CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186360 (2528213)

Formula C₁₉H₂₁F₃N₂O₃S

MW 414.45

InChIKey VASQWRWBOYDDAC-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 6.2978

PSA 106.67

MR 103.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.04647

PM7_Total_Energy_ev -5451.1055

PM7_Electronic_Energy_ev -38257.17693

PM7_Dipole_Debye 6.10817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 425.01

PM7_COSMO_Volue_cubic_ang 465.37

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 3.6545220939762326

OPENEYE_Name 3-(hexylcarbamoylamino)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid

SMILES c1cc(cc(c1)C(F)(F)F)c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC

Canonical_SMILES CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1cccc(c1)C(F)(F)F

InChI 1/C19H21F3N2O3S/c1-2-3-4-5-9-23-18(27)24-14-11-15(28-16(14)17(25)26)12-7-6-8-13(10-12)19(20,21)22/h6-8,10-11H,2-5,9H2,1H3,(H,25,26)(H2,23,24,27)/f/h23-25H

InChI_3D 1S/C19H21F3N2O3S/c1-2-3-4-5-9-23-18(27)24-14-11-15(28-16(14)17(25)26)12-7-6-8-13(10-12)19(20,21)22/h6-8,10-11H,2-5,9H2,1H3,(H,25,26)(H2,23,24,27)

AuxInfo 1/1/N:13,14,15,16,17,1,2,3,18,4,5,6,7,8,9,10,11,12,19,25,26,27,21,20,22,24,23,28/E:(20,21,22)(25,26)/F:13,14,15,16,17,1,2,3,18,4,5,6,7,8,9,10,11,12,19,25,26,27,21,20,24,22,23,28/E:(20,21,22)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5s6;d8;s10;;;s13;s14;s15;s16;s17;s7;s8s12;s12s18;d11;d12;s11;s19;s19;s19;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s24;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;-2.4232,2.5577,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;-2.6329,3.5355,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;-3.6107,3.3258,0;-1.6552,3.7452,0;-2.8427,4.5133,0;.5008,1.5426,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-1.0966,2.5774,0;-.2944,-.4041,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;

Duplicates CHEMBL5186360

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.sdf

Formula	C₁₉H₂₁F₃N₂O₃S
MW	414.45
InChIKey	VASQWRWBOYDDAC-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	6.2978
PSA	106.67
MR	103.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.04647
PM7_Total_Energy_ev	-5451.1055
PM7_Electronic_Energy_ev	-38257.17693
PM7_Dipole_Debye	6.10817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	425.01
PM7_COSMO_Volue_cubic_ang	465.37
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	3.6545220939762326
OPENEYE_Name	3-(hexylcarbamoylamino)-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
SMILES	c1cc(cc(c1)C(F)(F)F)c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1cccc(c1)C(F)(F)F
InChI	1/C19H21F3N2O3S/c1-2-3-4-5-9-23-18(27)24-14-11-15(28-16(14)17(25)26)12-7-6-8-13(10-12)19(20,21)22/h6-8,10-11H,2-5,9H2,1H3,(H,25,26)(H2,23,24,27)/f/h23-25H
InChI_3D	1S/C19H21F3N2O3S/c1-2-3-4-5-9-23-18(27)24-14-11-15(28-16(14)17(25)26)12-7-6-8-13(10-12)19(20,21)22/h6-8,10-11H,2-5,9H2,1H3,(H,25,26)(H2,23,24,27)
AuxInfo	1/1/N:13,14,15,16,17,1,2,3,18,4,5,6,7,8,9,10,11,12,19,25,26,27,21,20,22,24,23,28/E:(20,21,22)(25,26)/F:13,14,15,16,17,1,2,3,18,4,5,6,7,8,9,10,11,12,19,25,26,27,21,20,24,22,23,28/E:(20,21,22)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5s6;d8;s10;;;s13;s14;s15;s16;s17;s7;s8s12;s12s18;d11;d12;s11;s19;s19;s19;s9s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;s24;/rC:-2.9541,.8965,0;-2.0015,.592,0;-3.1649,1.8794,0;-1.4685,2.2433,0;;-1.2577,1.2604,0;-2.4232,2.5577,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;7.7352,-1.9125,0;6.7405,-2.0159,0;5.7459,-2.1192,0;4.7512,-2.2225,0;3.7566,-2.3258,0;2.7619,-2.4292,0;-2.6329,3.5355,0;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;-3.6107,3.3258,0;-1.6552,3.7452,0;-2.8427,4.5133,0;.5008,1.5426,0;-3.3246,.5607,0;-1.8967,.1032,0;-3.6412,2.0316,0;-1.0966,2.5774,0;-.2944,-.4041,0;7.7868,-2.4099,0;7.6835,-1.4152,0;8.2325,-1.8609,0;6.6889,-1.5185,0;6.7922,-2.5132,0;5.6942,-1.6219,0;5.7975,-2.6165,0;4.6996,-1.7252,0;4.8029,-2.7198,0;3.7049,-1.8285,0;3.8082,-2.8232,0;2.7103,-1.9319,0;2.8136,-2.9265,0;2.0856,-.7581,0;1.5634,-2.989,0;2.9498,2.3912,0;
Duplicates	CHEMBL5186360
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186360.sdf