CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185192 (2526954)

Formula C₂₀H₂₄FN₅O₂

MW 385.44

InChIKey GPAZYJJBCFIHMM-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

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 2.29

logP 3.1862

PSA 88.39

MR 101.891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.49525

PM7_Total_Energy_ev -4765.23931

PM7_Electronic_Energy_ev -37353.26006

PM7_Dipole_Debye 4.65597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 410.34

PM7_COSMO_Volue_cubic_ang 454.99

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 2.8665533101045297

OPENEYE_Name ~{N}-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexyl]-1-fluoro-cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC(CC4)NC(=O)C5(CC5)F

Canonical_SMILES O=C(C1CC1)Nc1nc2n(n1)c(ccc2)[C@@H]1CC[C@H](CC1)NC(=O)C1(F)CC1

InChI 1/C20H24FN5O2/c21-20(10-11-20)18(28)22-14-8-6-12(7-9-14)15-2-1-3-16-23-19(25-26(15)16)24-17(27)13-4-5-13/h1-3,12-14H,4-11H2,(H,22,28)(H,24,25,27)/f/h22,24H

InChI_3D 1S/C20H24FN5O2/c21-20(10-11-20)18(28)22-14-8-6-12(7-9-14)15-2-1-3-16-23-19(25-26(15)16)24-17(27)13-4-5-13/h1-3,12-14H,4-11H2,(H,22,28)(H,24,25,27)/t12-,14-

AuxInfo 1/1/N:4,5,3,11,12,9,10,13,14,15,16,17,18,19,6,1,7,8,2,20,28,25,21,24,22,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;s15;s6s9s10;s7s11s12;s13s14;s8s15s16;d1s2;d2;s1s6s22;s2s7;s8s19;d7;d8;s20;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s25;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;3.0151,-7.0487,0;.5208,-4.1919,0;1.8516,-3.0787,0;5.9604,1.3491,0;6.7267,.7067,0;1.1658,-4.9629,0;2.4966,-3.8497,0;3.9975,-8.2269,0;3.3523,-8.9909,0;.867,-3.2537,0;5.7857,.3626,0;2.1569,-4.7957,0;3.0116,-8.0487,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.2858,-.5035,0;2.1508,-6.5457,0;4.2857,1.2285,0;3.8828,-6.5518,0;2.0263,-8.2197,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.0887,-3.9404,0;.1985,-4.5741,0;2.2848,-2.8289,0;1.6804,-2.6089,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;.7319,-5.2114,0;1.3342,-5.4337,0;2.9302,-4.0987,0;2.8178,-3.4666,0;4.4296,-8.4784,0;4.1703,-7.7577,0;2.9187,-9.2399,0;3.6726,-9.3748,0;.3748,-3.1656,0;5.873,-.1298,0;2.6494,-4.8823,0;4.5358,-.9365,0;1.7169,-6.7942,0;

Duplicates CHEMBL5185192

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.sdf

Formula	C₂₀H₂₄FN₅O₂
MW	385.44
InChIKey	GPAZYJJBCFIHMM-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
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	2.29
logP	3.1862
PSA	88.39
MR	101.891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.49525
PM7_Total_Energy_ev	-4765.23931
PM7_Electronic_Energy_ev	-37353.26006
PM7_Dipole_Debye	4.65597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	410.34
PM7_COSMO_Volue_cubic_ang	454.99
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	2.8665533101045297
OPENEYE_Name	~{N}-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]cyclohexyl]-1-fluoro-cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4CCC(CC4)NC(=O)C5(CC5)F
Canonical_SMILES	O=C(C1CC1)Nc1nc2n(n1)c(ccc2)[C@@H]1CC[C@H](CC1)NC(=O)C1(F)CC1
InChI	1/C20H24FN5O2/c21-20(10-11-20)18(28)22-14-8-6-12(7-9-14)15-2-1-3-16-23-19(25-26(15)16)24-17(27)13-4-5-13/h1-3,12-14H,4-11H2,(H,22,28)(H,24,25,27)/f/h22,24H
InChI_3D	1S/C20H24FN5O2/c21-20(10-11-20)18(28)22-14-8-6-12(7-9-14)15-2-1-3-16-23-19(25-26(15)16)24-17(27)13-4-5-13/h1-3,12-14H,4-11H2,(H,22,28)(H,24,25,27)/t12-,14-
AuxInfo	1/1/N:4,5,3,11,12,9,10,13,14,15,16,17,18,19,6,1,7,8,2,20,28,25,21,24,22,23,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;d5;;;;;;s11;s9;s10;;s15;s6s9s10;s7s11s12;s13s14;s8s15s16;d1s2;d2;s1s6s22;s2s7;s8s19;d7;d8;s20;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s24;s25;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;3.0151,-7.0487,0;.5208,-4.1919,0;1.8516,-3.0787,0;5.9604,1.3491,0;6.7267,.7067,0;1.1658,-4.9629,0;2.4966,-3.8497,0;3.9975,-8.2269,0;3.3523,-8.9909,0;.867,-3.2537,0;5.7857,.3626,0;2.1569,-4.7957,0;3.0116,-8.0487,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;4.2858,-.5035,0;2.1508,-6.5457,0;4.2857,1.2285,0;3.8828,-6.5518,0;2.0263,-8.2197,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.0887,-3.9404,0;.1985,-4.5741,0;2.2848,-2.8289,0;1.6804,-2.6089,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;.7319,-5.2114,0;1.3342,-5.4337,0;2.9302,-4.0987,0;2.8178,-3.4666,0;4.4296,-8.4784,0;4.1703,-7.7577,0;2.9187,-9.2399,0;3.6726,-9.3748,0;.3748,-3.1656,0;5.873,-.1298,0;2.6494,-4.8823,0;4.5358,-.9365,0;1.7169,-6.7942,0;
Duplicates	CHEMBL5185192
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185192.sdf