CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07964 (7474)

Formula C₁₇H₂₂N₂O₅S₂

MW 398.49

InChIKey CVZIHNYAZLXRRS-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.8884

PSA 129.62

MR 103.51

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.35879

PM7_Total_Energy_ev -4584.66789

PM7_Electronic_Energy_ev -36367.36155

PM7_Dipole_Debye 8.1031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 378.79

PM7_COSMO_Volue_cubic_ang 450.53

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -4.465

PM7_Electronigativity_ev 4.465

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 2.5210198533131005

OPENEYE_Name (3~{S},4~{R})-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-thiomorpholine-3-carbohydroxamic acid

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

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

InChI 1/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,5,6,10,17,11,7,8,12,9,13,19,18,20,23,21,22,24,25,26/E:(2,3)(6,7)(8,9)(22,23)/F:m/E:m/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s1;s13;s13;s2;s10s12;s9;d9;;;s19;s7s17;s11s13;s8s18d21d22;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s23;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;1.735,-4.0104,0;0,-4.0104,0;1.735,-3.0052,0;0,-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;4.3316,-7.5079,0;2.34,2.6473,0;2.7195,.8296,0;1.7335,-6.0079,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;1.8675,-1.4975,0;-.1325,-1.4975,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;2.1677,-4.261,0;-.4326,-4.261,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;4.5816,-7.0749,0;4.0816,-7.9409,0;4.7646,-7.7579,0;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;1.4835,-6.4409,0;1.9835,-5.5749,0;3.9293,-.9341,0;5.4068,-.6751,0;

Duplicates DB07964

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.sdf

Formula	C₁₇H₂₂N₂O₅S₂
MW	398.49
InChIKey	CVZIHNYAZLXRRS-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.8884
PSA	129.62
MR	103.51
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.35879
PM7_Total_Energy_ev	-4584.66789
PM7_Electronic_Energy_ev	-36367.36155
PM7_Dipole_Debye	8.1031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	378.79
PM7_COSMO_Volue_cubic_ang	450.53
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-4.465
PM7_Electronigativity_ev	4.465
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	2.5210198533131005
OPENEYE_Name	(3~{S},4~{R})-4-(4-but-2-ynoxyphenyl)sulfonyl-2,2-dimethyl-thiomorpholine-3-carbohydroxamic acid
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C)C
Canonical_SMILES	ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)OCC#CC
InChI	1/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,5,6,10,17,11,7,8,12,9,13,19,18,20,23,21,22,24,25,26/E:(2,3)(6,7)(8,9)(22,23)/F:m/E:m/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s9;s12;s1;s13;s13;s2;s10s12;s9;d9;;;s19;s7s17;s11s13;s8s18d21d22;s3;s4;s5;s6;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s23;/rC:3.4656,-7.0079,0;2.5996,-6.5079,0;1.735,-4.0104,0;0,-4.0104,0;1.735,-3.0052,0;0,-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;4.3316,-7.5079,0;2.34,2.6473,0;2.7195,.8296,0;1.7335,-6.0079,0;.8675,-.4975,0;4.1008,-.4644,0;3.8016,1.2416,0;1.8675,-1.4975,0;-.1325,-1.4975,0;5.0857,-.2918,0;.8675,-5.5079,0;.8675,1.5129,0;.8675,-1.4975,0;2.1677,-4.261,0;-.4326,-4.261,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;4.5816,-7.0749,0;4.0816,-7.9409,0;4.7646,-7.7579,0;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;1.4835,-6.4409,0;1.9835,-5.5749,0;3.9293,-.9341,0;5.4068,-.6751,0;
Duplicates	DB07964
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07964.sdf