CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198060 (2540969)

Formula C₁₈H₁₉N₃O₃S₂

MW 389.49

InChIKey XRFIYKARWJDNGK-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 4

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 4.32

logP 5.2808

PSA 141.79

MR 104.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.40337

PM7_Total_Energy_ev -4263.99443

PM7_Electronic_Energy_ev -30318.93693

PM7_Dipole_Debye 3.11204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -1.508

PM7_COSMO_Area_square_ang 409.34

PM7_COSMO_Volue_cubic_ang 449.05

PM7_Electron_Affinity_ev 1.508

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 3.56277673525576

OPENEYE_Name 2-[[5-(4-butylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-3-carboxylic acid

SMILES c1cc(ccc1CCCC)Nc2nnc(s2)SCc3c(cco3)C(=O)O

Canonical_SMILES CCCCc1ccc(cc1)Nc1nnc(s1)SCc1occc1C(=O)O

InChI 1/C18H19N3O3S2/c1-2-3-4-12-5-7-13(8-6-12)19-17-20-21-18(26-17)25-11-15-14(16(22)23)9-10-24-15/h5-10H,2-4,11H2,1H3,(H,19,20)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H19N3O3S2/c1-2-3-4-12-5-7-13(8-6-12)19-17-20-21-18(26-17)25-11-15-14(16(22)23)9-10-24-15/h5-10H,2-4,11H2,1H3,(H,19,20)(H,22,23)

AuxInfo 1/1/N:14,17,18,15,1,2,3,4,5,6,16,8,9,7,10,13,11,12,21,19,20,22,24,23,26,25/E:(5,6)(7,8)(22,23)/F:14,17,18,15,1,2,3,4,5,6,16,8,9,7,10,13,11,12,21,19,20,24,22,23,26,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;;s7;;s8;s10;s14;s15s17;d11;d12s19;s9s11;d13;s6s10;s13;s11s12;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:2.2352,-2.0203,0;3.398,-.7325,0;1.4891,-1.3466,0;2.6519,-.0589,0;-4.8668,-2.4354,0;-5.5353,-1.6918,0;-3.9526,-2.0264,0;3.1858,-1.7098,0;1.6937,-.3625,0;-4.0567,-1.0302,0;;-1.6198,0,0;-3.0863,-2.5259,0;6.1547,-4.3905,0;3.928,-2.38,0;-3.3139,-.3608,0;5.4124,-3.7203,0;4.6702,-3.0501,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-3.0857,-3.5259,0;-5.0397,-.8228,0;-2.2206,-2.0253,0;-.8125,.5908,0;-2.571,.3086,0;2.1313,-2.5093,0;3.8739,-.5794,0;1.0139,-1.5018,0;2.758,.4297,0;-4.9705,-2.9245,0;-6.0324,-1.7451,0;6.4897,-4.0194,0;5.8196,-4.7616,0;6.5258,-4.7256,0;4.2631,-2.0089,0;3.5929,-2.7511,0;-3.6486,.0106,0;-2.9791,-.7322,0;5.0774,-4.0914,0;5.7475,-3.3492,0;5.0053,-2.679,0;4.3352,-3.4212,0;1.0561,.7966,0;-1.7874,-2.2751,0;

Duplicates CHEMBL5198060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.sdf

Formula	C₁₈H₁₉N₃O₃S₂
MW	389.49
InChIKey	XRFIYKARWJDNGK-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	4
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	4.32
logP	5.2808
PSA	141.79
MR	104.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.40337
PM7_Total_Energy_ev	-4263.99443
PM7_Electronic_Energy_ev	-30318.93693
PM7_Dipole_Debye	3.11204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-1.508
PM7_COSMO_Area_square_ang	409.34
PM7_COSMO_Volue_cubic_ang	449.05
PM7_Electron_Affinity_ev	1.508
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	3.56277673525576
OPENEYE_Name	2-[[5-(4-butylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]furan-3-carboxylic acid
SMILES	c1cc(ccc1CCCC)Nc2nnc(s2)SCc3c(cco3)C(=O)O
Canonical_SMILES	CCCCc1ccc(cc1)Nc1nnc(s1)SCc1occc1C(=O)O
InChI	1/C18H19N3O3S2/c1-2-3-4-12-5-7-13(8-6-12)19-17-20-21-18(26-17)25-11-15-14(16(22)23)9-10-24-15/h5-10H,2-4,11H2,1H3,(H,19,20)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H19N3O3S2/c1-2-3-4-12-5-7-13(8-6-12)19-17-20-21-18(26-17)25-11-15-14(16(22)23)9-10-24-15/h5-10H,2-4,11H2,1H3,(H,19,20)(H,22,23)
AuxInfo	1/1/N:14,17,18,15,1,2,3,4,5,6,16,8,9,7,10,13,11,12,21,19,20,22,24,23,26,25/E:(5,6)(7,8)(22,23)/F:14,17,18,15,1,2,3,4,5,6,16,8,9,7,10,13,11,12,21,19,20,24,22,23,26,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;;;s7;;s8;s10;s14;s15s17;d11;d12s19;s9s11;d13;s6s10;s13;s11s12;s12s16;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s24;/rC:2.2352,-2.0203,0;3.398,-.7325,0;1.4891,-1.3466,0;2.6519,-.0589,0;-4.8668,-2.4354,0;-5.5353,-1.6918,0;-3.9526,-2.0264,0;3.1858,-1.7098,0;1.6937,-.3625,0;-4.0567,-1.0302,0;;-1.6198,0,0;-3.0863,-2.5259,0;6.1547,-4.3905,0;3.928,-2.38,0;-3.3139,-.3608,0;5.4124,-3.7203,0;4.6702,-3.0501,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-3.0857,-3.5259,0;-5.0397,-.8228,0;-2.2206,-2.0253,0;-.8125,.5908,0;-2.571,.3086,0;2.1313,-2.5093,0;3.8739,-.5794,0;1.0139,-1.5018,0;2.758,.4297,0;-4.9705,-2.9245,0;-6.0324,-1.7451,0;6.4897,-4.0194,0;5.8196,-4.7616,0;6.5258,-4.7256,0;4.2631,-2.0089,0;3.5929,-2.7511,0;-3.6486,.0106,0;-2.9791,-.7322,0;5.0774,-4.0914,0;5.7475,-3.3492,0;5.0053,-2.679,0;4.3352,-3.4212,0;1.0561,.7966,0;-1.7874,-2.2751,0;
Duplicates	CHEMBL5198060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198060.sdf