CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07556 (7015)

Formula C₁₈H₂₃N₃O₅S

MW 393.46

InChIKey BSIZUMJRKYHEBR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 10

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 1.79

logP 3.2828

PSA 117.21

MR 98.9722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.02497

PM7_Total_Energy_ev -4730.97114

PM7_Electronic_Energy_ev -39761.2795

PM7_Dipole_Debye 7.83183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 369.06

PM7_COSMO_Volue_cubic_ang 457.12

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.763

PM7_Global_Hardness_ev 4.3815

PM7_Global_Softness_ev 0.22823234052265207

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.095375

PM7_Electrophilicity_ev 2.8820780839895015

OPENEYE_Name (2~{R})-2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-butanehydroxamic acid

SMILES c1cc(cnc1)CN(C(C(=O)NO)C(C)C)S(=O)(=O)c2ccc(cc2)OC

Canonical_SMILES ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C

InChI 1/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,18,9,10,11,17,12,19,20,21,22,25,23,24,26,27/E:(1,2)(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;;;;s9;s12;s13s14s17;d7s8;s12;s16s17;d12;;;s20;s10s15;s11s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s25;/rC:-.8675,.4975,0;;5.2102,1.9989,0;6.0756,.4951,0;4.339,1.4976,0;5.2043,-.0062,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.0741,1.4952,0;4.3316,.4925,0;3.5966,-1.5065,0;1.5952,-2.5036,0;.5967,-1.5021,0;6.9423,2.9939,0;1.7328,-.0038,0;2.5966,-1.505,0;1.5966,-1.5036,0;0,2.0104,0;4.0954,-2.3732,0;2.5981,-.505,0;4.0979,-.6412,0;2.9661,.8605,0;3.9636,-.873,0;5.0954,-2.3747,0;6.9409,1.9939,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;5.2117,2.4989,0;6.5086,.2451,0;3.9071,1.7495,0;5.2051,-.5062,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0952,-2.5043,0;1.0952,-2.5028,0;1.5945,-3.0036,0;.5959,-2.0021,0;.5974,-1.0021,0;.0967,-1.5014,0;6.4423,2.9946,0;7.4423,2.9932,0;6.943,3.4939,0;1.4822,-.4364,0;1.9834,.4289,0;2.5959,-2.005,0;1.5974,-1.0036,0;3.8448,-2.8059,0;5.3448,-2.808,0;

Duplicates DB07556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.sdf

Formula	C₁₈H₂₃N₃O₅S
MW	393.46
InChIKey	BSIZUMJRKYHEBR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	10
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	1.79
logP	3.2828
PSA	117.21
MR	98.9722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.02497
PM7_Total_Energy_ev	-4730.97114
PM7_Electronic_Energy_ev	-39761.2795
PM7_Dipole_Debye	7.83183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	369.06
PM7_COSMO_Volue_cubic_ang	457.12
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.763
PM7_Global_Hardness_ev	4.3815
PM7_Global_Softness_ev	0.22823234052265207
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.095375
PM7_Electrophilicity_ev	2.8820780839895015
OPENEYE_Name	(2~{R})-2-[(4-methoxyphenyl)sulfonyl-(3-pyridylmethyl)amino]-3-methyl-butanehydroxamic acid
SMILES	c1cc(cnc1)CN(C(C(=O)NO)C(C)C)S(=O)(=O)c2ccc(cc2)OC
Canonical_SMILES	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
InChI	1/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,18,9,10,11,17,12,19,20,21,22,25,23,24,26,27/E:(1,2)(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;;;;;s9;s12;s13s14s17;d7s8;s12;s16s17;d12;;;s20;s10s15;s11s21d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s20;s25;/rC:-.8675,.4975,0;;5.2102,1.9989,0;6.0756,.4951,0;4.339,1.4976,0;5.2043,-.0062,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.0741,1.4952,0;4.3316,.4925,0;3.5966,-1.5065,0;1.5952,-2.5036,0;.5967,-1.5021,0;6.9423,2.9939,0;1.7328,-.0038,0;2.5966,-1.505,0;1.5966,-1.5036,0;0,2.0104,0;4.0954,-2.3732,0;2.5981,-.505,0;4.0979,-.6412,0;2.9661,.8605,0;3.9636,-.873,0;5.0954,-2.3747,0;6.9409,1.9939,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;5.2117,2.4989,0;6.5086,.2451,0;3.9071,1.7495,0;5.2051,-.5062,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0952,-2.5043,0;1.0952,-2.5028,0;1.5945,-3.0036,0;.5959,-2.0021,0;.5974,-1.0021,0;.0967,-1.5014,0;6.4423,2.9946,0;7.4423,2.9932,0;6.943,3.4939,0;1.4822,-.4364,0;1.9834,.4289,0;2.5959,-2.005,0;1.5974,-1.0036,0;3.8448,-2.8059,0;5.3448,-2.808,0;
Duplicates	DB07556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07556.sdf