CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193541 (2536044)

Formula C₁₈H₁₈FN₅O₂

MW 355.37

InChIKey UIHIXPRVAPKMNT-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 2.2197

PSA 92.67

MR 95.4764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.13402

PM7_Total_Energy_ev -4440.35232

PM7_Electronic_Energy_ev -34580.16578

PM7_Dipole_Debye 4.84817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 348.31

PM7_COSMO_Volue_cubic_ang 413.94

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 3.323805154577168

OPENEYE_Name ~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-(2-fluorophenyl)acetamide

SMILES c1ccc(c(c1)CC(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)F

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)Cc1ccccc1F)C

InChI 1/C18H18FN5O2/c1-3-13-10-17(26)22-18(20-13)24-15(8-11(2)23-24)21-16(25)9-12-6-4-5-7-14(12)19/h4-8,10H,3,9H2,1-2H3,(H,21,25)(H,20,22,26)/f/h21-22H

InChI_3D 1S/C18H18FN5O2/c1-3-13-10-17(26)22-18(20-13)24-15(8-11(2)23-24)21-16(25)9-12-6-4-5-7-14(12)19/h4-8,10H,3,9H2,1-2H3,(H,21,25)(H,20,22,26)

AuxInfo 1/1/N:16,15,18,1,2,3,4,5,17,10,8,6,11,7,9,14,12,13,26,20,23,22,19,21,25,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;;s8;;s6s14;s11s16;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.1706,7.1425,0;-.7831,6.8416,0;.9119,6.4713,0;-.9976,5.8595,0;3.6908,2.705,0;.6974,5.4892,0;-.2585,5.1784,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;1.4387,4.8181,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.4719,4.2014,0;.2773,7.6309,0;-1.1523,7.1788,0;1.3881,6.6238,0;-1.4745,5.7091,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.1031,4.4474,0;1.7743,5.1888,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5193541

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.sdf

Formula	C₁₈H₁₈FN₅O₂
MW	355.37
InChIKey	UIHIXPRVAPKMNT-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	2.2197
PSA	92.67
MR	95.4764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.13402
PM7_Total_Energy_ev	-4440.35232
PM7_Electronic_Energy_ev	-34580.16578
PM7_Dipole_Debye	4.84817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	348.31
PM7_COSMO_Volue_cubic_ang	413.94
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	3.323805154577168
OPENEYE_Name	~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]-2-(2-fluorophenyl)acetamide
SMILES	c1ccc(c(c1)CC(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C)F
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)Cc1ccccc1F)C
InChI	1/C18H18FN5O2/c1-3-13-10-17(26)22-18(20-13)24-15(8-11(2)23-24)21-16(25)9-12-6-4-5-7-14(12)19/h4-8,10H,3,9H2,1-2H3,(H,21,25)(H,20,22,26)/f/h21-22H
InChI_3D	1S/C18H18FN5O2/c1-3-13-10-17(26)22-18(20-13)24-15(8-11(2)23-24)21-16(25)9-12-6-4-5-7-14(12)19/h4-8,10H,3,9H2,1-2H3,(H,21,25)(H,20,22,26)
AuxInfo	1/1/N:16,15,18,1,2,3,4,5,17,10,8,6,11,7,9,14,12,13,26,20,23,22,19,21,25,24/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;d10;s10;;;s8;;s6s14;s11s16;d8;s11d13;s9s13s19;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/rC:.1706,7.1425,0;-.7831,6.8416,0;.9119,6.4713,0;-.9976,5.8595,0;3.6908,2.705,0;.6974,5.4892,0;-.2585,5.1784,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;1.4387,4.8181,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-.4719,4.2014,0;.2773,7.6309,0;-1.1523,7.1788,0;1.3881,6.6238,0;-1.4745,5.7091,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.1031,4.4474,0;1.7743,5.1888,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5193541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193541.sdf