CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07233 (6632)

Formula C₂₂H₂₂N₂O₅S

MW 426.49

InChIKey SFVPXERGVLDWIS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 4.3243

PSA 116.87

MR 114.108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.36879

PM7_Total_Energy_ev -5023.17414

PM7_Electronic_Energy_ev -43750.65965

PM7_Dipole_Debye 8.43165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 391.41

PM7_COSMO_Volue_cubic_ang 505.15

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.386132231655549

OPENEYE_Name (2~{R})-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1~{H}-indol-3-yl)propanoic acid

SMILES C(#CCOc1ccc(cc1)S(=O)(=O)NC(C(=O)O)Cc2c[nH]c3c2cc(cc3)C)C

Canonical_SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cc(C)cc2

InChI 1/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,5,6,7,8,4,20,9,21,10,12,13,15,16,11,14,22,17,23,24,25,28,26,27,29,30/E:(6,7)(8,9)(25,26)(27,28)/F:18,19,1,2,3,5,6,7,8,4,20,9,21,10,12,13,15,16,11,14,22,17,23,24,28,25,26,27,29,30/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;s9;s3d9;d10s11;s4d11;s5d6;s7d8;;s1;s12;s2;s13;s17s21;s10s14;s22;d17;;;s17;s15s20;s16s24d26d27;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:10.5291,-1.9783,0;9.8599,-2.7215,0;0,1.0058,0;.868,1.5138,0;6.8764,-4.7448,0;7.2372,-3.0477,0;5.8932,-4.5357,0;6.254,-2.8387,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;7.5434,-3.9997,0;5.577,-3.5816,0;2.3607,-2.5236,0;11.1982,-1.2352,0;-.8653,-.5013,0;9.1907,-3.4646,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.3909,-4.3518,0;4.8068,-2.3955,0;2.1527,-3.5018,0;8.5216,-4.2077,0;4.5988,-3.3737,0;-.4337,1.2545,0;.868,2.0138,0;7.0316,-5.2201,0;7.5723,-2.6767,0;5.5597,-4.9083,0;6.1009,-2.3627,0;.8677,-.9978,0;3.7858,.5023,0;10.8267,-.9006,0;11.5698,-1.5698,0;11.5328,-.8637,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;9.5623,-3.7991,0;8.8192,-3.13,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;1.6772,-3.6562,0;

Duplicates DB07233

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.sdf

Formula	C₂₂H₂₂N₂O₅S
MW	426.49
InChIKey	SFVPXERGVLDWIS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	4.3243
PSA	116.87
MR	114.108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.36879
PM7_Total_Energy_ev	-5023.17414
PM7_Electronic_Energy_ev	-43750.65965
PM7_Dipole_Debye	8.43165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	391.41
PM7_COSMO_Volue_cubic_ang	505.15
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.386132231655549
OPENEYE_Name	(2~{R})-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methyl-1~{H}-indol-3-yl)propanoic acid
SMILES	C(#CCOc1ccc(cc1)S(=O)(=O)NC(C(=O)O)Cc2c[nH]c3c2cc(cc3)C)C
Canonical_SMILES	CC#CCOc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cc(C)cc2
InChI	1/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,5,6,7,8,4,20,9,21,10,12,13,15,16,11,14,22,17,23,24,25,28,26,27,29,30/E:(6,7)(8,9)(25,26)(27,28)/F:18,19,1,2,3,5,6,7,8,4,20,9,21,10,12,13,15,16,11,14,22,17,23,24,28,25,26,27,29,30/E:(6,7)(8,9)(27,28)/CRV:30.6/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;s6;;;s9;s3d9;d10s11;s4d11;s5d6;s7d8;;s1;s12;s2;s13;s17s21;s10s14;s22;d17;;;s17;s15s20;s16s24d26d27;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s28;/rC:10.5291,-1.9783,0;9.8599,-2.7215,0;0,1.0058,0;.868,1.5138,0;6.8764,-4.7448,0;7.2372,-3.0477,0;5.8932,-4.5357,0;6.254,-2.8387,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;7.5434,-3.9997,0;5.577,-3.5816,0;2.3607,-2.5236,0;11.1982,-1.2352,0;-.8653,-.5013,0;9.1907,-3.4646,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;4.3909,-4.3518,0;4.8068,-2.3955,0;2.1527,-3.5018,0;8.5216,-4.2077,0;4.5988,-3.3737,0;-.4337,1.2545,0;.868,2.0138,0;7.0316,-5.2201,0;7.5723,-2.6767,0;5.5597,-4.9083,0;6.1009,-2.3627,0;.8677,-.9978,0;3.7858,.5023,0;10.8267,-.9006,0;11.5698,-1.5698,0;11.5328,-.8637,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;9.5623,-3.7991,0;8.8192,-3.13,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;1.6772,-3.6562,0;
Duplicates	DB07233
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07233.sdf