CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100012 (13)

Formula C₁₆H₁₈N₄OS₂

MW 346.46

InChIKey MPJITOINOMJIJI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.9325

PSA 117.38

MR 94.9917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.26989

PM7_Total_Energy_ev -3600.65293

PM7_Electronic_Energy_ev -27913.46541

PM7_Dipole_Debye 3.81221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 337.56

PM7_COSMO_Volue_cubic_ang 413.32

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 3.1566228617974477

OPENEYE_Name 5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]-~{N}-(3-pyridyl)thiazol-2-amine

SMILES c1cc(cnc1)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C

Canonical_SMILES CC(c1cnc(o1)CSc1cnc(s1)Nc1cccnc1)(C)C

InChI 1/C16H18N4OS2/c1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11/h4-9H,10H2,1-3H3,(H,19,20)/f/h20H

InChI_3D 1S/C16H18N4OS2/c1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11/h4-9H,10H2,1-3H3,(H,19,20)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,15,7,8,10,9,11,16,17,18,19,20,21,23,22/E:(1,2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6;;;;;;s10;s8s12s13s14;d3s4;s5d10;s6d11;s7s11;s8s10;s9s11;s9s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.0782,-2.3043,0;3.6862,1.699,0;.8675,.4975,0;6.1642,-2.7101,0;4.1838,.8315,0;5.9923,-1.0996,0;2.5995,.495,0;4.8251,-4.2166,0;6.7823,-4.6285,0;5.5977,-5.4011,0;5.5853,-.1862,0;5.8037,-4.4225,0;0,2.0104,0;6.9719,-1.3086,0;2.7066,1.4909,0;1.7328,-.0038,0;5.4911,-1.9701,0;3.517,.086,0;5.1783,.7273,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5112,-2.5542,0;3.8902,2.1554,0;4.9281,-3.7273,0;4.7221,-4.7058,0;4.3359,-4.1136,0;6.6793,-5.1178,0;6.8852,-4.1392,0;7.2715,-4.7315,0;5.1084,-5.2981,0;6.087,-5.5041,0;5.4947,-5.8904,0;6.042,.0173,0;5.1286,-.3897,0;1.7321,-.5038,0;

Duplicates CHEMBL100012

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.sdf

Formula	C₁₆H₁₈N₄OS₂
MW	346.46
InChIKey	MPJITOINOMJIJI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.9325
PSA	117.38
MR	94.9917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.26989
PM7_Total_Energy_ev	-3600.65293
PM7_Electronic_Energy_ev	-27913.46541
PM7_Dipole_Debye	3.81221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	337.56
PM7_COSMO_Volue_cubic_ang	413.32
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	3.1566228617974477
OPENEYE_Name	5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]-~{N}-(3-pyridyl)thiazol-2-amine
SMILES	c1cc(cnc1)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C
Canonical_SMILES	CC(c1cnc(o1)CSc1cnc(s1)Nc1cccnc1)(C)C
InChI	1/C16H18N4OS2/c1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11/h4-9H,10H2,1-3H3,(H,19,20)/f/h20H
InChI_3D	1S/C16H18N4OS2/c1-16(2,3)12-8-18-13(21-12)10-22-14-9-19-15(23-14)20-11-5-4-6-17-7-11/h4-9H,10H2,1-3H3,(H,19,20)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,15,7,8,10,9,11,16,17,18,19,20,21,23,22/E:(1,2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNNOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6;;;;;;s10;s8s12s13s14;d3s4;s5d10;s6d11;s7s11;s8s10;s9s11;s9s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;7.0782,-2.3043,0;3.6862,1.699,0;.8675,.4975,0;6.1642,-2.7101,0;4.1838,.8315,0;5.9923,-1.0996,0;2.5995,.495,0;4.8251,-4.2166,0;6.7823,-4.6285,0;5.5977,-5.4011,0;5.5853,-.1862,0;5.8037,-4.4225,0;0,2.0104,0;6.9719,-1.3086,0;2.7066,1.4909,0;1.7328,-.0038,0;5.4911,-1.9701,0;3.517,.086,0;5.1783,.7273,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5112,-2.5542,0;3.8902,2.1554,0;4.9281,-3.7273,0;4.7221,-4.7058,0;4.3359,-4.1136,0;6.6793,-5.1178,0;6.8852,-4.1392,0;7.2715,-4.7315,0;5.1084,-5.2981,0;6.087,-5.5041,0;5.4947,-5.8904,0;6.042,.0173,0;5.1286,-.3897,0;1.7321,-.5038,0;
Duplicates	CHEMBL100012
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100012.sdf