CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194585 (2537204)

Formula C₁₇H₁₄FN₃O₃S

MW 359.38

InChIKey KRDVQQYXWNRGLM-BNKWAMQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 41

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 0.41

logP 3.4639

PSA 112.46

MR 91.9505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.97517

PM7_Total_Energy_ev -4362.52994

PM7_Electronic_Energy_ev -30975.38602

PM7_Dipole_Debye 8.43559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 346.9

PM7_COSMO_Volue_cubic_ang 396.81

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.528686254230914

OPENEYE_Name 1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophene-2-carbonyl)amino]pyrazole-3-carboxylic acid

SMILES c1cc(ccc1Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(s3)C)F

Canonical_SMILES Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(s1)C)C(=O)O

InChI 1/C17H14FN3O3S/c1-10-2-7-14(25-10)16(22)19-15-8-13(17(23)24)20-21(15)9-11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,22)(H,23,24)/f/h19,23H

InChI_3D 1S/C17H14FN3O3S/c1-10-2-7-14(25-10)16(22)19-15-8-13(17(23)24)20-21(15)9-11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,22)(H,23,24)

AuxInfo 1/1/N:16,6,1,2,3,4,5,7,17,12,8,9,10,11,13,15,14,24,20,18,19,22,21,23,25/E:(3,4)(5,6)(23,24)/F:16,6,1,2,3,4,5,7,17,12,8,9,10,11,13,15,14,24,20,18,19,22,23,21,25/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;s7;d5;d6;d7;s10;s11;s12;s8;d10;s13s17s18;s13s15;d14;d15;s14;s9;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s20;s23;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.4543,-3.4822,0;2.2635,-4.0722,0;;3.2163,1.5672,0;5.1292,2.1857,0;-.3065,.9518,0;1.7673,-2.5325,0;3.0762,-3.4867,0;1.0015,0,0;-1.2577,1.2604,0;1.1805,-1.7228,0;4.0263,-3.7986,0;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;2.7677,-2.5307,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;.9783,-3.6353,0;2.2621,-4.5722,0;-.2944,-.4041,0;4.1822,-3.3235,0;3.8704,-4.2737,0;4.5014,-3.9546,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;

Duplicates CHEMBL5194585

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.sdf

Formula	C₁₇H₁₄FN₃O₃S
MW	359.38
InChIKey	KRDVQQYXWNRGLM-BNKWAMQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	41
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	0.41
logP	3.4639
PSA	112.46
MR	91.9505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.97517
PM7_Total_Energy_ev	-4362.52994
PM7_Electronic_Energy_ev	-30975.38602
PM7_Dipole_Debye	8.43559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	346.9
PM7_COSMO_Volue_cubic_ang	396.81
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.528686254230914
OPENEYE_Name	1-[(4-fluorophenyl)methyl]-5-[(5-methylthiophene-2-carbonyl)amino]pyrazole-3-carboxylic acid
SMILES	c1cc(ccc1Cn2c(cc(n2)C(=O)O)NC(=O)c3ccc(s3)C)F
Canonical_SMILES	Fc1ccc(cc1)Cn1nc(cc1NC(=O)c1ccc(s1)C)C(=O)O
InChI	1/C17H14FN3O3S/c1-10-2-7-14(25-10)16(22)19-15-8-13(17(23)24)20-21(15)9-11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,22)(H,23,24)/f/h19,23H
InChI_3D	1S/C17H14FN3O3S/c1-10-2-7-14(25-10)16(22)19-15-8-13(17(23)24)20-21(15)9-11-3-5-12(18)6-4-11/h2-8H,9H2,1H3,(H,19,22)(H,23,24)
AuxInfo	1/1/N:16,6,1,2,3,4,5,7,17,12,8,9,10,11,13,15,14,24,20,18,19,22,21,23,25/E:(3,4)(5,6)(23,24)/F:16,6,1,2,3,4,5,7,17,12,8,9,10,11,13,15,14,24,20,18,19,22,23,21,25/E:(3,4)(5,6)/rA:39nCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;s3d4;s7;d5;d6;d7;s10;s11;s12;s8;d10;s13s17s18;s13s15;d14;d15;s14;s9;s11s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s20;s23;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;1.4543,-3.4822,0;2.2635,-4.0722,0;;3.2163,1.5672,0;5.1292,2.1857,0;-.3065,.9518,0;1.7673,-2.5325,0;3.0762,-3.4867,0;1.0015,0,0;-1.2577,1.2604,0;1.1805,-1.7228,0;4.0263,-3.7986,0;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;2.7677,-2.5307,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;.9783,-3.6353,0;2.2621,-4.5722,0;-.2944,-.4041,0;4.1822,-3.3235,0;3.8704,-4.2737,0;4.5014,-3.9546,0;2.4186,.7837,0;2.1109,1.7352,0;2.0856,-.7581,0;-2.4761,.7453,0;
Duplicates	CHEMBL5194585
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194585.sdf