CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185735 (2527534)

Formula C₁₂H₁₈N₂O₃S

MW 270.35

InChIKey SFHFPVOIQWPFJY-GAKSAGRZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

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 2.41

logP 3.612

PSA 106.67

MR 72.8167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.46774

PM7_Total_Energy_ev -3153.16008

PM7_Electronic_Energy_ev -20226.05249

PM7_Dipole_Debye 3.13813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 307.86

PM7_COSMO_Volue_cubic_ang 324.01

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -4.8875

PM7_Electronigativity_ev 4.8875

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.14849825359167

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

SMILES c1csc(c1NC(=O)NCCCCCC)C(=O)O

Canonical_SMILES CCCCCCNC(=O)Nc1ccsc1C(=O)O

InChI 1/C12H18N2O3S/c1-2-3-4-5-7-13-12(17)14-9-6-8-18-10(9)11(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)(H2,13,14,17)/f/h13-15H

InChI_3D 1S/C12H18N2O3S/c1-2-3-4-5-7-13-12(17)14-9-6-8-18-10(9)11(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)(H2,13,14,17)

AuxInfo 1/1/N:7,8,9,10,11,1,12,2,3,4,5,6,14,13,15,17,16,18/E:(15,16)/F:7,8,9,10,11,1,12,2,3,4,5,6,14,13,17,15,16,18/rA:36nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;;s7;s8;s9;s10;s11;s3s6;s6s12;d5;d6;s5;s2s4;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-2.2612,-7.3044,0;-1.8534,-6.3914,0;-1.4455,-5.4783,0;-1.0377,-4.5653,0;-.6299,-3.6522,0;-.222,-2.7392,0;1.5883,-.8097,0;.1858,-1.8261,0;2.4741,2.2373,0;1.7673,-2.5325,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;-1.8047,-7.5084,0;-2.7177,-7.1005,0;-2.4651,-7.761,0;-2.3099,-6.1875,0;-1.3968,-6.5953,0;-1.9021,-5.2744,0;-.989,-5.6822,0;-1.4942,-4.3614,0;-.5812,-4.7692,0;-1.0864,-3.4483,0;-.1733,-3.8561,0;.2345,-2.9431,0;-.6785,-2.5352,0;2.0856,-.7581,0;-.1076,-1.4212,0;3.4827,.7432,0;

Duplicates CHEMBL5185735

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.sdf

Formula	C₁₂H₁₈N₂O₃S
MW	270.35
InChIKey	SFHFPVOIQWPFJY-GAKSAGRZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
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	2.41
logP	3.612
PSA	106.67
MR	72.8167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.46774
PM7_Total_Energy_ev	-3153.16008
PM7_Electronic_Energy_ev	-20226.05249
PM7_Dipole_Debye	3.13813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	307.86
PM7_COSMO_Volue_cubic_ang	324.01
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-4.8875
PM7_Electronigativity_ev	4.8875
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.14849825359167
OPENEYE_Name	3-(hexylcarbamoylamino)thiophene-2-carboxylic acid
SMILES	c1csc(c1NC(=O)NCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCNC(=O)Nc1ccsc1C(=O)O
InChI	1/C12H18N2O3S/c1-2-3-4-5-7-13-12(17)14-9-6-8-18-10(9)11(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)(H2,13,14,17)/f/h13-15H
InChI_3D	1S/C12H18N2O3S/c1-2-3-4-5-7-13-12(17)14-9-6-8-18-10(9)11(15)16/h6,8H,2-5,7H2,1H3,(H,15,16)(H2,13,14,17)
AuxInfo	1/1/N:7,8,9,10,11,1,12,2,3,4,5,6,14,13,15,17,16,18/E:(15,16)/F:7,8,9,10,11,1,12,2,3,4,5,6,14,13,17,15,16,18/rA:36nCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;;s7;s8;s9;s10;s11;s3s6;s6s12;d5;d6;s5;s2s4;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-2.2612,-7.3044,0;-1.8534,-6.3914,0;-1.4455,-5.4783,0;-1.0377,-4.5653,0;-.6299,-3.6522,0;-.222,-2.7392,0;1.5883,-.8097,0;.1858,-1.8261,0;2.4741,2.2373,0;1.7673,-2.5325,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;-1.8047,-7.5084,0;-2.7177,-7.1005,0;-2.4651,-7.761,0;-2.3099,-6.1875,0;-1.3968,-6.5953,0;-1.9021,-5.2744,0;-.989,-5.6822,0;-1.4942,-4.3614,0;-.5812,-4.7692,0;-1.0864,-3.4483,0;-.1733,-3.8561,0;.2345,-2.9431,0;-.6785,-2.5352,0;2.0856,-.7581,0;-.1076,-1.4212,0;3.4827,.7432,0;
Duplicates	CHEMBL5185735
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185735.sdf