CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185373 (2527157)

Formula C₁₆H₁₂FN₃O₃S

MW 345.35

InChIKey HYJZVVRXEWXYJG-PGYIFSQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 3.1555

PSA 112.46

MR 86.9845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.97561

PM7_Total_Energy_ev -4212.32235

PM7_Electronic_Energy_ev -28933.81098

PM7_Dipole_Debye 7.52243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 329.09

PM7_COSMO_Volue_cubic_ang 375.51

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -5.407

PM7_Electronigativity_ev 5.407

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.6951022497472192

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-5-(thiophene-2-carbonylamino)pyrazole-3-carboxylic acid

SMILES c1cc(sc1)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cccs1)C(=O)O

InChI 1/C16H12FN3O3S/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)/f/h18,22H

InChI_3D 1S/C16H12FN3O3S/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)

AuxInfo 1/1/N:1,6,2,3,4,5,8,7,16,9,10,11,12,13,15,14,23,19,17,18,21,20,22,24/E:(3,4)(5,6)(22,23)/F:1,6,2,3,4,5,8,7,16,9,10,11,12,13,15,14,23,19,17,18,21,22,20,24/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;s7;d6;d7;s11;s12;s9;d11;s13s16s17;s13s15;d14;d15;s14;s10;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s22;/rC:2.2663,-4.0758,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.4576,-3.485,0;;3.0752,-3.488,0;3.2163,1.5672,0;5.1292,2.1857,0;-.3065,.9518,0;1.7673,-2.5325,0;1.0015,0,0;-1.2577,1.2604,0;1.1805,-1.7228,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-1.466,2.2385,0;.1858,-1.8261,0;-2.0006,.591,0;6.0806,2.4934,0;2.7719,-2.5347,0;2.2656,-4.5758,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;.9818,-3.6388,0;-.2944,-.4041,0;3.5503,-3.644,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5185373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.sdf

Formula	C₁₆H₁₂FN₃O₃S
MW	345.35
InChIKey	HYJZVVRXEWXYJG-PGYIFSQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	3.1555
PSA	112.46
MR	86.9845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.97561
PM7_Total_Energy_ev	-4212.32235
PM7_Electronic_Energy_ev	-28933.81098
PM7_Dipole_Debye	7.52243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	329.09
PM7_COSMO_Volue_cubic_ang	375.51
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-5.407
PM7_Electronigativity_ev	5.407
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.6951022497472192
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-5-(thiophene-2-carbonylamino)pyrazole-3-carboxylic acid
SMILES	c1cc(sc1)C(=O)Nc2cc(nn2Cc3ccc(cc3)F)C(=O)O
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1cccs1)C(=O)O
InChI	1/C16H12FN3O3S/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)/f/h18,22H
InChI_3D	1S/C16H12FN3O3S/c17-11-5-3-10(4-6-11)9-20-14(8-12(19-20)16(22)23)18-15(21)13-2-1-7-24-13/h1-8H,9H2,(H,18,21)(H,22,23)
AuxInfo	1/1/N:1,6,2,3,4,5,8,7,16,9,10,11,12,13,15,14,23,19,17,18,21,20,22,24/E:(3,4)(5,6)(22,23)/F:1,6,2,3,4,5,8,7,16,9,10,11,12,13,15,14,23,19,17,18,21,22,20,24/E:(3,4)(5,6)/rA:36nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s2d3;s4d5;s7;d6;d7;s11;s12;s9;d11;s13s16s17;s13s15;d14;d15;s14;s10;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s22;/rC:2.2663,-4.0758,0;3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.4576,-3.485,0;;3.0752,-3.488,0;3.2163,1.5672,0;5.1292,2.1857,0;-.3065,.9518,0;1.7673,-2.5325,0;1.0015,0,0;-1.2577,1.2604,0;1.1805,-1.7228,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-1.466,2.2385,0;.1858,-1.8261,0;-2.0006,.591,0;6.0806,2.4934,0;2.7719,-2.5347,0;2.2656,-4.5758,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;.9818,-3.6388,0;-.2944,-.4041,0;3.5503,-3.644,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5185373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185373.sdf