CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04140 (4439)

Formula C₁₉H₂₁N₃O₆S

MW 419.45

InChIKey SUSMVCKSLVPRCL-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.2974

PSA 124.63

MR 109.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.14552

PM7_Total_Energy_ev -5122.25156

PM7_Electronic_Energy_ev -43449.99739

PM7_Dipole_Debye 8.14982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 375.05

PM7_COSMO_Volue_cubic_ang 471.98

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 3.016084749311954

OPENEYE_Name (3~{R},4~{R})-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid

SMILES c1ccc(cc1)CN2C(=O)CC(N(C2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1

InChI 1/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/f/h20H

InChI_3D 1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,15,19,16,10,11,12,17,13,14,22,20,21,23,24,27,25,26,28,29/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;;s14s15;;s10;s13s16s19;s16s17;s14;d13;d14;;;s22;s11s18;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s27;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;4.3398,-2.5113,0;5.2094,-1.01,0;3.47,-2.0075,0;4.3396,-.5062,0;.8674,3.5126,0;5.2051,-2.01,0;3.4655,-1.0024,0;0,1.0051,0;-.2562,-1.8392,0;;1.7348,1.0051,0;.8674,-.4976,0;6.9372,-2.0124,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;.0866,-2.7786,0;-.8675,1.5026,0;-1.2412,-1.6665,0;2.0989,-1.3665,0;3.1013,.3641,0;-.5554,-3.5452,0;6.0705,-2.5112,0;2.6001,-.5012,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;4.3399,-3.0113,0;5.6431,-.7612,0;3.0374,-2.2582,0;4.3418,-.0062,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;1.1884,-.8809,0;6.6878,-1.579,0;7.1866,-2.4458,0;7.3705,-1.763,0;1.3674,2.5126,0;.3674,2.5126,0;.5791,-2.865,0;-.384,-4.0149,0;

Duplicates DB04140

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.sdf

Formula	C₁₉H₂₁N₃O₆S
MW	419.45
InChIKey	SUSMVCKSLVPRCL-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.2974
PSA	124.63
MR	109.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.14552
PM7_Total_Energy_ev	-5122.25156
PM7_Electronic_Energy_ev	-43449.99739
PM7_Dipole_Debye	8.14982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	375.05
PM7_COSMO_Volue_cubic_ang	471.98
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	3.016084749311954
OPENEYE_Name	(3~{R},4~{R})-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-hexahydropyrimidine-4-carbohydroxamic acid
SMILES	c1ccc(cc1)CN2C(=O)CC(N(C2)S(=O)(=O)c3ccc(cc3)OC)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1
InChI	1/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/f/h20H
InChI_3D	1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,15,19,16,10,11,12,17,13,14,22,20,21,23,24,27,25,26,28,29/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:50cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;;s14s15;;s10;s13s16s19;s16s17;s14;d13;d14;;;s22;s11s18;s12s21d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s22;s27;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;-.0001,4.0203,0;4.3398,-2.5113,0;5.2094,-1.01,0;3.47,-2.0075,0;4.3396,-.5062,0;.8674,3.5126,0;5.2051,-2.01,0;3.4655,-1.0024,0;0,1.0051,0;-.2562,-1.8392,0;;1.7348,1.0051,0;.8674,-.4976,0;6.9372,-2.0124,0;.8674,2.5126,0;.8674,1.5126,0;1.7348,0,0;.0866,-2.7786,0;-.8675,1.5026,0;-1.2412,-1.6665,0;2.0989,-1.3665,0;3.1013,.3641,0;-.5554,-3.5452,0;6.0705,-2.5112,0;2.6001,-.5012,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;-.4338,3.7716,0;4.3399,-3.0113,0;5.6431,-.7612,0;3.0374,-2.2582,0;4.3418,-.0062,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;1.1884,-.8809,0;6.6878,-1.579,0;7.1866,-2.4458,0;7.3705,-1.763,0;1.3674,2.5126,0;.3674,2.5126,0;.5791,-2.865,0;-.384,-4.0149,0;
Duplicates	DB04140
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04140.sdf