CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186994 (2528880)

Formula C₁₅H₁₄ClF₃N₈

MW 398.78

InChIKey NFALUDHCZKCURV-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

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 3.18

logP 3.0351

PSA 92.92

MR 91.6304

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.45601

PM7_Total_Energy_ev -5181.41945

PM7_Electronic_Energy_ev -34562.52582

PM7_Dipole_Debye 9.19551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 385.83

PM7_COSMO_Volue_cubic_ang 419.35

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -5.3895

PM7_Electronigativity_ev 5.3895

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 3.539260417935908

OPENEYE_Name 3-chloro-~{N}-[[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

SMILES c1cnc(nc1NC2CC(C2)CNc3ccc4nnc(n4n3)Cl)C(F)(F)F

Canonical_SMILES Clc1nnc2n1nc(NC[C@@H]1C[C@@H](C1)Nc1ccnc(n1)C(F)(F)F)cc2

InChI 1/C15H14ClF3N8/c16-14-25-24-12-2-1-10(26-27(12)14)21-7-8-5-9(6-8)22-11-3-4-20-13(23-11)15(17,18)19/h1-4,8-9H,5-7H2,(H,21,26)(H,20,22,23)/f/h21-22H

InChI_3D 1S/C15H14ClF3N8/c16-14-25-24-12-2-1-10(26-27(12)14)21-7-8-5-9(6-8)22-11-3-4-20-13(23-11)15(17,18)19/h1-4,8-9H,5-7H2,(H,21,26)(H,20,22,23)/t8-,9+

AuxInfo 1/1/N:8,7,1,2,10,11,14,12,13,9,3,4,5,6,15,27,24,25,26,16,23,22,17,18,19,20,21/E:(5,6)(17,18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10s11;s10s11;s12;s5;s2d5;d3s5;d4;d6s18;d9;s4s6s20;s3s13;s9s14;s15;s15;s15;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s22;s23;/rC:1.0077,-8.5044,0;1.8789,-9.0057,0;1.0091,-7.5044,0;1.736,0,0;2.7442,-7.5021,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-.8601,-5.257,0;.1385,-4.2556,0;-.8615,-4.257,0;.1399,-5.2556,0;-.8639,-2.507,0;3.6081,-6.9984,0;2.7514,-8.5071,0;1.873,-7.0008,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;.1424,-7.0056,0;-.8653,-1.507,0;4.1118,-7.8623,0;3.1043,-6.1345,0;4.4719,-6.4947,0;3.0028,-2.2695,0;.5747,-8.7544,0;1.8782,-9.5057,0;.868,1.0079,0;-.4337,.2487,0;-1.3601,-5.2577,0;-.8594,-5.757,0;.6385,-4.2549,0;.1378,-3.7556,0;-1.3615,-4.2577,0;.6399,-5.2549,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-.2903,-7.2562,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5186994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.sdf

Formula	C₁₅H₁₄ClF₃N₈
MW	398.78
InChIKey	NFALUDHCZKCURV-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
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	3.18
logP	3.0351
PSA	92.92
MR	91.6304
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.45601
PM7_Total_Energy_ev	-5181.41945
PM7_Electronic_Energy_ev	-34562.52582
PM7_Dipole_Debye	9.19551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	385.83
PM7_COSMO_Volue_cubic_ang	419.35
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-5.3895
PM7_Electronigativity_ev	5.3895
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	3.539260417935908
OPENEYE_Name	3-chloro-~{N}-[[3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES	c1cnc(nc1NC2CC(C2)CNc3ccc4nnc(n4n3)Cl)C(F)(F)F
Canonical_SMILES	Clc1nnc2n1nc(NC[C@@H]1C[C@@H](C1)Nc1ccnc(n1)C(F)(F)F)cc2
InChI	1/C15H14ClF3N8/c16-14-25-24-12-2-1-10(26-27(12)14)21-7-8-5-9(6-8)22-11-3-4-20-13(23-11)15(17,18)19/h1-4,8-9H,5-7H2,(H,21,26)(H,20,22,23)/f/h21-22H
InChI_3D	1S/C15H14ClF3N8/c16-14-25-24-12-2-1-10(26-27(12)14)21-7-8-5-9(6-8)22-11-3-4-20-13(23-11)15(17,18)19/h1-4,8-9H,5-7H2,(H,21,26)(H,20,22,23)/t8-,9+
AuxInfo	1/1/N:8,7,1,2,10,11,14,12,13,9,3,4,5,6,15,27,24,25,26,16,23,22,17,18,19,20,21/E:(5,6)(17,18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNNNNNNFFFClHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;d7;s8;;;s10s11;s10s11;s12;s5;s2d5;d3s5;d4;d6s18;d9;s4s6s20;s3s13;s9s14;s15;s15;s15;s6;s1;s2;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s22;s23;/rC:1.0077,-8.5044,0;1.8789,-9.0057,0;1.0091,-7.5044,0;1.736,0,0;2.7442,-7.5021,0;2.6938,-1.3184,0;.868,.5079,0;;0,-1.0058,0;-.8601,-5.257,0;.1385,-4.2556,0;-.8615,-4.257,0;.1399,-5.2556,0;-.8639,-2.507,0;3.6081,-6.9984,0;2.7514,-8.5071,0;1.873,-7.0008,0;2.6938,.311,0;3.2858,-.5036,0;.868,-1.5037,0;1.736,-1.0071,0;.1424,-7.0056,0;-.8653,-1.507,0;4.1118,-7.8623,0;3.1043,-6.1345,0;4.4719,-6.4947,0;3.0028,-2.2695,0;.5747,-8.7544,0;1.8782,-9.5057,0;.868,1.0079,0;-.4337,.2487,0;-1.3601,-5.2577,0;-.8594,-5.757,0;.6385,-4.2549,0;.1378,-3.7556,0;-1.3615,-4.2577,0;.6399,-5.2549,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-.2903,-7.2562,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5186994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186994.sdf