CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13523_s0_p7 (11285)

Formula C₁₇H₂₆N₃O₅S

MW 384.47

InChIKey RYJXBGGBZJGVQF-HNAWWKESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 3.0555

PSA 120.54

MR 102.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.37572

PM7_Total_Energy_ev -4643.91852

PM7_Electronic_Energy_ev -38475.06495

PM7_Dipole_Debye 12.61826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.614

PM7_COSMO_Area_square_ang 384.44

PM7_COSMO_Volue_cubic_ang 455.92

PM7_Electron_Affinity_ev 3.614

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.677

PM7_Electronigativity_ev 7.677

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 7.2528093773074085

OPENEYE_Name ~{N}-[[(1~{R},2~{R})-1-allylpyrrolidin-1-ium-2-yl]methyl]-2,3-dimethoxy-5-sulfamoyl-benzamide

SMILES c1c(c(c(cc1S(=O)(=O)N)OC)OC)C(=O)NCC2CCC[NH+]2CC=C

Canonical_SMILES C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N

InChI 1/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/p+1/fC17H26N3O5S/h19-20H,18H2/q+1

InChI_3D 1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/p+1/t12-/m1/s1

AuxInfo 1/1/N:7,14,15,8,10,11,16,12,1,2,17,13,6,3,4,5,9,19,20,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:52cCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;d7;s3;;s10;s10;s11;;;s8;s13;s12s13s16;;s9s17;d9;;;s4s14;s5s15;s6s19d22d23;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s18;/rC:2.1923,5.9357,0;3.697,6.7995,0;2.6927,5.064,0;4.1974,5.9277,0;3.6927,5.0643,0;2.6919,6.8079,0;-2.3214,3.3722,0;-1.3437,3.5823,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7008,6.7877,0;5.1905,4.1945,0;-.673,2.8406,0;2.1899,2.4664,0;.5008,1.5426,0;1.6963,8.5425,0;2.6908,3.3319,0;1.1918,4.1995,0;1.3268,7.1774,0;3.0614,8.173,0;5.1974,5.9237,0;4.1905,4.1971,0;2.1941,7.6752,0;1.6923,5.9355,0;3.9494,7.2311,0;-2.6568,3.7431,0;-2.4749,2.8964,0;-1.1903,4.0581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.2688,7.0395,0;6.1328,6.536,0;5.9525,7.2198,0;5.1918,4.6945,0;5.1893,3.6945,0;5.6905,4.1933,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;1.1963,8.5437,0;1.9473,8.9749,0;3.1908,3.3314,0;.835,1.9145,0;

Duplicates DB13523_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.sdf

Formula	C₁₇H₂₆N₃O₅S
MW	384.47
InChIKey	RYJXBGGBZJGVQF-HNAWWKESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	3.0555
PSA	120.54
MR	102.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.37572
PM7_Total_Energy_ev	-4643.91852
PM7_Electronic_Energy_ev	-38475.06495
PM7_Dipole_Debye	12.61826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.614
PM7_COSMO_Area_square_ang	384.44
PM7_COSMO_Volue_cubic_ang	455.92
PM7_Electron_Affinity_ev	3.614
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.677
PM7_Electronigativity_ev	7.677
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	7.2528093773074085
OPENEYE_Name	~{N}-[[(1~{R},2~{R})-1-allylpyrrolidin-1-ium-2-yl]methyl]-2,3-dimethoxy-5-sulfamoyl-benzamide
SMILES	c1c(c(c(cc1S(=O)(=O)N)OC)OC)C(=O)NCC2CCC[NH+]2CC=C
Canonical_SMILES	C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N
InChI	1/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/p+1/fC17H26N3O5S/h19-20H,18H2/q+1
InChI_3D	1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)/p+1/t12-/m1/s1
AuxInfo	1/1/N:7,14,15,8,10,11,16,12,1,2,17,13,6,3,4,5,9,19,20,18,21,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:52cCCCCCCCCCCCCCCCCCN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;d7;s3;;s10;s10;s11;;;s8;s13;s12s13s16;;s9s17;d9;;;s4s14;s5s15;s6s19d22d23;s1;s2;s7;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s19;s19;s20;s18;/rC:2.1923,5.9357,0;3.697,6.7995,0;2.6927,5.064,0;4.1974,5.9277,0;3.6927,5.0643,0;2.6919,6.8079,0;-2.3214,3.3722,0;-1.3437,3.5823,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.7008,6.7877,0;5.1905,4.1945,0;-.673,2.8406,0;2.1899,2.4664,0;.5008,1.5426,0;1.6963,8.5425,0;2.6908,3.3319,0;1.1918,4.1995,0;1.3268,7.1774,0;3.0614,8.173,0;5.1974,5.9237,0;4.1905,4.1971,0;2.1941,7.6752,0;1.6923,5.9355,0;3.9494,7.2311,0;-2.6568,3.7431,0;-2.4749,2.8964,0;-1.1903,4.0581,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;5.2688,7.0395,0;6.1328,6.536,0;5.9525,7.2198,0;5.1918,4.6945,0;5.1893,3.6945,0;5.6905,4.1933,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;1.1963,8.5437,0;1.9473,8.9749,0;3.1908,3.3314,0;.835,1.9145,0;
Duplicates	DB13523_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13523_s0_p7.sdf