CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12186_p0 (9928)

Formula C₂₆H₂₄N₆O₂S₂

MW 516.63

InChIKey LAMQVIQMVKWXOC-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.18

logP 4.9851

PSA 141.13

MR 146.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.7288

PM7_Total_Energy_ev -5576.37771

PM7_Electronic_Energy_ev -51635.29412

PM7_Dipole_Debye 10.81469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.429

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 484.82

PM7_COSMO_Volue_cubic_ang 578.1

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 8.429

PM7_Energy_Gap_ev 7.01

PM7_Global_Hardness_ev 3.505

PM7_Global_Softness_ev 0.28530670470756064

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -0.87625

PM7_Electrophilicity_ev 3.4587412268188302

OPENEYE_Name 4-methyl-~{N}-[2-[3-(morpholinomethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-(3-pyridyl)thiazole-5-carboxamide

SMILES c1ccc(c(c1)c2cn3c(n2)scc3CN4CCOCC4)NC(=O)c5c(nc(s5)c6cccnc6)C

Canonical_SMILES O=C(c1sc(nc1C)c1cccnc1)Nc1ccccc1c1cn2c(n1)scc2CN1CCOCC1

InChI 1/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)

AuxInfo 1/1/N:25,1,2,3,5,4,6,7,21,22,23,24,8,26,9,18,15,10,19,11,12,13,14,20,16,17,27,29,32,28,31,30,33,34,36,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;s5d8;d4;d6s11;d9s11;;d14;s10;;;d18;s14;;;s21;s22;s15;s19;d7s8;s13d17;s15d16;s9s17s19;s21s22s26;s12s20;d20;s23s24;s14s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;/rC:-2.4961,.8834,0;-3.0051,.0226,0;-1.8381,-7.4436,0;-1.4961,.8788,0;-1.7235,-6.4501,0;-2.509,-.8517,0;-1.0292,-8.0403,0;.0007,-6.6441,0;.5842,-.8118,0;-.8082,-6.0474,0;-1,.0045,0;-1.5039,-.8651,0;;-1.0234,-3.4669,0;-.0293,-3.5758,0;-.698,-5.0535,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;-1.5169,-2.5971,0;4.0724,-2.9363,0;2.4196,-3.464,0;4.3782,-3.8938,0;2.7254,-4.4216,0;.6441,-2.8366,0;2.7905,-1.7736,0;-.1057,-7.6436,0;.5915,.8064,0;.1719,-4.5568,0;1.5367,-.5071,0;3.0947,-2.7262,0;-1.0104,-1.7349,0;-2.5169,-2.5897,0;3.7062,-4.6413,0;-1.4399,-4.3763,0;2.4944,.797,0;-2.7428,1.3183,0;-3.505,.0271,0;-2.2967,-7.643,0;-1.2434,1.3103,0;-2.1259,-6.1533,0;-2.7635,-1.2821,0;-1.0865,-8.537,0;.4583,-6.4426,0;.4275,-1.2866,0;3.5782,-.0174,0;4.0914,-2.4366,0;4.5678,-2.8687,0;1.9767,-3.6961,0;2.1146,-3.0679,0;4.8204,-3.6605,0;4.6856,-4.2882,0;2.7035,-4.9211,0;2.2298,-4.4877,0;1.0137,-3.1733,0;.2744,-2.4999,0;.9808,-2.4669,0;3.2668,-1.6215,0;2.3142,-1.9257,0;-.5105,-1.7386,0;

Duplicates DB12186_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.sdf

Formula	C₂₆H₂₄N₆O₂S₂
MW	516.63
InChIKey	LAMQVIQMVKWXOC-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.18
logP	4.9851
PSA	141.13
MR	146.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.7288
PM7_Total_Energy_ev	-5576.37771
PM7_Electronic_Energy_ev	-51635.29412
PM7_Dipole_Debye	10.81469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.429
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	484.82
PM7_COSMO_Volue_cubic_ang	578.1
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	8.429
PM7_Energy_Gap_ev	7.01
PM7_Global_Hardness_ev	3.505
PM7_Global_Softness_ev	0.28530670470756064
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-0.87625
PM7_Electrophilicity_ev	3.4587412268188302
OPENEYE_Name	4-methyl-~{N}-[2-[3-(morpholinomethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]-2-(3-pyridyl)thiazole-5-carboxamide
SMILES	c1ccc(c(c1)c2cn3c(n2)scc3CN4CCOCC4)NC(=O)c5c(nc(s5)c6cccnc6)C
Canonical_SMILES	O=C(c1sc(nc1C)c1cccnc1)Nc1ccccc1c1cn2c(n1)scc2CN1CCOCC1
InChI	1/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)
AuxInfo	1/1/N:25,1,2,3,5,4,6,7,21,22,23,24,8,26,9,18,15,10,19,11,12,13,14,20,16,17,27,29,32,28,31,30,33,34,36,35/E:(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;s5d8;d4;d6s11;d9s11;;d14;s10;;;d18;s14;;;s21;s22;s15;s19;d7s8;s13d17;s15d16;s9s17s19;s21s22s26;s12s20;d20;s23s24;s14s16;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s32;/rC:-2.4961,.8834,0;-3.0051,.0226,0;-1.8381,-7.4436,0;-1.4961,.8788,0;-1.7235,-6.4501,0;-2.509,-.8517,0;-1.0292,-8.0403,0;.0007,-6.6441,0;.5842,-.8118,0;-.8082,-6.0474,0;-1,.0045,0;-1.5039,-.8651,0;;-1.0234,-3.4669,0;-.0293,-3.5758,0;-.698,-5.0535,0;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;-1.5169,-2.5971,0;4.0724,-2.9363,0;2.4196,-3.464,0;4.3782,-3.8938,0;2.7254,-4.4216,0;.6441,-2.8366,0;2.7905,-1.7736,0;-.1057,-7.6436,0;.5915,.8064,0;.1719,-4.5568,0;1.5367,-.5071,0;3.0947,-2.7262,0;-1.0104,-1.7349,0;-2.5169,-2.5897,0;3.7062,-4.6413,0;-1.4399,-4.3763,0;2.4944,.797,0;-2.7428,1.3183,0;-3.505,.0271,0;-2.2967,-7.643,0;-1.2434,1.3103,0;-2.1259,-6.1533,0;-2.7635,-1.2821,0;-1.0865,-8.537,0;.4583,-6.4426,0;.4275,-1.2866,0;3.5782,-.0174,0;4.0914,-2.4366,0;4.5678,-2.8687,0;1.9767,-3.6961,0;2.1146,-3.0679,0;4.8204,-3.6605,0;4.6856,-4.2882,0;2.7035,-4.9211,0;2.2298,-4.4877,0;1.0137,-3.1733,0;.2744,-2.4999,0;.9808,-2.4669,0;3.2668,-1.6215,0;2.3142,-1.9257,0;-.5105,-1.7386,0;
Duplicates	DB12186_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12186_p0.sdf