CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05100 (5338)

Formula C₁₈H₂₁N₃O₅S₂

MW 423.5

InChIKey YKPYIPVDTNNYCN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.6736

PSA 142.51

MR 108.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.32394

PM7_Total_Energy_ev -4880.90832

PM7_Electronic_Energy_ev -40293.22926

PM7_Dipole_Debye 4.54001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.032

PM7_COSMO_Area_square_ang 377.71

PM7_COSMO_Volue_cubic_ang 469.84

PM7_Electron_Affinity_ev 1.032

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 3.0499275053304906

OPENEYE_Name (3~{S},4~{R})-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-thiomorpholine-3-carbohydroxamic acid

SMILES c1cc(ccc1Oc2ccncc2)S(=O)(=O)N3CCSC(C3C(=O)NO)(C)C

Canonical_SMILES ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)Oc1ccncc1

InChI 1/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,11,15,12,16,19,21,20,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;;s13;s12;s15;s16;s16;s7d8;s13s15;s12;d12;;;s21;s9s10;s14s16;s11s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;s25;/rC:1.5126,-2.875,0;2.3801,-1.3725,0;2.3832,-3.3776,0;3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,-1.875,0;;3.2566,-2.8802,0;4.3856,-6.5241,0;5.8533,-3.3777,0;6.7238,-3.8803,0;4.9858,-4.8802,0;5.8563,-5.3828,0;6.9759,-6.7278,0;5.212,-6.1476,0;0,2.0104,0;4.9887,-3.8802,0;3.4007,-6.6968,0;5.0277,-7.2908,0;3.6226,-4.2462,0;4.6226,-2.5142,0;3.0577,-7.6362,0;0,-1,0;6.7297,-4.8854,0;4.1226,-3.3802,0;1.0793,-3.1244,0;2.3794,-.8725,0;2.3817,-3.8776,0;3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5311,-2.9953,0;6.1743,-2.9943,0;6.8939,-3.4101,0;7.2165,-3.9652,0;4.4935,-4.7925,0;7.3602,-6.4079,0;6.5916,-7.0477,0;7.2958,-7.1121,0;5.5944,-6.4698,0;4.8296,-5.8255,0;4.8898,-6.53,0;3.0796,-6.3135,0;2.5652,-7.7225,0;

Duplicates DB05100

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.sdf

Formula	C₁₈H₂₁N₃O₅S₂
MW	423.5
InChIKey	YKPYIPVDTNNYCN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.6736
PSA	142.51
MR	108.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.32394
PM7_Total_Energy_ev	-4880.90832
PM7_Electronic_Energy_ev	-40293.22926
PM7_Dipole_Debye	4.54001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.032
PM7_COSMO_Area_square_ang	377.71
PM7_COSMO_Volue_cubic_ang	469.84
PM7_Electron_Affinity_ev	1.032
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	3.0499275053304906
OPENEYE_Name	(3~{S},4~{R})-2,2-dimethyl-4-[4-(4-pyridyloxy)phenyl]sulfonyl-thiomorpholine-3-carbohydroxamic acid
SMILES	c1cc(ccc1Oc2ccncc2)S(=O)(=O)N3CCSC(C3C(=O)NO)(C)C
Canonical_SMILES	ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)Oc1ccncc1
InChI	1/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,13,14,9,10,11,15,12,16,19,21,20,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(24,25)/F:m/E:m/CRV:28.6/rA:49cCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;;s13;s12;s15;s16;s16;s7d8;s13s15;s12;d12;;;s21;s9s10;s14s16;s11s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s21;s25;/rC:1.5126,-2.875,0;2.3801,-1.3725,0;2.3832,-3.3776,0;3.2507,-1.8751,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,-1.875,0;;3.2566,-2.8802,0;4.3856,-6.5241,0;5.8533,-3.3777,0;6.7238,-3.8803,0;4.9858,-4.8802,0;5.8563,-5.3828,0;6.9759,-6.7278,0;5.212,-6.1476,0;0,2.0104,0;4.9887,-3.8802,0;3.4007,-6.6968,0;5.0277,-7.2908,0;3.6226,-4.2462,0;4.6226,-2.5142,0;3.0577,-7.6362,0;0,-1,0;6.7297,-4.8854,0;4.1226,-3.3802,0;1.0793,-3.1244,0;2.3794,-.8725,0;2.3817,-3.8776,0;3.6829,-1.6238,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5311,-2.9953,0;6.1743,-2.9943,0;6.8939,-3.4101,0;7.2165,-3.9652,0;4.4935,-4.7925,0;7.3602,-6.4079,0;6.5916,-7.0477,0;7.2958,-7.1121,0;5.5944,-6.4698,0;4.8296,-5.8255,0;4.8898,-6.53,0;3.0796,-6.3135,0;2.5652,-7.7225,0;
Duplicates	DB05100
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05100.sdf