CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08107 (7654)

Formula C₂₀H₂₅NO₇S

MW 423.48

InChIKey LIGACKDHLKEZFH-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 6

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 -0.34

logP 4.4768

PSA 138.38

MR 108.335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.23245

PM7_Total_Energy_ev -5224.86204

PM7_Electronic_Energy_ev -41024.83237

PM7_Dipole_Debye 7.60393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 427.12

PM7_COSMO_Volue_cubic_ang 487.78

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 3.3859394096323148

OPENEYE_Name (2~{R})-2-[(6-pentoxy-2-naphthyl)sulfonylamino]pentanedioic acid

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

Canonical_SMILES CCCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O

InChI 1/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1

AuxInfo 1/1/N:13,15,17,18,1,2,3,4,16,14,19,5,6,7,8,9,10,20,11,12,21,22,26,23,27,24,25,28,29/E:(22,23)(24,25)(26,27)/F:13,15,17,18,1,2,3,4,16,14,19,5,6,7,8,9,10,20,11,12,21,26,22,27,23,24,25,28,29/E:(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s11;s13;s14;s15;s17;s18;s12s16;s20;d11;d12;;;s11;s12;s9s19;s10s21d24d25;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s27;/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;-4.8639,-1.5069,0;7.8038,.5091,0;-3.8639,-1.5055,0;6.9376,1.0088,0;-2.8639,-1.5041,0;-1.8639,-1.5026,0;-.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;-4.8632,-2.0069,0;-4.8646,-1.0069,0;-5.3639,-1.5076,0;7.5539,.076,0;8.0536,.9421,0;-3.8646,-1.0055,0;-3.8632,-2.0055,0;6.6877,.5758,0;7.1875,1.4419,0;-2.8646,-1.0041,0;-2.8632,-2.0041,0;-1.8646,-1.0027,0;-1.8632,-2.0026,0;-.8632,-2.0012,0;-.3639,-1.5005,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;

Duplicates DB08107

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.sdf

Formula	C₂₀H₂₅NO₇S
MW	423.48
InChIKey	LIGACKDHLKEZFH-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	6
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	-0.34
logP	4.4768
PSA	138.38
MR	108.335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.23245
PM7_Total_Energy_ev	-5224.86204
PM7_Electronic_Energy_ev	-41024.83237
PM7_Dipole_Debye	7.60393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	427.12
PM7_COSMO_Volue_cubic_ang	487.78
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	3.3859394096323148
OPENEYE_Name	(2~{R})-2-[(6-pentoxy-2-naphthyl)sulfonylamino]pentanedioic acid
SMILES	c1cc(cc2c1cc(cc2)S(=O)(=O)NC(C(=O)O)CCC(=O)O)OCCCCC
Canonical_SMILES	CCCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
InChI	1/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
AuxInfo	1/1/N:13,15,17,18,1,2,3,4,16,14,19,5,6,7,8,9,10,20,11,12,21,22,26,23,27,24,25,28,29/E:(22,23)(24,25)(26,27)/F:13,15,17,18,1,2,3,4,16,14,19,5,6,7,8,9,10,20,11,12,21,26,22,27,23,24,25,28,29/E:(26,27)/CRV:29.6/rA:54cCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;s11;s13;s14;s15;s17;s18;s12s16;s20;d11;d12;;;s11;s12;s9s19;s10s21d24d25;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s27;/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;-4.8639,-1.5069,0;7.8038,.5091,0;-3.8639,-1.5055,0;6.9376,1.0088,0;-2.8639,-1.5041,0;-1.8639,-1.5026,0;-.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;-4.8632,-2.0069,0;-4.8646,-1.0069,0;-5.3639,-1.5076,0;7.5539,.076,0;8.0536,.9421,0;-3.8646,-1.0055,0;-3.8632,-2.0055,0;6.6877,.5758,0;7.1875,1.4419,0;-2.8646,-1.0041,0;-2.8632,-2.0041,0;-1.8646,-1.0027,0;-1.8632,-2.0026,0;-.8632,-2.0012,0;-.3639,-1.5005,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;
Duplicates	DB08107
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08107.sdf