CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02925 (3201)

Formula C₁₇H₁₈N₂O₅S

MW 362.4

InChIKey UJEWTUDSLQGTOA-VFSNKAIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 4.2708

PSA 118.31

MR 95.5537

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.38656

PM7_Total_Energy_ev -4355.9036

PM7_Electronic_Energy_ev -34210.47546

PM7_Dipole_Debye 7.4762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 334.64

PM7_COSMO_Volue_cubic_ang 401.78

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.278

PM7_Global_Hardness_ev 3.639

PM7_Global_Softness_ev 0.2748007694421544

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -0.90975

PM7_Electrophilicity_ev 3.0106843913162957

OPENEYE_Name 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid

SMILES c1ccc(cc1)Oc2c(cc(cc2S(=O)(=O)N)C(=O)O)N3CCCC3

Canonical_SMILES OC(=O)c1cc(N2CCCC2)c(c(c1)S(=O)(=O)N)Oc1ccccc1

InChI 1/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)/f/h20H,18H2

InChI_3D 1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)

AuxInfo 1/1/N:1,2,3,14,15,4,5,16,17,6,7,8,10,9,12,11,13,19,18,20,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(20,21)(22,23)/F:1,2,3,14,15,4,5,16,17,6,7,8,10,9,12,11,13,19,18,23,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;s8;;s14;s14;s15;s9s16s17;;d13;;;s13;s10s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s23;/rC:-5.1465,4.0359,0;-4.2834,4.541,0;-5.1463,3.0358,0;-3.4113,4.0411,0;-4.2743,2.5359,0;1.3638,3.0452,0;.4961,4.5478,0;1.3667,4.0452,0;.4993,2.5426,0;-3.4024,3.036,0;-.3713,3.0451,0;-.3773,4.0503,0;2.2334,4.544,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.7434,5.4163,0;2.2347,5.544,0;-2.1094,5.0501,0;-1.7433,3.6841,0;3.0987,4.0428,0;-1.8842,2.1655,0;-1.2434,4.5502,0;-5.5802,4.2846,0;-4.2856,5.041,0;-5.579,2.7852,0;-2.9798,4.2936,0;-4.2743,2.0359,0;1.7969,2.7952,0;.4975,5.0478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.2434,5.4163,0;-.9935,5.8492,0;3.5321,4.2922,0;

Duplicates DB02925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.sdf

Formula	C₁₇H₁₈N₂O₅S
MW	362.4
InChIKey	UJEWTUDSLQGTOA-VFSNKAIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	4.2708
PSA	118.31
MR	95.5537
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.38656
PM7_Total_Energy_ev	-4355.9036
PM7_Electronic_Energy_ev	-34210.47546
PM7_Dipole_Debye	7.4762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	334.64
PM7_COSMO_Volue_cubic_ang	401.78
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.278
PM7_Global_Hardness_ev	3.639
PM7_Global_Softness_ev	0.2748007694421544
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-0.90975
PM7_Electrophilicity_ev	3.0106843913162957
OPENEYE_Name	4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid
SMILES	c1ccc(cc1)Oc2c(cc(cc2S(=O)(=O)N)C(=O)O)N3CCCC3
Canonical_SMILES	OC(=O)c1cc(N2CCCC2)c(c(c1)S(=O)(=O)N)Oc1ccccc1
InChI	1/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)/f/h20H,18H2
InChI_3D	1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
AuxInfo	1/1/N:1,2,3,14,15,4,5,16,17,6,7,8,10,9,12,11,13,19,18,20,23,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(20,21)(22,23)/F:1,2,3,14,15,4,5,16,17,6,7,8,10,9,12,11,13,19,18,23,20,21,22,24,25/E:(2,3)(4,5)(6,7)(8,9)(22,23)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;s6;d4s5;d9;d7s11;s8;;s14;s14;s15;s9s16s17;;d13;;;s13;s10s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s23;/rC:-5.1465,4.0359,0;-4.2834,4.541,0;-5.1463,3.0358,0;-3.4113,4.0411,0;-4.2743,2.5359,0;1.3638,3.0452,0;.4961,4.5478,0;1.3667,4.0452,0;.4993,2.5426,0;-3.4024,3.036,0;-.3713,3.0451,0;-.3773,4.0503,0;2.2334,4.544,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.7434,5.4163,0;2.2347,5.544,0;-2.1094,5.0501,0;-1.7433,3.6841,0;3.0987,4.0428,0;-1.8842,2.1655,0;-1.2434,4.5502,0;-5.5802,4.2846,0;-4.2856,5.041,0;-5.579,2.7852,0;-2.9798,4.2936,0;-4.2743,2.0359,0;1.7969,2.7952,0;.4975,5.0478,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.2434,5.4163,0;-.9935,5.8492,0;3.5321,4.2922,0;
Duplicates	DB02925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02925.sdf