CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08112 (7661)

Formula C₂₃H₁₉FN₂O₇S

MW 486.47

InChIKey IRJUSGUHNFMVCK-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 4.49758

PSA 162.17

MR 118.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.85878

PM7_Total_Energy_ev -6162.77444

PM7_Electronic_Energy_ev -49749.66016

PM7_Dipole_Debye 3.98933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 442.42

PM7_COSMO_Volue_cubic_ang 540.09

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -5.2635

PM7_Electronigativity_ev 5.2635

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 3.5577799216643125

OPENEYE_Name (2~{R})-2-[[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-naphthyl]sulfonylamino]pentanedioic acid

SMILES C(#N)c1ccc(c(c1)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O

InChI 1/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/f/h27,29H

InChI_3D 1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

AuxInfo 1/1/N:2,5,3,4,6,7,22,21,8,9,10,1,20,11,12,13,14,15,17,16,23,18,19,33,24,25,26,30,27,31,28,29,32,34/E:(27,28)(29,30)(31,32)/F:2,5,3,4,6,7,22,21,8,9,10,1,20,11,12,13,14,15,17,16,23,18,19,33,24,25,30,26,31,27,28,29,32,34/E:(31,32)/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;d4;;;;s1s2d8;s4s9;s3s10d12;s5;s6d9;s8d14;s7d10;;;s14;s18;s21;s19s22;t1;s23;d18;d19;;;s18;s19;s15s20;s16;s17s25d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;/rC:-.8715,-5.5064,0;-1.7324,-4.0025,0;.8679,1.5135,0;2.6038,-.4989,0;-1.7338,-3.0025,0;0,1.0057,0;3.4748,.0022,0;.0027,-4.0051,0;.8679,-.4978,0;2.6012,1.5124,0;-.8686,-4.5064,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;.0102,-3,0;3.4735,1.0079,0;8.6699,.0093,0;6.5712,2.3748,0;-.8639,-1.5012,0;7.8038,.5091,0;6.9376,1.0088,0;6.0714,1.5086,0;-.8745,-6.5064,0;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;.877,-2.5013,0;4.3394,1.5081,0;-2.1658,-4.2519,0;.8679,2.0135,0;2.6037,-.9989,0;-2.1668,-2.7525,0;-.4337,1.2544,0;3.9078,-.2479,0;.4346,-4.257,0;.8677,-.9978,0;2.5999,2.0124,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;7.5539,.076,0;8.0536,.9421,0;6.6877,.5758,0;7.1875,1.4419,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;

Duplicates DB08112

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.sdf

Formula	C₂₃H₁₉FN₂O₇S
MW	486.47
InChIKey	IRJUSGUHNFMVCK-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	4.49758
PSA	162.17
MR	118.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.85878
PM7_Total_Energy_ev	-6162.77444
PM7_Electronic_Energy_ev	-49749.66016
PM7_Dipole_Debye	3.98933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	442.42
PM7_COSMO_Volue_cubic_ang	540.09
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-5.2635
PM7_Electronigativity_ev	5.2635
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	3.5577799216643125
OPENEYE_Name	(2~{R})-2-[[6-[(4-cyano-2-fluoro-phenyl)methoxy]-2-naphthyl]sulfonylamino]pentanedioic acid
SMILES	C(#N)c1ccc(c(c1)F)COc2ccc3cc(ccc3c2)S(=O)(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	N#Cc1ccc(c(c1)F)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O
InChI	1/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/f/h27,29H
InChI_3D	1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1
AuxInfo	1/1/N:2,5,3,4,6,7,22,21,8,9,10,1,20,11,12,13,14,15,17,16,23,18,19,33,24,25,26,30,27,31,28,29,32,34/E:(27,28)(29,30)(31,32)/F:2,5,3,4,6,7,22,21,8,9,10,1,20,11,12,13,14,15,17,16,23,18,19,33,24,25,30,26,31,27,28,29,32,34/E:(31,32)/CRV:34.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOFSHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;d4;;;;s1s2d8;s4s9;s3s10d12;s5;s6d9;s8d14;s7d10;;;s14;s18;s21;s19s22;t1;s23;d18;d19;;;s18;s19;s15s20;s16;s17s25d28d29;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;/rC:-.8715,-5.5064,0;-1.7324,-4.0025,0;.8679,1.5135,0;2.6038,-.4989,0;-1.7338,-3.0025,0;0,1.0057,0;3.4748,.0022,0;.0027,-4.0051,0;.8679,-.4978,0;2.6012,1.5124,0;-.8686,-4.5064,0;1.7371,0,0;1.7358,1.0057,0;-.8625,-2.5012,0;;.0102,-3,0;3.4735,1.0079,0;8.6699,.0093,0;6.5712,2.3748,0;-.8639,-1.5012,0;7.8038,.5091,0;6.9376,1.0088,0;6.0714,1.5086,0;-.8745,-6.5064,0;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;.877,-2.5013,0;4.3394,1.5081,0;-2.1658,-4.2519,0;.8679,2.0135,0;2.6037,-.9989,0;-2.1668,-2.7525,0;-.4337,1.2544,0;3.9078,-.2479,0;.4346,-4.257,0;.8677,-.9978,0;2.5999,2.0124,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;7.5539,.076,0;8.0536,.9421,0;6.6877,.5758,0;7.1875,1.4419,0;5.8216,1.0755,0;5.2051,2.5084,0;9.9689,.2596,0;6.3209,3.6737,0;
Duplicates	DB08112
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08112.sdf