CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15883 (12638)

Formula C₂₄H₁₉N₃O₅S

MW 461.49

InChIKey GPUVGQIASQNZET-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.3713

PSA 114.05

MR 126.464

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.01714

PM7_Total_Energy_ev -5414.3767

PM7_Electronic_Energy_ev -47390.65857

PM7_Dipole_Debye 5.71582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 429.56

PM7_COSMO_Volue_cubic_ang 506.15

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.127

PM7_Electronigativity_ev 5.127

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.2380055432372505

OPENEYE_Name [(2~{S})-2-methyl-1,1-dioxo-3-(2-pyridylcarbamoyl)-1$l^{6},2-benzothiazin-4-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2=C(N(S(=O)(=O)c3c2cccc3)C)C(=O)Nc4ccccn4

Canonical_SMILES O=C(OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2c1cccc2)/C=C/c1ccccc1

InChI 1/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/f/h26H

InChI_3D 1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+

AuxInfo 1/1/N:24,1,3,4,2,5,6,7,9,10,8,11,12,20,21,13,15,14,16,17,23,19,18,22,25,27,26,29,28,30,31,32,33/E:(3,4)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;d8;d9s10;d11s14;d12;s14;d18;s15;w20;s19;s21;;d13s17;s19s24;s17s22;d22;d23;;;s18s23;s16s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s24;s24;s24;s27;/rC:.8709,-7.2591,0;;1.7385,-6.7617,0;.0035,-6.7615,0;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;1.7386,-5.7565,0;.0036,-5.7563,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;1.7371,0,0;.8712,-5.2487,0;1.7358,1.0057,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;.8713,-4.2487,0;1.7374,-3.7488,0;4.3408,-.4979,0;1.7375,-2.7488,0;4.9888,1.8833,0;6.0757,-1.493,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;.8715,-2.2487,0;1.9555,2.276,0;3.2428,2.2794,0;2.6036,-2.2489,0;2.6012,1.5124,0;.8709,-7.7591,0;-.4327,-.2506,0;2.1711,-7.0124,0;-.4292,-7.0121,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;2.1724,-5.5078,0;-.4301,-5.5075,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;.4383,-3.9986,0;2.1704,-3.9988,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;3.9076,-1.7478,0;

Duplicates DB15883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.sdf

Formula	C₂₄H₁₉N₃O₅S
MW	461.49
InChIKey	GPUVGQIASQNZET-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.3713
PSA	114.05
MR	126.464
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.01714
PM7_Total_Energy_ev	-5414.3767
PM7_Electronic_Energy_ev	-47390.65857
PM7_Dipole_Debye	5.71582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	429.56
PM7_COSMO_Volue_cubic_ang	506.15
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.127
PM7_Electronigativity_ev	5.127
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.2380055432372505
OPENEYE_Name	[(2~{S})-2-methyl-1,1-dioxo-3-(2-pyridylcarbamoyl)-1$l^{6},2-benzothiazin-4-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2=C(N(S(=O)(=O)c3c2cccc3)C)C(=O)Nc4ccccn4
Canonical_SMILES	O=C(OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2c1cccc2)/C=C/c1ccccc1
InChI	1/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/f/h26H
InChI_3D	1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+
AuxInfo	1/1/N:24,1,3,4,2,5,6,7,9,10,8,11,12,20,21,13,15,14,16,17,23,19,18,22,25,27,26,29,28,30,31,32,33/E:(3,4)(9,10)(30,31)/F:m/E:m/CRV:33.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;d6;s2;s3;d4;s5;s6;s7;d8;d9s10;d11s14;d12;s14;d18;s15;w20;s19;s21;;d13s17;s19s24;s17s22;d22;d23;;;s18s23;s16s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s21;s24;s24;s24;s27;/rC:.8709,-7.2591,0;;1.7385,-6.7617,0;.0035,-6.7615,0;0,1.0057,0;6.0695,-3.5034,0;6.9385,-3.0085,0;.8679,-.4978,0;1.7386,-5.7565,0;.0036,-5.7563,0;.8679,1.5135,0;5.2035,-3.0032,0;6.9416,-2.0033,0;1.7371,0,0;.8712,-5.2487,0;1.7358,1.0057,0;5.2066,-1.998,0;2.6038,-.4989,0;3.4748,.0022,0;.8713,-4.2487,0;1.7374,-3.7488,0;4.3408,-.4979,0;1.7375,-2.7488,0;4.9888,1.8833,0;6.0757,-1.493,0;3.4735,1.0079,0;4.3406,-1.4979,0;5.2069,.002,0;.8715,-2.2487,0;1.9555,2.276,0;3.2428,2.2794,0;2.6036,-2.2489,0;2.6012,1.5124,0;.8709,-7.7591,0;-.4327,-.2506,0;2.1711,-7.0124,0;-.4292,-7.0121,0;-.4337,1.2544,0;6.068,-4.0034,0;7.3704,-3.2605,0;.8677,-.9978,0;2.1724,-5.5078,0;-.4301,-5.5075,0;.8679,2.0135,0;4.7701,-3.2525,0;7.3761,-1.7559,0;.4383,-3.9986,0;2.1704,-3.9988,0;4.7387,2.3163,0;5.2389,1.4504,0;5.4218,2.1334,0;3.9076,-1.7478,0;
Duplicates	DB15883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15883.sdf