CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187389 (2529297)

Formula C₁₈H₁₅FN₄O₃

MW 354.34

InChIKey VQXCCUVLDCYTBH-ULDHRCHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 2.7974

PSA 97.11

MR 91.8685

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.04166

PM7_Total_Energy_ev -4508.40403

PM7_Electronic_Energy_ev -32573.63964

PM7_Dipole_Debye 7.74315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 354.29

PM7_COSMO_Volue_cubic_ang 397.86

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 3.280783931542667

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-5-[(6-methylpyridine-3-carbonyl)amino]pyrazole-3-carboxylic acid

SMILES c1cc(ncc1C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(nc1)C)C(=O)O

InChI 1/C18H15FN4O3/c1-11-2-5-13(9-20-11)17(24)21-16-8-15(18(25)26)22-23(16)10-12-3-6-14(19)7-4-12/h2-9H,10H2,1H3,(H,21,24)(H,25,26)/f/h21,25H

InChI_3D 1S/C18H15FN4O3/c1-11-2-5-13(9-20-11)17(24)21-16-8-15(18(25)26)22-23(16)10-12-3-6-14(19)7-4-12/h2-9H,10H2,1H3,(H,21,24)(H,25,26)

AuxInfo 1/1/N:17,6,2,3,1,4,5,7,8,18,13,10,9,11,12,14,15,16,26,19,22,20,21,23,24,25/E:(3,4)(6,7)(25,26)/F:17,6,2,3,1,4,5,7,8,18,13,10,9,11,12,14,15,16,26,19,22,20,21,23,25,24/E:(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1d8;s2d3;s4d5;s7;s6;d7;s9;s12;s13;s10;s8d13;d12;s14s18s20;s14s15;d15;d16;s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s22;s25;/rC:;5.7506,2.6617,0;4.0539,3.0246,0;5.9608,3.6447,0;4.2642,4.0076,0;-.8675,.4975,0;3.5669,-1.0026,0;.8675,1.5027,0;.8675,.4975,0;4.7982,2.3567,0;5.2187,4.3226,0;4.545,-1.2105,0;-.8675,1.5027,0;3.4648,-.0063,0;1.7328,-.0038,0;4.9489,-2.1253,0;-1.735,2.0001,0;4.5891,1.3788,0;0,2.0104,0;5.0504,-.3472,0;4.3799,.4009,0;2.5995,.495,0;1.7313,-1.0038,0;5.9431,-2.2329,0;4.3586,-2.9325,0;5.4278,5.3005,0;0,-.5,0;6.1212,2.3262,0;3.5784,2.87,0;6.437,3.7972,0;3.892,4.3415,0;-1.3001,.2469,0;3.1949,-1.3366,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.1001,1.4833,0;5.078,1.2742,0;2.6003,.995,0;4.5606,-3.3899,0;

Duplicates CHEMBL5187389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.sdf

Formula	C₁₈H₁₅FN₄O₃
MW	354.34
InChIKey	VQXCCUVLDCYTBH-ULDHRCHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	2.7974
PSA	97.11
MR	91.8685
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.04166
PM7_Total_Energy_ev	-4508.40403
PM7_Electronic_Energy_ev	-32573.63964
PM7_Dipole_Debye	7.74315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	354.29
PM7_COSMO_Volue_cubic_ang	397.86
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	3.280783931542667
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-5-[(6-methylpyridine-3-carbonyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(ncc1C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O)C
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(nc1)C)C(=O)O
InChI	1/C18H15FN4O3/c1-11-2-5-13(9-20-11)17(24)21-16-8-15(18(25)26)22-23(16)10-12-3-6-14(19)7-4-12/h2-9H,10H2,1H3,(H,21,24)(H,25,26)/f/h21,25H
InChI_3D	1S/C18H15FN4O3/c1-11-2-5-13(9-20-11)17(24)21-16-8-15(18(25)26)22-23(16)10-12-3-6-14(19)7-4-12/h2-9H,10H2,1H3,(H,21,24)(H,25,26)
AuxInfo	1/1/N:17,6,2,3,1,4,5,7,8,18,13,10,9,11,12,14,15,16,26,19,22,20,21,23,24,25/E:(3,4)(6,7)(25,26)/F:17,6,2,3,1,4,5,7,8,18,13,10,9,11,12,14,15,16,26,19,22,20,21,23,25,24/E:(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1d8;s2d3;s4d5;s7;s6;d7;s9;s12;s13;s10;s8d13;d12;s14s18s20;s14s15;d15;d16;s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s22;s25;/rC:;5.7506,2.6617,0;4.0539,3.0246,0;5.9608,3.6447,0;4.2642,4.0076,0;-.8675,.4975,0;3.5669,-1.0026,0;.8675,1.5027,0;.8675,.4975,0;4.7982,2.3567,0;5.2187,4.3226,0;4.545,-1.2105,0;-.8675,1.5027,0;3.4648,-.0063,0;1.7328,-.0038,0;4.9489,-2.1253,0;-1.735,2.0001,0;4.5891,1.3788,0;0,2.0104,0;5.0504,-.3472,0;4.3799,.4009,0;2.5995,.495,0;1.7313,-1.0038,0;5.9431,-2.2329,0;4.3586,-2.9325,0;5.4278,5.3005,0;0,-.5,0;6.1212,2.3262,0;3.5784,2.87,0;6.437,3.7972,0;3.892,4.3415,0;-1.3001,.2469,0;3.1949,-1.3366,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.1001,1.4833,0;5.078,1.2742,0;2.6003,.995,0;4.5606,-3.3899,0;
Duplicates	CHEMBL5187389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187389.sdf