CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08105 (7653)

Formula C₁₉H₂₃NO₇S

MW 409.45

InChIKey UAGYXJBYAFGRFR-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 4.0867

PSA 138.38

MR 103.528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.4312

PM7_Total_Energy_ev -5075.03142

PM7_Electronic_Energy_ev -40689.36862

PM7_Dipole_Debye 6.9397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 389.27

PM7_COSMO_Volue_cubic_ang 466.67

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.2714201688797218

OPENEYE_Name (2~{S})-2-[(6-butoxy-2-naphthyl)sulfonylamino]pentanedioic acid

SMILES c1cc(cc2c1cc(cc2)S(=O)(=O)NC(C(=O)O)CCC(=O)O)OCCCC

Canonical_SMILES CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

AuxInfo 1/1/N:13,15,17,1,2,3,4,16,14,18,5,6,7,8,9,10,19,11,12,20,21,25,22,26,23,24,27,28/E:(21,22)(23,24)(25,26)/F:13,15,17,1,2,3,4,16,14,18,5,6,7,8,9,10,19,11,12,20,25,21,26,22,23,24,27,28/E:(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s11;s13;s14;s15;s17;s12s16;s19;d11;d12;;;s11;s12;s9s18;s10s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;8.6699,.0093,0;6.5712,2.3748,0;-.8596,-4.5012,0;7.8038,.5091,0;-.8611,-3.5012,0;6.9376,1.0088,0;-.8625,-2.5012,0;-.8639,-1.5012,0;6.0714,1.5086,0;5.2053,2.0084,0;8.6702,-.9907,0;7.5712,2.375,0;3.8392,2.374,0;4.8396,.6422,0;9.5358,.5095,0;6.071,3.2406,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.3596,-4.5005,0;-1.3596,-4.5019,0;-.8589,-5.0012,0;7.5539,.076,0;8.0536,.9421,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;6.6877,.5758,0;7.1875,1.4419,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;

Duplicates DB08105;DB08106

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.sdf

Formula	C₁₉H₂₃NO₇S
MW	409.45
InChIKey	UAGYXJBYAFGRFR-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	4.0867
PSA	138.38
MR	103.528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.4312
PM7_Total_Energy_ev	-5075.03142
PM7_Electronic_Energy_ev	-40689.36862
PM7_Dipole_Debye	6.9397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	389.27
PM7_COSMO_Volue_cubic_ang	466.67
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.2714201688797218
OPENEYE_Name	(2~{S})-2-[(6-butoxy-2-naphthyl)sulfonylamino]pentanedioic acid
SMILES	c1cc(cc2c1cc(cc2)S(=O)(=O)NC(C(=O)O)CCC(=O)O)OCCCC
Canonical_SMILES	CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C19H23NO7S/c1-2-3-10-27-15-6-4-14-12-16(7-5-13(14)11-15)28(25,26)20-17(19(23)24)8-9-18(21)22/h4-7,11-12,17,20H,2-3,8-10H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
AuxInfo	1/1/N:13,15,17,1,2,3,4,16,14,18,5,6,7,8,9,10,19,11,12,20,21,25,22,26,23,24,27,28/E:(21,22)(23,24)(25,26)/F:13,15,17,1,2,3,4,16,14,18,5,6,7,8,9,10,19,11,12,20,25,21,26,22,23,24,27,28/E:(25,26)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s11;s13;s14;s15;s17;s12s16;s19;d11;d12;;;s11;s12;s9s18;s10s20d23d24;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s26;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;8.6699,.0093,0;6.5712,2.3748,0;-.8596,-4.5012,0;7.8038,.5091,0;-.8611,-3.5012,0;6.9376,1.0088,0;-.8625,-2.5012,0;-.8639,-1.5012,0;6.0714,1.5086,0;5.2053,2.0084,0;8.6702,-.9907,0;7.5712,2.375,0;3.8392,2.374,0;4.8396,.6422,0;9.5358,.5095,0;6.071,3.2406,0;-.8653,-.5012,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.3596,-4.5005,0;-1.3596,-4.5019,0;-.8589,-5.0012,0;7.5539,.076,0;8.0536,.9421,0;-1.3611,-3.5019,0;-.3611,-3.5005,0;6.6877,.5758,0;7.1875,1.4419,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;
Duplicates	DB08105;DB08106
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08105.sdf