CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195286 (2537982)

Formula C₂₀H₂₅N₇O₂S

MW 427.52

InChIKey WEOYHGVBINLDNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.0175

PSA 107.98

MR 124.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.8384

PM7_Total_Energy_ev -4863.01574

PM7_Electronic_Energy_ev -41485.89241

PM7_Dipole_Debye 3.19182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 430.63

PM7_COSMO_Volue_cubic_ang 482.04

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 2.682100045937787

OPENEYE_Name 6-(4,6-dimorpholino-1,3,5-triazin-2-yl)-~{N},~{N}-dimethyl-1,3-benzothiazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)sc(n2)N(C)C

Canonical_SMILES CN(c1nc2c(s1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C

InChI 1/C20H25N7O2S/c1-25(2)20-21-15-4-3-14(13-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3

InChI_3D 1S/C20H25N7O2S/c1-25(2)20-21-15-4-3-14(13-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,21,22,23,24,27,25,26,28,29,30/E:(1,2)(5,6,7,8)(9,10,11,12)(18,19)(22,23)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;;;s11;s12;s13;s14;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s19s20;s15s16;s17s18;s6s10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;-2.6025,4.5034,0;-.8675,4.5034,0;-3.47,.0058,0;-4.3331,1.5109,0;-2.6025,5.5086,0;-.8675,5.5086,0;-4.342,-.4943,0;-5.2051,1.0108,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-3.47,1.0058,0;4.2858,.5024,0;-1.735,6.0163,0;-5.214,.0057,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-2.7726,4.0333,0;-3.095,4.5898,0;-.375,4.5898,0;-.6974,4.0333,0;-2.9775,.0921,0;-3.3,-.4644,0;-4.653,1.8951,0;-4.0098,1.8923,0;-3.0947,5.4208,0;-2.7754,5.9778,0;-.6947,5.9778,0;-.3753,5.4208,0;-4.021,-.8776,0;-4.6631,-.8776,0;-5.6981,.9274,0;-5.3738,1.4815,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;

Duplicates CHEMBL5195286

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.sdf

Formula	C₂₀H₂₅N₇O₂S
MW	427.52
InChIKey	WEOYHGVBINLDNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.0175
PSA	107.98
MR	124.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.8384
PM7_Total_Energy_ev	-4863.01574
PM7_Electronic_Energy_ev	-41485.89241
PM7_Dipole_Debye	3.19182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	430.63
PM7_COSMO_Volue_cubic_ang	482.04
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	2.682100045937787
OPENEYE_Name	6-(4,6-dimorpholino-1,3,5-triazin-2-yl)-~{N},~{N}-dimethyl-1,3-benzothiazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CCOCC5)sc(n2)N(C)C
Canonical_SMILES	CN(c1nc2c(s1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)C
InChI	1/C20H25N7O2S/c1-25(2)20-21-15-4-3-14(13-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3
InChI_3D	1S/C20H25N7O2S/c1-25(2)20-21-15-4-3-14(13-16(15)30-20)17-22-18(26-5-9-28-10-6-26)24-19(23-17)27-7-11-29-12-8-27/h3-4,13H,5-12H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,8,9,10,21,22,23,24,27,25,26,28,29,30/E:(1,2)(5,6,7,8)(9,10,11,12)(18,19)(22,23)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;;;;;s11;s12;s13;s14;;;s5d10;d7s8;s7d9;d8s9;s8s11s12;s9s13s14;s10s19s20;s15s16;s17s18;s6s10;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;-2.6025,4.5034,0;-.8675,4.5034,0;-3.47,.0058,0;-4.3331,1.5109,0;-2.6025,5.5086,0;-.8675,5.5086,0;-4.342,-.4943,0;-5.2051,1.0108,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-3.47,1.0058,0;4.2858,.5024,0;-1.735,6.0163,0;-5.214,.0057,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;.868,2.0138,0;-2.7726,4.0333,0;-3.095,4.5898,0;-.375,4.5898,0;-.6974,4.0333,0;-2.9775,.0921,0;-3.3,-.4644,0;-4.653,1.8951,0;-4.0098,1.8923,0;-3.0947,5.4208,0;-2.7754,5.9778,0;-.6947,5.9778,0;-.3753,5.4208,0;-4.021,-.8776,0;-4.6631,-.8776,0;-5.6981,.9274,0;-5.3738,1.4815,0;4.3527,1.6184,0;5.0357,1.8014,0;5.2188,1.1184,0;4.3529,-.6137,0;5.2188,-.1136,0;5.0359,-.7966,0;
Duplicates	CHEMBL5195286
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195286.sdf