CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06899 (6222)

Formula C₂₀H₂₆N₆O₂S

MW 414.52

InChIKey RMEVNJZCKDVVND-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 3.8421

PSA 152.53

MR 120.073

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.81407

PM7_Total_Energy_ev -4693.89901

PM7_Electronic_Energy_ev -42787.95228

PM7_Dipole_Debye 1.57302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 385.16

PM7_COSMO_Volue_cubic_ang 499.08

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -4.4415

PM7_Electronigativity_ev 4.4415

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 2.4779452644140183

OPENEYE_Name ~{N}-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl]acetamide

SMILES c1cc2c(cc1c3c(nc(nc3N)N)CC)N(C(=O)C(S2)(C)C)CCNC(=O)C

Canonical_SMILES CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(S2)(C)C)N

InChI 1/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)/f/h23H,21-22H2

InChI_3D 1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

AuxInfo 1/1/N:17,14,15,16,18,1,2,20,19,3,12,4,8,6,7,5,9,11,10,13,24,25,26,21,22,23,28,27,29/E:(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s3;s2d6;d5;s5;;;;s11;s12;s13;s13;;s8s17;;s19;s8d10;d9s10;s6s11s19;s9;s10;s12s20;d11;d12;s7s13;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;s26;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;;-1.5143,-.8772,0;1.7371,0,0;1.7358,1.0056,0;-2.3861,-.3771,0;-1.5142,-1.8772,0;-3.2493,-1.882,0;3.4748,.0023,0;1.7375,-3.9988,0;3.4735,1.0079,0;1.7374,-4.9988,0;4.0721,2.6524,0;5.1971,.7051,0;-2.386,1.6229,0;-2.3861,.6229,0;2.6037,-1.4989,0;2.6036,-2.4989,0;-3.2579,-.8771,0;-2.3774,-2.3821,0;2.6038,-.4989,0;-.6467,-2.3747,0;-4.7598,-2.7657,0;2.6036,-3.4989,0;4.3408,-.4978,0;.8715,-3.4988,0;2.6012,1.5123,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;1.2374,-4.9988,0;2.2374,-4.9989,0;1.7374,-5.4988,0;3.6022,2.8234,0;4.5419,2.4813,0;4.2431,3.1222,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-1.886,1.6228,0;-2.886,1.6229,0;-2.386,2.1229,0;-1.8861,.6228,0;-2.8861,.6229,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.1036,-2.4989,0;3.1036,-2.4989,0;-.6453,-2.8747,0;-.2144,-2.1235,0;-5.1942,-2.5182,0;-4.7569,-3.2657,0;3.0366,-3.7489,0;

Duplicates DB06899

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.sdf

Formula	C₂₀H₂₆N₆O₂S
MW	414.52
InChIKey	RMEVNJZCKDVVND-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	3.8421
PSA	152.53
MR	120.073
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.81407
PM7_Total_Energy_ev	-4693.89901
PM7_Electronic_Energy_ev	-42787.95228
PM7_Dipole_Debye	1.57302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	385.16
PM7_COSMO_Volue_cubic_ang	499.08
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-4.4415
PM7_Electronigativity_ev	4.4415
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	2.4779452644140183
OPENEYE_Name	~{N}-[2-[6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl]acetamide
SMILES	c1cc2c(cc1c3c(nc(nc3N)N)CC)N(C(=O)C(S2)(C)C)CCNC(=O)C
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(S2)(C)C)N
InChI	1/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)/f/h23H,21-22H2
InChI_3D	1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
AuxInfo	1/1/N:17,14,15,16,18,1,2,20,19,3,12,4,8,6,7,5,9,11,10,13,24,25,26,21,22,23,28,27,29/E:(3,4)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;s3;s2d6;d5;s5;;;;s11;s12;s13;s13;;s8s17;;s19;s8d10;d9s10;s6s11s19;s9;s10;s12s20;d11;d12;s7s13;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s24;s25;s25;s26;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;;-1.5143,-.8772,0;1.7371,0,0;1.7358,1.0056,0;-2.3861,-.3771,0;-1.5142,-1.8772,0;-3.2493,-1.882,0;3.4748,.0023,0;1.7375,-3.9988,0;3.4735,1.0079,0;1.7374,-4.9988,0;4.0721,2.6524,0;5.1971,.7051,0;-2.386,1.6229,0;-2.3861,.6229,0;2.6037,-1.4989,0;2.6036,-2.4989,0;-3.2579,-.8771,0;-2.3774,-2.3821,0;2.6038,-.4989,0;-.6467,-2.3747,0;-4.7598,-2.7657,0;2.6036,-3.4989,0;4.3408,-.4978,0;.8715,-3.4988,0;2.6012,1.5123,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;1.2374,-4.9988,0;2.2374,-4.9989,0;1.7374,-5.4988,0;3.6022,2.8234,0;4.5419,2.4813,0;4.2431,3.1222,0;5.2836,1.1976,0;5.1106,.2127,0;5.6896,.6186,0;-1.886,1.6228,0;-2.886,1.6229,0;-2.386,2.1229,0;-1.8861,.6228,0;-2.8861,.6229,0;3.1037,-1.4989,0;2.1037,-1.4989,0;2.1036,-2.4989,0;3.1036,-2.4989,0;-.6453,-2.8747,0;-.2144,-2.1235,0;-5.1942,-2.5182,0;-4.7569,-3.2657,0;3.0366,-3.7489,0;
Duplicates	DB06899
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06899.sdf