CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16021_p7 (12735)

Formula C₁₅H₂₄N₃O₄S

MW 342.43

InChIKey BGRJTUBHPOOWDU-STIOAWOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 2.8808

PSA 111.31

MR 91.4263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.74058

PM7_Total_Energy_ev -4076.90068

PM7_Electronic_Energy_ev -31057.65684

PM7_Dipole_Debye 19.34132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.135

PM7_LUMO_Energy_ev -3.427

PM7_COSMO_Area_square_ang 357.02

PM7_COSMO_Volue_cubic_ang 401.16

PM7_Electron_Affinity_ev 3.427

PM7_Ionization_Energy_ev 12.135

PM7_Energy_Gap_ev 8.708

PM7_Global_Hardness_ev 4.354

PM7_Global_Softness_ev 0.2296738631143776

PM7_Chemical_Potential_ev -7.781

PM7_Electronigativity_ev 7.781

PM7_Back_Donation_Energy_ev -1.0885

PM7_Electrophilicity_ev 6.952682705558107

OPENEYE_Name ~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide

SMILES c1cc(cc(c1OC)C(=O)NCC2CCC[NH+]2CC)S(=O)(=O)N

Canonical_SMILES COc1ccc(cc1C(=O)NC[C@@H]1CCC[N@H+]1CC)S(=O)(=O)N

InChI 1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/p+1/fC15H24N3O4S/h17-18H,16H2/q+1

InChI_3D 1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/p+1/t11-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,2,1,10,3,14,11,6,4,5,7,17,18,16,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:47cCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;s11;s12;s10s11s15;;s7s14;d7;;;s5s13;s6s17d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;s16;/rC:2.692,6.799,0;3.6972,6.7993,0;3.6979,5.0643,0;2.6927,5.064,0;2.1948,5.9313,0;4.2052,5.932,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;.6945,6.7967,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;6.2052,5.9328,0;2.6908,3.3319,0;1.1918,4.1995,0;5.2049,6.9324,0;5.2056,4.9324,0;1.1948,5.9309,0;5.2052,5.9324,0;2.4412,7.2315,0;3.9458,7.2332,0;3.9468,4.6307,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.1274,7.0469,0;.2616,6.5465,0;.4443,7.2296,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;6.4551,6.3659,0;6.4554,5.4999,0;3.1908,3.3314,0;.835,1.9145,0;

Duplicates DB16021_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.sdf

Formula	C₁₅H₂₄N₃O₄S
MW	342.43
InChIKey	BGRJTUBHPOOWDU-STIOAWOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	2.8808
PSA	111.31
MR	91.4263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.74058
PM7_Total_Energy_ev	-4076.90068
PM7_Electronic_Energy_ev	-31057.65684
PM7_Dipole_Debye	19.34132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.135
PM7_LUMO_Energy_ev	-3.427
PM7_COSMO_Area_square_ang	357.02
PM7_COSMO_Volue_cubic_ang	401.16
PM7_Electron_Affinity_ev	3.427
PM7_Ionization_Energy_ev	12.135
PM7_Energy_Gap_ev	8.708
PM7_Global_Hardness_ev	4.354
PM7_Global_Softness_ev	0.2296738631143776
PM7_Chemical_Potential_ev	-7.781
PM7_Electronigativity_ev	7.781
PM7_Back_Donation_Energy_ev	-1.0885
PM7_Electrophilicity_ev	6.952682705558107
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-methoxy-5-sulfamoyl-benzamide
SMILES	c1cc(cc(c1OC)C(=O)NCC2CCC[NH+]2CC)S(=O)(=O)N
Canonical_SMILES	COc1ccc(cc1C(=O)NC[C@@H]1CCC[N@H+]1CC)S(=O)(=O)N
InChI	1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/p+1/fC15H24N3O4S/h17-18H,16H2/q+1
InChI_3D	1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/p+1/t11-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,2,1,10,3,14,11,6,4,5,7,17,18,16,19,20,21,22,23/E:(20,21)/F:m/E:m/CRV:23.6/rA:47cCCCCCCCCCCCCCCCN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;s11;s12;s10s11s15;;s7s14;d7;;;s5s13;s6s17d20d21;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s17;s18;s16;/rC:2.692,6.799,0;3.6972,6.7993,0;3.6979,5.0643,0;2.6927,5.064,0;2.1948,5.9313,0;4.2052,5.932,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;.6945,6.7967,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;6.2052,5.9328,0;2.6908,3.3319,0;1.1918,4.1995,0;5.2049,6.9324,0;5.2056,4.9324,0;1.1948,5.9309,0;5.2052,5.9324,0;2.4412,7.2315,0;3.9458,7.2332,0;3.9468,4.6307,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;1.1274,7.0469,0;.2616,6.5465,0;.4443,7.2296,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;6.4551,6.3659,0;6.4554,5.4999,0;3.1908,3.3314,0;.835,1.9145,0;
Duplicates	DB16021_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16021_p7.sdf