CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17057_p0 (13312)

Formula C₂₅H₂₃N₇OS

MW 469.56

InChIKey IASPBORHOMBZMY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.0032

PSA 115.69

MR 141.423

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.06361

PM7_Total_Energy_ev -5153.6462

PM7_Electronic_Energy_ev -49897.8965

PM7_Dipole_Debye 7.18484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -1.877

PM7_COSMO_Area_square_ang 422.58

PM7_COSMO_Volue_cubic_ang 553.58

PM7_Electron_Affinity_ev 1.877

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 6.781

PM7_Global_Hardness_ev 3.3905

PM7_Global_Softness_ev 0.2949417490045716

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -0.847625

PM7_Electrophilicity_ev 4.091808914614363

OPENEYE_Name ~{N}-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide

SMILES c1ccc(c(c1)c2cn3c(n2)scc3CN4CCNCC4)NC(=O)c5cnc6ccccc6n5

Canonical_SMILES O=C(c1cnc2c(n1)cccc2)Nc1ccccc1c1cn2c(n1)scc2CN1CCNCC1

InChI 1/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)/f/h29H

InChI_3D 1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)

AuxInfo 1/1/N:1,4,2,3,5,8,6,7,21,22,23,24,9,25,10,18,19,11,14,12,13,16,15,20,17,30,26,27,32,28,31,29,33,34/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;;d5;d6;d7s12;d8s11;d10s11;s9;;;d18;s16;;;s21;s22;s19;d9s12;s13d16;s15d17;s10s17s19;s21s22;s23s24s25;s14s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s32;/rC:7.8138,-2.5092,0;;0,-1.0057,0;6.9491,-3.0116,0;7.8168,-1.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0786,-2.5089,0;3.4735,.0022,0;7.7603,.5789,0;6.9463,-1.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0728,-1.5038,0;6.9494,-.0065,0;3.4748,-1.0035,0;6.4541,1.5341,0;6.9597,3.0717,0;7.7667,2.481,0;4.3408,-1.5036,0;11.3764,2.7285,0;10.8462,4.3804,0;10.4193,2.4214,0;9.8892,4.0732,0;8.7189,2.7866,0;2.6012,.5067,0;2.6038,-1.5046,0;6.1421,.5838,0;7.4542,1.531,0;11.5851,3.7065,0;9.671,3.0922,0;5.2069,-1.0037,0;4.3407,-2.5036,0;6.1487,2.4867,0;8.2467,-2.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9498,-3.5116,0;8.2502,-1.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6463,-2.7602,0;3.9064,.2523,0;8.2354,.4229,0;6.9615,3.5717,0;11.876,2.7102,0;11.4446,2.2332,0;10.6135,4.8229,0;11.2419,4.686,0;10.6533,1.9795,0;10.0254,2.1135,0;9.3896,4.0944,0;9.8223,4.5687,0;8.5661,3.2627,0;8.8717,2.3105,0;12.0612,3.8593,0;5.2069,-.5037,0;

Duplicates DB17057_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.sdf

Formula	C₂₅H₂₃N₇OS
MW	469.56
InChIKey	IASPBORHOMBZMY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.0032
PSA	115.69
MR	141.423
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.06361
PM7_Total_Energy_ev	-5153.6462
PM7_Electronic_Energy_ev	-49897.8965
PM7_Dipole_Debye	7.18484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-1.877
PM7_COSMO_Area_square_ang	422.58
PM7_COSMO_Volue_cubic_ang	553.58
PM7_Electron_Affinity_ev	1.877
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	6.781
PM7_Global_Hardness_ev	3.3905
PM7_Global_Softness_ev	0.2949417490045716
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-0.847625
PM7_Electrophilicity_ev	4.091808914614363
OPENEYE_Name	~{N}-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide
SMILES	c1ccc(c(c1)c2cn3c(n2)scc3CN4CCNCC4)NC(=O)c5cnc6ccccc6n5
Canonical_SMILES	O=C(c1cnc2c(n1)cccc2)Nc1ccccc1c1cn2c(n1)scc2CN1CCNCC1
InChI	1/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)/f/h29H
InChI_3D	1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
AuxInfo	1/1/N:1,4,2,3,5,8,6,7,21,22,23,24,9,25,10,18,19,11,14,12,13,16,15,20,17,30,26,27,32,28,31,29,33,34/E:(9,10)(11,12)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;;;d5;d6;d7s12;d8s11;d10s11;s9;;;d18;s16;;;s21;s22;s19;d9s12;s13d16;s15d17;s10s17s19;s21s22;s23s24s25;s14s20;d20;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;s32;/rC:7.8138,-2.5092,0;;0,-1.0057,0;6.9491,-3.0116,0;7.8168,-1.5092,0;.8679,.5078,0;.8679,-1.5035,0;6.0786,-2.5089,0;3.4735,.0022,0;7.7603,.5789,0;6.9463,-1.0065,0;1.7358,0,0;1.7371,-1.0057,0;6.0728,-1.5038,0;6.9494,-.0065,0;3.4748,-1.0035,0;6.4541,1.5341,0;6.9597,3.0717,0;7.7667,2.481,0;4.3408,-1.5036,0;11.3764,2.7285,0;10.8462,4.3804,0;10.4193,2.4214,0;9.8892,4.0732,0;8.7189,2.7866,0;2.6012,.5067,0;2.6038,-1.5046,0;6.1421,.5838,0;7.4542,1.531,0;11.5851,3.7065,0;9.671,3.0922,0;5.2069,-1.0037,0;4.3407,-2.5036,0;6.1487,2.4867,0;8.2467,-2.7593,0;-.4337,.2487,0;-.4327,-1.2563,0;6.9498,-3.5116,0;8.2502,-1.2599,0;.8679,1.0078,0;.8677,-2.0035,0;5.6463,-2.7602,0;3.9064,.2523,0;8.2354,.4229,0;6.9615,3.5717,0;11.876,2.7102,0;11.4446,2.2332,0;10.6135,4.8229,0;11.2419,4.686,0;10.6533,1.9795,0;10.0254,2.1135,0;9.3896,4.0944,0;9.8223,4.5687,0;8.5661,3.2627,0;8.8717,2.3105,0;12.0612,3.8593,0;5.2069,-.5037,0;
Duplicates	DB17057_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17057_p0.sdf