CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09183 (8823)

Formula C₂₆H₂₇N₃O₅S

MW 493.58

InChIKey NBRBXGKOEOGLOI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 5.1774

PSA 118.64

MR 139.633

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.07278

PM7_Total_Energy_ev -5769.74077

PM7_Electronic_Energy_ev -51843.74429

PM7_Dipole_Debye 7.43167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 475.07

PM7_COSMO_Volue_cubic_ang 572.34

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.384744732735076

OPENEYE_Name ~{N}-[6-[3-~{tert}-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-phenyl]-2-naphthyl]methanesulfonamide

SMILES c1cc(cc2c1cc(cc2)NS(=O)(=O)C)c3cc(cc(c3OC)C(C)(C)C)n4ccc(=O)[nH]c4=O

Canonical_SMILES COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C

InChI 1/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)/f/h27H

InChI_3D 1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)

AuxInfo 1/1/N:21,22,23,24,25,1,3,2,4,17,18,5,6,7,8,9,10,11,15,14,12,13,19,16,20,26,27,29,28,30,31,32,33,34,35/E:(1,2,3)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;d7s11;s8;s7d8;s4d6;s12d13;;d17;s17;;;;;;;s13s21s22s23;s19s20;s14s18s20;s15;d19;d20;;;s16s24;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s29;/rC:4.1275,6.3955,0;5.8546,4.3755,0;3.2574,5.8915,0;6.7278,4.8728,0;4.1187,4.3842,0;5.8608,6.3868,0;1.7349,3.0101,0;-.0001,3.0101,0;4.9901,4.8782,0;4.9932,5.8839,0;3.253,4.8858,0;1.7349,4.0153,0;-.0001,4.0153,0;.8674,2.5126,0;6.7309,5.8785,0;.8674,4.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.365,3.6452,0;-.3702,5.3802,0;-1.7351,5.0102,0;1.7334,6.773,0;9.9779,5.7402,0;-.8676,4.5127,0;1.7348,0,0;.8674,1.5126,0;8.25,6.7473,0;.8674,-1.4976,0;2.6023,1.5026,0;9.6175,7.1077,0;8.6104,5.3798,0;.8674,6.273,0;9.114,6.2438,0;4.1297,6.8955,0;5.8524,3.8756,0;2.8248,6.1422,0;7.1597,4.6209,0;4.1164,3.8842,0;5.8617,6.8868,0;2.1675,2.7595,0;-.4327,2.7595,0;-.4327,-.2506,0;-.4337,1.2538,0;-.9313,3.3965,0;-1.7988,3.894,0;-1.6138,3.2115,0;-.8039,5.629,0;.0636,5.1315,0;-.1214,5.814,0;-1.9838,4.5764,0;-1.4864,5.4439,0;-2.1688,5.2589,0;1.9834,6.34,0;1.4834,7.206,0;2.1664,7.023,0;9.7262,5.3082,0;10.2297,6.1722,0;10.4099,5.4884,0;2.1675,-.2506,0;8.2521,7.2473,0;

Duplicates DB09183

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.sdf

Formula	C₂₆H₂₇N₃O₅S
MW	493.58
InChIKey	NBRBXGKOEOGLOI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	5.1774
PSA	118.64
MR	139.633
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.07278
PM7_Total_Energy_ev	-5769.74077
PM7_Electronic_Energy_ev	-51843.74429
PM7_Dipole_Debye	7.43167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	475.07
PM7_COSMO_Volue_cubic_ang	572.34
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.384744732735076
OPENEYE_Name	~{N}-[6-[3-~{tert}-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-phenyl]-2-naphthyl]methanesulfonamide
SMILES	c1cc(cc2c1cc(cc2)NS(=O)(=O)C)c3cc(cc(c3OC)C(C)(C)C)n4ccc(=O)[nH]c4=O
Canonical_SMILES	COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C
InChI	1/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)/f/h27H
InChI_3D	1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
AuxInfo	1/1/N:21,22,23,24,25,1,3,2,4,17,18,5,6,7,8,9,10,11,15,14,12,13,19,16,20,26,27,29,28,30,31,32,33,34,35/E:(1,2,3)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;d7s11;s8;s7d8;s4d6;s12d13;;d17;s17;;;;;;;s13s21s22s23;s19s20;s14s18s20;s15;d19;d20;;;s16s24;s25s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;s29;/rC:4.1275,6.3955,0;5.8546,4.3755,0;3.2574,5.8915,0;6.7278,4.8728,0;4.1187,4.3842,0;5.8608,6.3868,0;1.7349,3.0101,0;-.0001,3.0101,0;4.9901,4.8782,0;4.9932,5.8839,0;3.253,4.8858,0;1.7349,4.0153,0;-.0001,4.0153,0;.8674,2.5126,0;6.7309,5.8785,0;.8674,4.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.365,3.6452,0;-.3702,5.3802,0;-1.7351,5.0102,0;1.7334,6.773,0;9.9779,5.7402,0;-.8676,4.5127,0;1.7348,0,0;.8674,1.5126,0;8.25,6.7473,0;.8674,-1.4976,0;2.6023,1.5026,0;9.6175,7.1077,0;8.6104,5.3798,0;.8674,6.273,0;9.114,6.2438,0;4.1297,6.8955,0;5.8524,3.8756,0;2.8248,6.1422,0;7.1597,4.6209,0;4.1164,3.8842,0;5.8617,6.8868,0;2.1675,2.7595,0;-.4327,2.7595,0;-.4327,-.2506,0;-.4337,1.2538,0;-.9313,3.3965,0;-1.7988,3.894,0;-1.6138,3.2115,0;-.8039,5.629,0;.0636,5.1315,0;-.1214,5.814,0;-1.9838,4.5764,0;-1.4864,5.4439,0;-2.1688,5.2589,0;1.9834,6.34,0;1.4834,7.206,0;2.1664,7.023,0;9.7262,5.3082,0;10.2297,6.1722,0;10.4099,5.4884,0;2.1675,-.2506,0;8.2521,7.2473,0;
Duplicates	DB09183
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09183.sdf