CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07406_p0 (6847)

Formula C₂₁H₂₄N₆O₃S

MW 440.52

InChIKey QWFFPYQWUWLDBV-QFRPWYMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.8077

PSA 147.46

MR 123.068

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.25032

PM7_Total_Energy_ev -5082.60024

PM7_Electronic_Energy_ev -41490.02407

PM7_Dipole_Debye 6.67174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.406

PM7_COSMO_Area_square_ang 452.07

PM7_COSMO_Volue_cubic_ang 505.45

PM7_Electron_Affinity_ev 1.406

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -5.0395

PM7_Electronigativity_ev 5.0395

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.494779172973717

OPENEYE_Name ~{N}-[2-(dimethylamino)ethyl]-2-[[(4~{R})-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl]amino]thiazole-4-carboxamide

SMILES c1cc2c(cc1C(=O)Nc3nc(cs3)C(=O)NCCN(C)C)c4c([nH]2)C(=O)NCC4C

Canonical_SMILES CN(CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)c1[C@@H](C)CNC(=O)c1[nH]2)C

InChI 1/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/f/h22-23,26H

InChI_3D 1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,20,21,3,15,4,16,6,5,8,10,7,9,13,14,12,11,26,24,23,22,25,27,29,30,28,31/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;d4;;s9;s6;s10;;s7s15;s16;;;;s20;s10d11;s8s9;s12s15;s11s13;s14s20;s18s19s21;d12;d13;d14;s4s11;s1;s2;s3;s4;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;/rC:-.3143,.9606,0;.3605,1.7075,0;.9816,-.2059,0;-2.4231,-3.2547,0;1.6513,.5386,0;;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-1.6792,-3.9231,0;-1.0235,-2.4398,0;3.9487,1.7045,0;-.6674,-.7447,0;-1.7814,-4.9179,0;4.3095,.0013,0;3.3258,-.2052,0;2.4765,-.7331,0;-.4671,-9.0739,0;-2.1901,-8.897,0;-1.0732,-6.4985,0;-1.1754,-7.4933,0;-.8138,-3.4192,0;2.1552,2.0893,0;4.6201,.9615,0;-.3561,-1.695,0;-.971,-5.5038,0;-1.2775,-8.4881,0;4.2571,2.6558,0;-1.646,-.5391,0;-2.694,-5.3268,0;-2.0228,-2.3381,0;-.8034,1.0645,0;.2068,2.1833,0;1.1369,-.6812,0;-2.9117,-3.3607,0;4.8046,-.0683,0;4.3263,-.4984,0;3.512,-.6693,0;2.7404,-1.1577,0;2.2125,-.3084,0;2.0518,-.997,0;-.1742,-8.6687,0;-.7601,-9.4791,0;-.0619,-9.3669,0;-1.9857,-9.3532,0;-2.3946,-8.4407,0;-2.6464,-9.1014,0;-1.5706,-6.4474,0;-.5758,-6.5496,0;-.678,-7.5444,0;-1.6727,-7.4422,0;2.1548,2.5893,0;5.109,1.0662,0;.1332,-1.7978,0;-.5147,-5.2993,0;

Duplicates DB07406_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.sdf

Formula	C₂₁H₂₄N₆O₃S
MW	440.52
InChIKey	QWFFPYQWUWLDBV-QFRPWYMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.8077
PSA	147.46
MR	123.068
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.25032
PM7_Total_Energy_ev	-5082.60024
PM7_Electronic_Energy_ev	-41490.02407
PM7_Dipole_Debye	6.67174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.406
PM7_COSMO_Area_square_ang	452.07
PM7_COSMO_Volue_cubic_ang	505.45
PM7_Electron_Affinity_ev	1.406
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-5.0395
PM7_Electronigativity_ev	5.0395
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.494779172973717
OPENEYE_Name	~{N}-[2-(dimethylamino)ethyl]-2-[[(4~{R})-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl]amino]thiazole-4-carboxamide
SMILES	c1cc2c(cc1C(=O)Nc3nc(cs3)C(=O)NCCN(C)C)c4c([nH]2)C(=O)NCC4C
Canonical_SMILES	CN(CCNC(=O)c1csc(n1)NC(=O)c1ccc2c(c1)c1[C@@H](C)CNC(=O)c1[nH]2)C
InChI	1/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/f/h22-23,26H
InChI_3D	1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,20,21,3,15,4,16,6,5,8,10,7,9,13,14,12,11,26,24,23,22,25,27,29,30,28,31/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s5;s2d5;d7;d4;;s9;s6;s10;;s7s15;s16;;;;s20;s10d11;s8s9;s12s15;s11s13;s14s20;s18s19s21;d12;d13;d14;s4s11;s1;s2;s3;s4;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;/rC:-.3143,.9606,0;.3605,1.7075,0;.9816,-.2059,0;-2.4231,-3.2547,0;1.6513,.5386,0;;2.6563,.5419,0;1.3429,1.4971,0;2.9705,1.497,0;-1.6792,-3.9231,0;-1.0235,-2.4398,0;3.9487,1.7045,0;-.6674,-.7447,0;-1.7814,-4.9179,0;4.3095,.0013,0;3.3258,-.2052,0;2.4765,-.7331,0;-.4671,-9.0739,0;-2.1901,-8.897,0;-1.0732,-6.4985,0;-1.1754,-7.4933,0;-.8138,-3.4192,0;2.1552,2.0893,0;4.6201,.9615,0;-.3561,-1.695,0;-.971,-5.5038,0;-1.2775,-8.4881,0;4.2571,2.6558,0;-1.646,-.5391,0;-2.694,-5.3268,0;-2.0228,-2.3381,0;-.8034,1.0645,0;.2068,2.1833,0;1.1369,-.6812,0;-2.9117,-3.3607,0;4.8046,-.0683,0;4.3263,-.4984,0;3.512,-.6693,0;2.7404,-1.1577,0;2.2125,-.3084,0;2.0518,-.997,0;-.1742,-8.6687,0;-.7601,-9.4791,0;-.0619,-9.3669,0;-1.9857,-9.3532,0;-2.3946,-8.4407,0;-2.6464,-9.1014,0;-1.5706,-6.4474,0;-.5758,-6.5496,0;-.678,-7.5444,0;-1.6727,-7.4422,0;2.1548,2.5893,0;5.109,1.0662,0;.1332,-1.7978,0;-.5147,-5.2993,0;
Duplicates	DB07406_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07406_p0.sdf