CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188397 (2530372)

Formula C₁₆H₁₄N₆S₂

MW 354.45

InChIKey LFOFGEUSKPLUCX-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 4.8204

PSA 160.08

MR 100.495

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.51711

PM7_Total_Energy_ev -3623.60028

PM7_Electronic_Energy_ev -27226.12193

PM7_Dipole_Debye 1.66101

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 389

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.2426924605942253

OPENEYE_Name 5-[3-(2-aminothiazol-5-yl)-6,7-dimethyl-quinoxalin-2-yl]thiazol-2-amine

SMILES c1c(c(cc2c1nc(c(n2)c3cnc(s3)N)c4cnc(s4)N)C)C

Canonical_SMILES Nc1ncc(s1)c1nc2cc(C)c(cc2nc1c1cnc(s1)N)C

InChI 1/C16H14N6S2/c1-7-3-9-10(4-8(7)2)22-14(12-6-20-16(18)24-12)13(21-9)11-5-19-15(17)23-11/h3-6H,1-2H3,(H2,17,19)(H2,18,20)/f/h17-18H2

InChI_3D 1S/C16H14N6S2/c1-7-3-9-10(4-8(7)2)22-14(12-6-20-16(18)24-12)13(21-9)11-5-19-15(17)23-11/h3-6H,1-2H3,(H2,17,19)(H2,18,20)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,11,12,9,10,13,14,21,22,17,18,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;;s9;d3s9;d4s10;;;s5;s6;s3d13;s4d14;s7d9;s8d10;s13;s14;s11s13;s12s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s21;s21;s22;s22;/rC:.8679,.5078,0;.8679,-1.5035,0;4.4406,1.4973,0;4.4422,-2.4985,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3408,-1.5036,0;5.9234,.8402,0;5.9248,-1.8411,0;-.8675,.4975,0;-.8653,-1.5069,0;5.42,1.7062,0;5.4216,-2.7072,0;2.6012,.5067,0;2.6038,-1.5046,0;6.9181,.7376,0;6.9195,-1.7384,0;5.252,.0931,0;5.2533,-1.0941,0;.8679,1.0078,0;.8677,-2.0035,0;4.0684,1.8312,0;4.07,-2.8324,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;7.1224,.2813,0;7.2112,1.1427,0;7.1237,-1.282,0;7.2127,-2.1435,0;

Duplicates CHEMBL5188397

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.sdf

Formula	C₁₆H₁₄N₆S₂
MW	354.45
InChIKey	LFOFGEUSKPLUCX-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	4.8204
PSA	160.08
MR	100.495
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.51711
PM7_Total_Energy_ev	-3623.60028
PM7_Electronic_Energy_ev	-27226.12193
PM7_Dipole_Debye	1.66101
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	389
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.2426924605942253
OPENEYE_Name	5-[3-(2-aminothiazol-5-yl)-6,7-dimethyl-quinoxalin-2-yl]thiazol-2-amine
SMILES	c1c(c(cc2c1nc(c(n2)c3cnc(s3)N)c4cnc(s4)N)C)C
Canonical_SMILES	Nc1ncc(s1)c1nc2cc(C)c(cc2nc1c1cnc(s1)N)C
InChI	1/C16H14N6S2/c1-7-3-9-10(4-8(7)2)22-14(12-6-20-16(18)24-12)13(21-9)11-5-19-15(17)23-11/h3-6H,1-2H3,(H2,17,19)(H2,18,20)/f/h17-18H2
InChI_3D	1S/C16H14N6S2/c1-7-3-9-10(4-8(7)2)22-14(12-6-20-16(18)24-12)13(21-9)11-5-19-15(17)23-11/h3-6H,1-2H3,(H2,17,19)(H2,18,20)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,11,12,9,10,13,14,21,22,17,18,19,20,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNNNSSHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;;s9;d3s9;d4s10;;;s5;s6;s3d13;s4d14;s7d9;s8d10;s13;s14;s11s13;s12s14;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s21;s21;s22;s22;/rC:.8679,.5078,0;.8679,-1.5035,0;4.4406,1.4973,0;4.4422,-2.4985,0;;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;4.3394,.5024,0;4.3408,-1.5036,0;5.9234,.8402,0;5.9248,-1.8411,0;-.8675,.4975,0;-.8653,-1.5069,0;5.42,1.7062,0;5.4216,-2.7072,0;2.6012,.5067,0;2.6038,-1.5046,0;6.9181,.7376,0;6.9195,-1.7384,0;5.252,.0931,0;5.2533,-1.0941,0;.8679,1.0078,0;.8677,-2.0035,0;4.0684,1.8312,0;4.07,-2.8324,0;-.6187,.9312,0;-1.1162,.0638,0;-1.3012,.7462,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;-.6147,-1.9396,0;7.1224,.2813,0;7.2112,1.1427,0;7.1237,-1.282,0;7.2127,-2.1435,0;
Duplicates	CHEMBL5188397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188397.sdf