CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06974_t0 (6313)

Formula C₂₃H₂₄N₄O₅S

MW 468.53

InChIKey HTTWNUWLEOXVKB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.886

PSA 131.26

MR 132.85

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.25725

PM7_Total_Energy_ev -5545.66878

PM7_Electronic_Energy_ev -49030.46553

PM7_Dipole_Debye 6.27968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.397

PM7_COSMO_Area_square_ang 451.3

PM7_COSMO_Volue_cubic_ang 521.75

PM7_Electron_Affinity_ev 1.397

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 3.530277165932452

OPENEYE_Name 5-hydroxy-2-isopentyl-4-(7-methoxy-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-yl)-6-phenyl-pyridazin-3-one

SMILES c1ccc(cc1)c2c(c(c(=O)n(n2)CCC(C)C)C3=Nc4ccc(cc4S(=O)(=O)N3)OC)O

Canonical_SMILES COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1

InChI 1/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)/f/h26H

InChI_3D 1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,7,6,21,22,8,23,9,11,10,12,14,13,15,16,17,24,25,26,27,31,28,29,30,32,33/E:(1,2)(5,6)(7,8)(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;;s13d14;s14;s14;;;;;s21;s18s19s21;s10d16;d13;s16;s17s22s25;d17;;;s15;s11s20;s12s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;s31;/rC:5.1857,-5.0222,0;4.3209,-4.5199,0;6.0559,-4.5294,0;4.3264,-3.5148,0;6.0614,-3.5242,0;.868,-.4978,0;;.868,1.5138,0;5.1966,-3.0118,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2021,-2.0118,0;4.3408,-.5059,0;4.3395,-1.5059,0;3.4761,-.0036,0;5.2133,-.0069,0;8.8135,-1.251,0;8.4419,-2.6155,0;-1.732,1.0005,0;7.449,-.8794,0;6.9525,-.0114,0;7.9455,-1.7475,0;2.6026,-.5032,0;6.0746,-1.5128,0;3.4774,1.0034,0;6.0844,-.5079,0;5.2144,.9931,0;1.9614,2.2761,0;3.2488,2.2763,0;3.4714,-2.0024,0;-.8675,1.5031,0;2.6052,1.5109,0;5.183,-5.5221,0;3.8869,-4.7682,0;6.4872,-4.7824,0;3.894,-3.2637,0;6.4965,-3.2778,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.5653,-.817,0;9.0617,-1.685,0;9.2475,-1.0028,0;8.876,-2.3673,0;8.0079,-2.8638,0;8.6902,-3.0496,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.883,-.6312,0;7.0149,-1.1277,0;7.3865,.2368,0;6.7042,.4226,0;7.5114,-1.9957,0;3.911,1.2524,0;3.0395,-1.7506,0;

Duplicates DB06974_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.sdf

Formula	C₂₃H₂₄N₄O₅S
MW	468.53
InChIKey	HTTWNUWLEOXVKB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.886
PSA	131.26
MR	132.85
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.25725
PM7_Total_Energy_ev	-5545.66878
PM7_Electronic_Energy_ev	-49030.46553
PM7_Dipole_Debye	6.27968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.397
PM7_COSMO_Area_square_ang	451.3
PM7_COSMO_Volue_cubic_ang	521.75
PM7_Electron_Affinity_ev	1.397
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	3.530277165932452
OPENEYE_Name	5-hydroxy-2-isopentyl-4-(7-methoxy-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-yl)-6-phenyl-pyridazin-3-one
SMILES	c1ccc(cc1)c2c(c(c(=O)n(n2)CCC(C)C)C3=Nc4ccc(cc4S(=O)(=O)N3)OC)O
Canonical_SMILES	COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
InChI	1/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)/f/h26H
InChI_3D	1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,7,6,21,22,8,23,9,11,10,12,14,13,15,16,17,24,25,26,27,31,28,29,30,32,33/E:(1,2)(5,6)(7,8)(30,31)/F:m/E:m/CRV:33.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s9;;s13d14;s14;s14;;;;;s21;s18s19s21;s10d16;d13;s16;s17s22s25;d17;;;s15;s11s20;s12s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s26;s31;/rC:5.1857,-5.0222,0;4.3209,-4.5199,0;6.0559,-4.5294,0;4.3264,-3.5148,0;6.0614,-3.5242,0;.868,-.4978,0;;.868,1.5138,0;5.1966,-3.0118,0;1.736,-.0012,0;0,1.0057,0;1.7374,1.0057,0;5.2021,-2.0118,0;4.3408,-.5059,0;4.3395,-1.5059,0;3.4761,-.0036,0;5.2133,-.0069,0;8.8135,-1.251,0;8.4419,-2.6155,0;-1.732,1.0005,0;7.449,-.8794,0;6.9525,-.0114,0;7.9455,-1.7475,0;2.6026,-.5032,0;6.0746,-1.5128,0;3.4774,1.0034,0;6.0844,-.5079,0;5.2144,.9931,0;1.9614,2.2761,0;3.2488,2.2763,0;3.4714,-2.0024,0;-.8675,1.5031,0;2.6052,1.5109,0;5.183,-5.5221,0;3.8869,-4.7682,0;6.4872,-4.7824,0;3.894,-3.2637,0;6.4965,-3.2778,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.5653,-.817,0;9.0617,-1.685,0;9.2475,-1.0028,0;8.876,-2.3673,0;8.0079,-2.8638,0;8.6902,-3.0496,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.883,-.6312,0;7.0149,-1.1277,0;7.3865,.2368,0;6.7042,.4226,0;7.5114,-1.9957,0;3.911,1.2524,0;3.0395,-1.7506,0;
Duplicates	DB06974_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06974_t0.sdf