc2)N[C@]12CC[C@](CC1)(CC2)Nc1ccnc(n1)C(F)(F)F
InChI	1/C18H18ClF3N8/c19-15-28-27-13-2-1-12(29-30(13)15)26-17-7-4-16(5-8-17,6-9-17)25-11-3-10-23-14(24-11)18(20,21)22/h1-3,10H,4-9H2,(H,26,29)(H,23,24,25)/f/h25-26H
InChI_3D	1S/C18H18ClF3N8/c19-15-28-27-13-2-1-12(29-30(13)15)26-17-7-4-16(5-8-17,6-9-17)25-11-3-10-23-14(24-11)18(20,21)22/h1-3,10H,4-9H2,(H,26,29)(H,23,24,25)/t16-,17+
AuxInfo	1/1/N:8,7,1,10,11,12,13,14,15,2,3,9,4,5,6,16,17,18,30,27,28,29,19,20,25,26,21,22,23,24/E:(4,5,6)(7,8,9)(20,21,22)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;;s10;s11;s12;s10s11s12;s13s14s15;s5;s2d5;d3s5;d4;d6s21;d9;s4s6s23;s3s16;s9s17;s18;s18;s18;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s25;s26;/rC:-1.7197,-7.8146,0;-2.5895,-8.3184,0;-1.7239,-6.8146,0;1.736,0,0;-3.459,-6.8172,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-.1088,-4.6533,0;-2.072,-4.6206,0;.35,-4.6172,0;-.0826,-3.25,0;-2.0739,-3.2175,0;.3481,-3.2141,0;-.86,-5.3134,0;-.8639,-2.507,0;-4.3243,-6.3159,0;-3.4634,-7.8222,0;-2.5892,-6.3134,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;-.8586,-6.3134,0;-.8653,-1.507,0;-4.8256,-7.1812,0;-3.823,-5.4506,0;-5.1895,-5.8146,0;3.0028,-2.2695,0;-1.286,-8.0634,0;-2.5873,-8.8184,0;.868,1.0079,0;-.4337,.2487,0;.3783,-4.5403,0;.1196,-5.098,0;-2.2414,-5.091,0;-2.5646,-4.535,0;.8424,-4.5302,0;.5208,-5.0871,0;.1628,-2.8144,0;.3999,-3.3814,0;-2.566,-3.306,0;-2.2475,-2.7486,0;.5203,-2.7447,0;.8404,-3.3012,0;-.4252,-6.5628,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5195900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195900.sdf