CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07238 (6639)

Formula C₂₂H₂₃FN₂O₅S

MW 446.49

InChIKey WTDWVLJJJOTABN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

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 2.89

logP 4.7059

PSA 108.23

MR 116.21

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.6338

PM7_Total_Energy_ev -5501.97429

PM7_Electronic_Energy_ev -46139.66657

PM7_Dipole_Debye 6.28359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 421.17

PM7_COSMO_Volue_cubic_ang 508.14

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.0965

PM7_Electronigativity_ev 5.0965

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 3.3253504352835743

OPENEYE_Name 5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-~{N}-methyl-benzofuran-3-carboxamide

SMILES c1cc(ccc1c2c(c3cc(c(cc3o2)N(CCO)S(=O)(=O)C)C4CC4)C(=O)NC)F

Canonical_SMILES OCCN(S(=O)(=O)C)c1cc2oc(c(c2cc1C1CC1)C(=O)NC)c1ccc(cc1)F

InChI 1/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)/f/h24H

InChI_3D 1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

AuxInfo 1/1/N:19,20,16,17,1,2,3,4,21,22,5,6,18,8,13,10,7,11,12,9,14,15,30,23,24,29,25,26,27,28,31/E:(3,4)(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s5;s6d10;d6s7;s3d4;s8d9;s9;;s16;s10s16s17;;;;s21;s15s19;s11s21;d15;;;s12s14;s22;s13;s20s24d26d27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s29;/rC:5.5332,1.3699,0;5.5333,-.3651,0;6.5384,1.37,0;6.5385,-.365,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;2.6938,-.3125,0;;0,1.0058,0;1.736,1.0058,0;7.0462,.5025,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.1709,-1.8184,0;-2.1561,-1.6465,0;-1.5143,-.8772,0;2.6426,-2.9578,0;-1.524,3.8763,0;-2.3827,1.3738,0;-3.2472,.8712,0;2.3336,-2.0067,0;-1.5181,1.8763,0;3.9809,-1.4715,0;-.5211,2.8793,0;-2.5211,2.8734,0;2.6938,1.3169,0;-4.1118,.3687,0;8.0462,.5026,0;-1.5211,2.8763,0;5.2826,1.8026,0;5.2827,-.7977,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;.868,2.0138,0;-1.1702,-2.3184,0;-.6786,-1.731,0;-2.5897,-1.3976,0;-2.326,-2.1168,0;-1.8365,-.4949,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;-2.024,3.8748,0;-1.024,3.8778,0;-1.5255,4.3763,0;-2.6339,1.806,0;-2.1314,.9415,0;-2.9959,.4389,0;-3.4985,1.3035,0;1.8445,-1.9027,0;-4.1103,-.1313,0;

Duplicates DB07238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.sdf

Formula	C₂₂H₂₃FN₂O₅S
MW	446.49
InChIKey	WTDWVLJJJOTABN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
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	2.89
logP	4.7059
PSA	108.23
MR	116.21
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.6338
PM7_Total_Energy_ev	-5501.97429
PM7_Electronic_Energy_ev	-46139.66657
PM7_Dipole_Debye	6.28359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	421.17
PM7_COSMO_Volue_cubic_ang	508.14
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.0965
PM7_Electronigativity_ev	5.0965
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	3.3253504352835743
OPENEYE_Name	5-cyclopropyl-2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-~{N}-methyl-benzofuran-3-carboxamide
SMILES	c1cc(ccc1c2c(c3cc(c(cc3o2)N(CCO)S(=O)(=O)C)C4CC4)C(=O)NC)F
Canonical_SMILES	OCCN(S(=O)(=O)C)c1cc2oc(c(c2cc1C1CC1)C(=O)NC)c1ccc(cc1)F
InChI	1/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)/f/h24H
InChI_3D	1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
AuxInfo	1/1/N:19,20,16,17,1,2,3,4,21,22,5,6,18,8,13,10,7,11,12,9,14,15,30,23,24,29,25,26,27,28,31/E:(3,4)(5,6)(7,8)(28,29)/F:m/E:m/CRV:31.6/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s5;s6d10;d6s7;s3d4;s8d9;s9;;s16;s10s16s17;;;;s21;s15s19;s11s21;d15;;;s12s14;s22;s13;s20s24d26d27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s29;/rC:5.5332,1.3699,0;5.5333,-.3651,0;6.5384,1.37,0;6.5385,-.365,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;5.0358,.5024,0;2.6938,-.3125,0;;0,1.0058,0;1.736,1.0058,0;7.0462,.5025,0;3.2858,.5023,0;3.0028,-1.2636,0;-1.1709,-1.8184,0;-2.1561,-1.6465,0;-1.5143,-.8772,0;2.6426,-2.9578,0;-1.524,3.8763,0;-2.3827,1.3738,0;-3.2472,.8712,0;2.3336,-2.0067,0;-1.5181,1.8763,0;3.9809,-1.4715,0;-.5211,2.8793,0;-2.5211,2.8734,0;2.6938,1.3169,0;-4.1118,.3687,0;8.0462,.5026,0;-1.5211,2.8763,0;5.2826,1.8026,0;5.2827,-.7977,0;6.7871,1.8038,0;6.7873,-.7987,0;.8677,-.9978,0;.868,2.0138,0;-1.1702,-2.3184,0;-.6786,-1.731,0;-2.5897,-1.3976,0;-2.326,-2.1168,0;-1.8365,-.4949,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;-2.024,3.8748,0;-1.024,3.8778,0;-1.5255,4.3763,0;-2.6339,1.806,0;-2.1314,.9415,0;-2.9959,.4389,0;-3.4985,1.3035,0;1.8445,-1.9027,0;-4.1103,-.1313,0;
Duplicates	DB07238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07238.sdf