CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101418 (1496)

Formula C₂₃H₂₄N₆O₂S

MW 448.54

InChIKey YFEIJKDAJRFHSE-PMWDVLQYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.7597

PSA 143.17

MR 128.01

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.13441

PM7_Total_Energy_ev -5033.32212

PM7_Electronic_Energy_ev -42098.65154

PM7_Dipole_Debye 1.80389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 467.41

PM7_COSMO_Volue_cubic_ang 524.64

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -4.509

PM7_Electronigativity_ev 4.509

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 2.7304701853344078

OPENEYE_Name ~{N}-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

SMILES c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)sc(n4)N

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)sc(n2)N

InChI 1/C23H24N6O2S/c1-15-12-27-21(25-10-9-16-5-3-2-4-6-16)22(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-23(24)28-18/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)/f/h25-26H,24H2

InChI_3D 1S/C23H24N6O2S/c1-15-12-27-21(25-10-9-16-5-3-2-4-6-16)22(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-23(24)28-18/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,15,9,10,11,12,18,16,17,13,27,28,29,25,24,26,31,30,32/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;d14;;s16;;s15;s9;s10;s18;s20;s11d13;s14d16;s15s17s22;s13;s16s23;s18s21;d17;d18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s28;s29;/rC:-6.9356,-3.0188,0;-7.8038,-2.5227,0;-6.0688,-2.5199,0;-7.8054,-1.5175,0;-6.0704,-1.5147,0;;.868,-.4978,0;.868,1.5138,0;-6.9387,-1.0084,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.2152,3.9979,0;-4.3433,3.4979,0;-6.0782,2.493,0;-5.2063,1.993,0;-2.5995,1.4981,0;-3.4802,4.003,0;-6.9403,-.0084,0;-.8675,1.5032,0;-3.467,1.9956,0;-6.9419,.9916,0;2.6938,-.3125,0;-6.0784,3.493,0;-4.3345,2.493,0;4.2858,.5024,0;-6.9434,1.9916,0;-1.735,2.0007,0;-5.2062,.993,0;-2.5966,.4981,0;2.6938,1.3169,0;-6.9348,-3.5188,0;-8.2361,-2.774,0;-5.6358,-2.7699,0;-8.2396,-1.2694,0;-5.6371,-1.2653,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-5.2174,4.4979,0;-3.7328,4.4345,0;-3.2277,3.5714,0;-3.0487,4.2555,0;-7.4403,-.0092,0;-6.4403,-.0076,0;-1.1162,1.0695,0;-.6188,1.937,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-7.4419,.9908,0;-6.4419,.9924,0;4.5358,.9354,0;4.5358,.0694,0;-7.3768,2.2409,0;-1.7365,2.5007,0;

Duplicates CHEMBL101418

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.sdf

Formula	C₂₃H₂₄N₆O₂S
MW	448.54
InChIKey	YFEIJKDAJRFHSE-PMWDVLQYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.7597
PSA	143.17
MR	128.01
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.13441
PM7_Total_Energy_ev	-5033.32212
PM7_Electronic_Energy_ev	-42098.65154
PM7_Dipole_Debye	1.80389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	467.41
PM7_COSMO_Volue_cubic_ang	524.64
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-4.509
PM7_Electronigativity_ev	4.509
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	2.7304701853344078
OPENEYE_Name	~{N}-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)sc(n4)N
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)sc(n2)N
InChI	1/C23H24N6O2S/c1-15-12-27-21(25-10-9-16-5-3-2-4-6-16)22(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-23(24)28-18/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)/f/h25-26H,24H2
InChI_3D	1S/C23H24N6O2S/c1-15-12-27-21(25-10-9-16-5-3-2-4-6-16)22(31)29(15)14-20(30)26-13-17-7-8-18-19(11-17)32-23(24)28-18/h2-8,11-12H,9-10,13-14H2,1H3,(H2,24,28)(H,25,27)(H,26,30)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,15,9,10,11,12,18,16,17,13,27,28,29,25,24,26,31,30,32/E:(3,4)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;d14;;s16;;s15;s9;s10;s18;s20;s11d13;s14d16;s15s17s22;s13;s16s23;s18s21;d17;d18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s28;s29;/rC:-6.9356,-3.0188,0;-7.8038,-2.5227,0;-6.0688,-2.5199,0;-7.8054,-1.5175,0;-6.0704,-1.5147,0;;.868,-.4978,0;.868,1.5138,0;-6.9387,-1.0084,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-5.2152,3.9979,0;-4.3433,3.4979,0;-6.0782,2.493,0;-5.2063,1.993,0;-2.5995,1.4981,0;-3.4802,4.003,0;-6.9403,-.0084,0;-.8675,1.5032,0;-3.467,1.9956,0;-6.9419,.9916,0;2.6938,-.3125,0;-6.0784,3.493,0;-4.3345,2.493,0;4.2858,.5024,0;-6.9434,1.9916,0;-1.735,2.0007,0;-5.2062,.993,0;-2.5966,.4981,0;2.6938,1.3169,0;-6.9348,-3.5188,0;-8.2361,-2.774,0;-5.6358,-2.7699,0;-8.2396,-1.2694,0;-5.6371,-1.2653,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-5.2174,4.4979,0;-3.7328,4.4345,0;-3.2277,3.5714,0;-3.0487,4.2555,0;-7.4403,-.0092,0;-6.4403,-.0076,0;-1.1162,1.0695,0;-.6188,1.937,0;-3.7158,1.5618,0;-3.2183,2.4293,0;-7.4419,.9908,0;-6.4419,.9924,0;4.5358,.9354,0;4.5358,.0694,0;-7.3768,2.2409,0;-1.7365,2.5007,0;
Duplicates	CHEMBL101418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101418.sdf