CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191514 (2533849)

Formula C₁₈H₁₈FN₅O₂

MW 355.37

InChIKey BVMPVOWKKSXZPH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.8164

PSA 79.6

MR 96.6047

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.77035

PM7_Total_Energy_ev -4437.09311

PM7_Electronic_Energy_ev -33455.36261

PM7_Dipole_Debye 1.52054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.224

PM7_COSMO_Area_square_ang 368.26

PM7_COSMO_Volue_cubic_ang 406.26

PM7_Electron_Affinity_ev 1.224

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 3.43986820083682

OPENEYE_Name ~{N}-[5-[1-(1-fluorocyclopropanecarbonyl)-2,5-dihydropyrrol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

SMILES c12cccc(n1nc(n2)NC(=O)C3CC3)C4=CCN(C4)C(=O)C5(CC5)F

Canonical_SMILES O=C(C1CC1)Nc1nc2n(n1)c(ccc2)C1=CCN(C1)C(=O)C1(F)CC1

InChI 1/C18H18FN5O2/c19-18(7-8-18)16(26)23-9-6-12(10-23)13-2-1-3-14-20-17(22-24(13)14)21-15(25)11-4-5-11/h1-3,6,11H,4-5,7-10H2,(H,21,22,25)/f/h21H

InChI_3D 1S/C18H18FN5O2/c19-18(7-8-18)16(26)23-9-6-12(10-23)13-2-1-3-14-20-17(22-24(13)14)21-15(25)11-4-5-11/h1-3,6,11H,4-5,7-10H2,(H,21,22,25)

AuxInfo 1/1/N:4,5,3,13,14,6,15,16,11,12,17,7,8,1,10,9,2,18,26,19,23,20,22,21,25,24/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;;d6;d5s7;;;s6;s7;;s13;;s15;s10s13s14;s9s15s16;d1s2;d2;s1s8s20;s9s11s12;s2s10;d9;d10;s18;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;1.678,-3.0918,0;.8674,-2.5037,0;.868,-1.5037,0;-.2192,-4.8566,0;4.7857,.3625,0;1.3672,-4.0422,0;.0561,-3.091,0;5.9604,1.3491,0;6.7267,.7067,0;-1.4887,-5.7177,0;-2.1852,-5.0001,0;5.7857,.3626,0;-1.214,-4.7542,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.3668,-4.0463,0;4.2858,-.5035,0;.1895,-5.7693,0;4.2857,1.2285,0;-1.2866,-3.7569,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1537,-2.9377,0;1.8562,-4.1462,0;1.3159,-4.5396,0;-.4007,-3.2941,0;-.1934,-2.6577,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;-1.7818,-6.1229,0;-1.039,-5.9361,0;-2.3901,-4.544,0;-2.5989,-5.2809,0;5.873,-.1298,0;4.5358,-.9365,0;

Duplicates CHEMBL5191514

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.sdf

Formula	C₁₈H₁₈FN₅O₂
MW	355.37
InChIKey	BVMPVOWKKSXZPH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.8164
PSA	79.6
MR	96.6047
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.77035
PM7_Total_Energy_ev	-4437.09311
PM7_Electronic_Energy_ev	-33455.36261
PM7_Dipole_Debye	1.52054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.224
PM7_COSMO_Area_square_ang	368.26
PM7_COSMO_Volue_cubic_ang	406.26
PM7_Electron_Affinity_ev	1.224
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	3.43986820083682
OPENEYE_Name	~{N}-[5-[1-(1-fluorocyclopropanecarbonyl)-2,5-dihydropyrrol-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILES	c12cccc(n1nc(n2)NC(=O)C3CC3)C4=CCN(C4)C(=O)C5(CC5)F
Canonical_SMILES	O=C(C1CC1)Nc1nc2n(n1)c(ccc2)C1=CCN(C1)C(=O)C1(F)CC1
InChI	1/C18H18FN5O2/c19-18(7-8-18)16(26)23-9-6-12(10-23)13-2-1-3-14-20-17(22-24(13)14)21-15(25)11-4-5-11/h1-3,6,11H,4-5,7-10H2,(H,21,22,25)/f/h21H
InChI_3D	1S/C18H18FN5O2/c19-18(7-8-18)16(26)23-9-6-12(10-23)13-2-1-3-14-20-17(22-24(13)14)21-15(25)11-4-5-11/h1-3,6,11H,4-5,7-10H2,(H,21,22,25)
AuxInfo	1/1/N:4,5,3,13,14,6,15,16,11,12,17,7,8,1,10,9,2,18,26,19,23,20,22,21,25,24/E:(4,5)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:;s1;d3;s4;;d6;d5s7;;;s6;s7;;s13;;s15;s10s13s14;s9s15s16;d1s2;d2;s1s8s20;s9s11s12;s2s10;d9;d10;s18;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s23;/rC:1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;1.678,-3.0918,0;.8674,-2.5037,0;.868,-1.5037,0;-.2192,-4.8566,0;4.7857,.3625,0;1.3672,-4.0422,0;.0561,-3.091,0;5.9604,1.3491,0;6.7267,.7067,0;-1.4887,-5.7177,0;-2.1852,-5.0001,0;5.7857,.3626,0;-1.214,-4.7542,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;.3668,-4.0463,0;4.2858,-.5035,0;.1895,-5.7693,0;4.2857,1.2285,0;-1.2866,-3.7569,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1537,-2.9377,0;1.8562,-4.1462,0;1.3159,-4.5396,0;-.4007,-3.2941,0;-.1934,-2.6577,0;6.2104,1.7821,0;5.4906,1.5203,0;6.9772,.2739,0;7.1095,1.0283,0;-1.7818,-6.1229,0;-1.039,-5.9361,0;-2.3901,-4.544,0;-2.5989,-5.2809,0;5.873,-.1298,0;4.5358,-.9365,0;
Duplicates	CHEMBL5191514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191514.sdf