CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15156 (12272)

Formula C₂₄H₂₇N₃O₅S

MW 469.55

InChIKey XMZSTQYSBYEENY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 7

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 3.68

logP 4.5276

PSA 118.64

MR 132.061

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.2372

PM7_Total_Energy_ev -5523.85737

PM7_Electronic_Energy_ev -47444.53454

PM7_Dipole_Debye 6.61641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 468.2

PM7_COSMO_Volue_cubic_ang 550.34

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.118965795328142

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

SMILES c1cc(ccc1C=Cc2cc(cc(c2OC)C(C)(C)C)n3ccc(=O)[nH]c3=O)NS(=O)(=O)C

Canonical_SMILES COc1c(/C=C/c2ccc(cc2)NS(=O)(=O)C)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O

InChI 1/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/f/h25H

InChI_3D 1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+

AuxInfo 1/1/N:19,20,21,22,23,17,1,2,18,3,4,13,14,5,6,7,8,11,10,9,15,12,16,24,25,27,26,28,29,30,31,32,33/E:(1,2,3)(7,8)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s5d6;s3d4;s8d9;;d13;s13;;s7;s8w17;;;;;;s9s19s20s21;s15s16;s10s14s16;s11;d15;d16;;;s12s22;s23s27d30d31;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s27;/rC:5.1976,4.0026,0;4.3345,5.5077,0;6.0696,4.5026,0;5.2065,6.0077,0;1.7349,3.0101,0;-.0001,3.0101,0;4.3344,4.5076,0;1.7349,4.0153,0;-.0001,4.0153,0;.8674,2.5126,0;6.0785,5.5077,0;.8674,4.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4669,4.0102,0;2.6024,4.5127,0;-1.365,3.6452,0;-.3702,5.3802,0;-1.7351,5.0102,0;1.7334,6.773,0;7.6025,8.3782,0;-.8676,4.5127,0;1.7348,0,0;.8674,1.5126,0;7.5966,6.3782,0;.8674,-1.4976,0;2.6023,1.5026,0;8.5995,7.3753,0;6.5995,7.3812,0;.8674,6.273,0;7.5995,7.3782,0;5.1954,3.5026,0;3.9019,5.7583,0;6.5011,4.25,0;5.2065,6.5077,0;2.1675,2.7595,0;-.4327,2.7595,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4655,3.5102,0;2.6039,5.0127,0;-.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;7.1025,8.3797,0;8.1025,8.3767,0;7.604,8.8782,0;2.1675,-.2506,0;8.0288,6.1269,0;

Duplicates DB15156

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.sdf

Formula	C₂₄H₂₇N₃O₅S
MW	469.55
InChIKey	XMZSTQYSBYEENY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	7
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	3.68
logP	4.5276
PSA	118.64
MR	132.061
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.2372
PM7_Total_Energy_ev	-5523.85737
PM7_Electronic_Energy_ev	-47444.53454
PM7_Dipole_Debye	6.61641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	468.2
PM7_COSMO_Volue_cubic_ang	550.34
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.118965795328142
OPENEYE_Name	~{N}-[4-[(~{E})-2-[3-~{tert}-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-phenyl]vinyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1C=Cc2cc(cc(c2OC)C(C)(C)C)n3ccc(=O)[nH]c3=O)NS(=O)(=O)C
Canonical_SMILES	COc1c(/C=C/c2ccc(cc2)NS(=O)(=O)C)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O
InChI	1/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/f/h25H
InChI_3D	1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)/b9-6+
AuxInfo	1/1/N:19,20,21,22,23,17,1,2,18,3,4,13,14,5,6,7,8,11,10,9,15,12,16,24,25,27,26,28,29,30,31,32,33/E:(1,2,3)(7,8)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s5d6;s3d4;s8d9;;d13;s13;;s7;s8w17;;;;;;s9s19s20s21;s15s16;s10s14s16;s11;d15;d16;;;s12s22;s23s27d30d31;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s27;/rC:5.1976,4.0026,0;4.3345,5.5077,0;6.0696,4.5026,0;5.2065,6.0077,0;1.7349,3.0101,0;-.0001,3.0101,0;4.3344,4.5076,0;1.7349,4.0153,0;-.0001,4.0153,0;.8674,2.5126,0;6.0785,5.5077,0;.8674,4.523,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.4669,4.0102,0;2.6024,4.5127,0;-1.365,3.6452,0;-.3702,5.3802,0;-1.7351,5.0102,0;1.7334,6.773,0;7.6025,8.3782,0;-.8676,4.5127,0;1.7348,0,0;.8674,1.5126,0;7.5966,6.3782,0;.8674,-1.4976,0;2.6023,1.5026,0;8.5995,7.3753,0;6.5995,7.3812,0;.8674,6.273,0;7.5995,7.3782,0;5.1954,3.5026,0;3.9019,5.7583,0;6.5011,4.25,0;5.2065,6.5077,0;2.1675,2.7595,0;-.4327,2.7595,0;-.4327,-.2506,0;-.4337,1.2538,0;3.4655,3.5102,0;2.6039,5.0127,0;-.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;7.1025,8.3797,0;8.1025,8.3767,0;7.604,8.8782,0;2.1675,-.2506,0;8.0288,6.1269,0;
Duplicates	DB15156
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15156.sdf