CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188587 (2530571)

Formula C₁₈H₂₂N₂O₃S

MW 346.44

InChIKey KMFZUHCOCVUZLE-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

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 0

XLogP3 0

XLogP 4.21

logP 5.279

PSA 106.67

MR 98.2527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.69644

PM7_Total_Energy_ev -3944.01454

PM7_Electronic_Energy_ev -28996.5029

PM7_Dipole_Debye 2.7001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 385.26

PM7_COSMO_Volue_cubic_ang 415.93

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.401

PM7_Global_Hardness_ev 3.7005

PM7_Global_Softness_ev 0.2702337521956492

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -0.925125

PM7_Electrophilicity_ev 3.2806723753546816

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

SMILES c1ccc(cc1)c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC

Canonical_SMILES CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccccc1

InChI 1/C18H22N2O3S/c1-2-3-4-8-11-19-18(23)20-14-12-15(24-16(14)17(21)22)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,22)(H2,19,20,23)/f/h19-21H

InChI_3D 1S/C18H22N2O3S/c1-2-3-4-8-11-19-18(23)20-14-12-15(24-16(14)17(21)22)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,22)(H2,19,20,23)

AuxInfo 1/1/N:13,14,15,16,1,2,3,17,4,5,18,6,7,8,9,10,11,12,20,19,21,23,22,24/E:(6,7)(9,10)(21,22)/F:13,14,15,16,1,2,3,17,4,5,18,6,7,8,9,10,11,12,20,19,23,21,22,24/E:(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s10;;;s13;s14;s15;s16;s17;s8s12;s12s18;d11;d12;s11;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;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;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.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 CHEMBL5188587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.sdf

Formula	C₁₈H₂₂N₂O₃S
MW	346.44
InChIKey	KMFZUHCOCVUZLE-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
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	0
XLogP3	0
XLogP	4.21
logP	5.279
PSA	106.67
MR	98.2527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.69644
PM7_Total_Energy_ev	-3944.01454
PM7_Electronic_Energy_ev	-28996.5029
PM7_Dipole_Debye	2.7001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	385.26
PM7_COSMO_Volue_cubic_ang	415.93
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.401
PM7_Global_Hardness_ev	3.7005
PM7_Global_Softness_ev	0.2702337521956492
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-0.925125
PM7_Electrophilicity_ev	3.2806723753546816
OPENEYE_Name	3-(hexylcarbamoylamino)-5-phenyl-thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c(s2)C(=O)O)NC(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)Nc1cc(sc1C(=O)O)c1ccccc1
InChI	1/C18H22N2O3S/c1-2-3-4-8-11-19-18(23)20-14-12-15(24-16(14)17(21)22)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,22)(H2,19,20,23)/f/h19-21H
InChI_3D	1S/C18H22N2O3S/c1-2-3-4-8-11-19-18(23)20-14-12-15(24-16(14)17(21)22)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,22)(H2,19,20,23)
AuxInfo	1/1/N:13,14,15,16,1,2,3,17,4,5,18,6,7,8,9,10,11,12,20,19,21,23,22,24/E:(6,7)(9,10)(21,22)/F:13,14,15,16,1,2,3,17,4,5,18,6,7,8,9,10,11,12,20,19,23,21,22,24/E:(6,7)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s10;;;s13;s14;s15;s16;s17;s8s12;s12s18;d11;d12;s11;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s23;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;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;1.5883,-.8097,0;1.7673,-2.5325,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.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	CHEMBL5188587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188587.sdf