CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13020 (10783)

Formula C₁₇H₂₂N₂O₆S₂

MW 414.49

InChIKey MAVDNGWEBZTACC-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 1.8608

PSA 149.85

MR 104.672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.66247

PM7_Total_Energy_ev -4879.57653

PM7_Electronic_Energy_ev -38238.23013

PM7_Dipole_Debye 8.15554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 389.94

PM7_COSMO_Volue_cubic_ang 461.41

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.5912428753180663

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

SMILES C(#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C)CO

Canonical_SMILES OCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C

InChI 1/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,10,16,17,11,7,8,12,9,13,19,18,23,20,24,21,22,25,26,27/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s13;s13;s1;s2;s10s12;s9;d9;;;s16;s19;s7s17;s11s13;s8s18d21d22;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;s24;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;2.7195,.8296,0;4.3316,-7.5079,0;1.7335,-6.0079,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.1976,-8.0079,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;4.5816,-7.0749,0;4.0816,-7.9409,0;1.4835,-6.4409,0;1.9835,-5.5749,0;3.9293,-.9341,0;5.6306,-7.7579,0;5.4068,-.6751,0;

Duplicates DB13020

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.sdf

Formula	C₁₇H₂₂N₂O₆S₂
MW	414.49
InChIKey	MAVDNGWEBZTACC-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	1.8608
PSA	149.85
MR	104.672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.66247
PM7_Total_Energy_ev	-4879.57653
PM7_Electronic_Energy_ev	-38238.23013
PM7_Dipole_Debye	8.15554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	389.94
PM7_COSMO_Volue_cubic_ang	461.41
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.5912428753180663
OPENEYE_Name	(3~{S},4~{R})-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carbohydroxamic acid
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C)CO
Canonical_SMILES	OCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C
InChI	1/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,10,16,17,11,7,8,12,9,13,19,18,23,20,24,21,22,25,26,27/E:(1,2)(5,6)(7,8)(23,24)/F:m/E:m/CRV:27.6/rA:49cCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s13;s13;s1;s2;s10s12;s9;d9;;;s16;s19;s7s17;s11s13;s8s18d21d22;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s23;s24;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;.8675,-4.5079,0;.8675,-2.4975,0;3.4587,.3022,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;2.34,2.6473,0;2.7195,.8296,0;4.3316,-7.5079,0;1.7335,-6.0079,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;-.1325,-1.4975,0;1.8675,-1.4975,0;5.1976,-8.0079,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;2.8073,1.3218,0;2.6317,.3374,0;3.2117,.7418,0;4.5816,-7.0749,0;4.0816,-7.9409,0;1.4835,-6.4409,0;1.9835,-5.5749,0;3.9293,-.9341,0;5.6306,-7.7579,0;5.4068,-.6751,0;
Duplicates	DB13020
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13020.sdf