CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16054 (12775)

Formula C₂₀H₂₁N₃O₅S

MW 415.46

InChIKey VZSAMEOETVNDQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 3.2167

PSA 109.85

MR 113.723

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.41506

PM7_Total_Energy_ev -4952.02948

PM7_Electronic_Energy_ev -42091.81721

PM7_Dipole_Debye 3.67057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 389.86

PM7_COSMO_Volue_cubic_ang 463.25

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.631

PM7_Electronigativity_ev 4.631

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.7257449161159126

OPENEYE_Name 2,2,4-trimethyl-8-(6-methyl-7-oxo-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one

SMILES c1c[nH]c2c1c(cn(c2=O)C)c3cc(cc4c3OC(C(=O)N4C)(C)C)S(=O)(=O)C

Canonical_SMILES O=C1N(C)c2cc(cc(c2OC1(C)C)c1cn(C)c(=O)c2c1cc[nH]2)S(=O)(=O)C

InChI 1/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3

InChI_3D 1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3

AuxInfo 1/0/N:16,17,19,18,20,1,4,2,3,11,9,5,6,12,7,10,8,13,14,15,21,23,22,24,25,26,27,28,29/E:(1,2)(26,27)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s6d7;s2d3;d5;;s5s6d11;s10;;s14;s15;s15;;;;s4s10;s7s14s18;s11s13s19;d13;d14;;;s8s15;s9s20d26d27;s1;s2;s3;s4;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-.9579,2.7104,0;0,1.0056,0;.8679,-.4977,0;-1.5499,3.525,0;-.0001,3.0214,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;-.0001,4.0285,0;1.7359,3.0214,0;.8679,2.5135,0;.8679,4.5251,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;5.1971,.7051,0;2.6037,-1.4989,0;2.6012,4.5284,0;-.364,-1.3666,0;-.9579,4.3398,0;2.6038,-.4989,0;1.7359,4.0272,0;.8685,5.5251,0;4.3408,-.4978,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;-.8653,-.5013,0;-1.1124,2.2349,0;-.4337,1.2543,0;.8677,-.9977,0;-2.0499,3.525,0;2.1696,2.7727,0;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;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;2.3506,4.9611,0;2.8518,4.0958,0;3.0339,4.779,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;-1.1124,4.8153,0;

Duplicates DB16054

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.sdf

Formula	C₂₀H₂₁N₃O₅S
MW	415.46
InChIKey	VZSAMEOETVNDQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	3.2167
PSA	109.85
MR	113.723
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.41506
PM7_Total_Energy_ev	-4952.02948
PM7_Electronic_Energy_ev	-42091.81721
PM7_Dipole_Debye	3.67057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	389.86
PM7_COSMO_Volue_cubic_ang	463.25
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.631
PM7_Electronigativity_ev	4.631
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.7257449161159126
OPENEYE_Name	2,2,4-trimethyl-8-(6-methyl-7-oxo-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)-6-methylsulfonyl-1,4-benzoxazin-3-one
SMILES	c1c[nH]c2c1c(cn(c2=O)C)c3cc(cc4c3OC(C(=O)N4C)(C)C)S(=O)(=O)C
Canonical_SMILES	O=C1N(C)c2cc(cc(c2OC1(C)C)c1cn(C)c(=O)c2c1cc[nH]2)S(=O)(=O)C
InChI	1/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3
InChI_3D	1S/C20H21N3O5S/c1-20(2)19(25)23(4)15-9-11(29(5,26)27)8-13(17(15)28-20)14-10-22(3)18(24)16-12(14)6-7-21-16/h6-10,21H,1-5H3
AuxInfo	1/0/N:16,17,19,18,20,1,4,2,3,11,9,5,6,12,7,10,8,13,14,15,21,23,22,24,25,26,27,28,29/E:(1,2)(26,27)/CRV:29.6/rA:50nCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s6d7;s2d3;d5;;s5s6d11;s10;;s14;s15;s15;;;;s4s10;s7s14s18;s11s13s19;d13;d14;;;s8s15;s9s20d26d27;s1;s2;s3;s4;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-.9579,2.7104,0;0,1.0056,0;.8679,-.4977,0;-1.5499,3.525,0;-.0001,3.0214,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;-.0001,4.0285,0;1.7359,3.0214,0;.8679,2.5135,0;.8679,4.5251,0;3.4748,.0023,0;3.4735,1.0079,0;4.0721,2.6524,0;5.1971,.7051,0;2.6037,-1.4989,0;2.6012,4.5284,0;-.364,-1.3666,0;-.9579,4.3398,0;2.6038,-.4989,0;1.7359,4.0272,0;.8685,5.5251,0;4.3408,-.4978,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;-.8653,-.5013,0;-1.1124,2.2349,0;-.4337,1.2543,0;.8677,-.9977,0;-2.0499,3.525,0;2.1696,2.7727,0;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;3.1037,-1.4989,0;2.1037,-1.4989,0;2.6037,-1.9989,0;2.3506,4.9611,0;2.8518,4.0958,0;3.0339,4.779,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1134,-1.7992,0;-1.1124,4.8153,0;
Duplicates	DB16054
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16054.sdf