CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13273_s0_p7 (11005)

Formula C₁₇H₂₇N₂O₄S

MW 355.47

InChIKey UNRHXEPDKXPRTM-IUPLERNANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.3267

PSA 85.29

MR 98.3329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.9336

PM7_Total_Energy_ev -4176.96292

PM7_Electronic_Energy_ev -33034.87846

PM7_Dipole_Debye 21.66696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.114

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 378.8

PM7_COSMO_Volue_cubic_ang 431.46

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 12.114

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -7.7675

PM7_Electronigativity_ev 7.7675

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 6.9405333314160815

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

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

Canonical_SMILES CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC

InChI 1/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/p+1/fC17H27N2O4S/h18-19H/q+1

InChI_3D 1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1

AuxInfo 1/1/N:12,13,14,16,17,8,9,2,1,10,3,15,11,6,4,5,7,19,18,20,21,22,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;;s11;s12;s13;s10s11s16;s7s15;d7;;;s5s14;s6s17d21d22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/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;7.2052,5.9332,0;.6945,6.7967,0;2.1899,2.4664,0;-.673,2.8406,0;6.2052,5.9328,0;.5008,1.5426,0;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;7.205,6.4332,0;7.2054,5.4332,0;7.7052,5.9334,0;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;6.2054,5.4328,0;6.205,6.4328,0;3.1908,3.3314,0;.835,1.9145,0;

Duplicates DB13273_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.sdf

Formula	C₁₇H₂₇N₂O₄S
MW	355.47
InChIKey	UNRHXEPDKXPRTM-IUPLERNANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.3267
PSA	85.29
MR	98.3329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.9336
PM7_Total_Energy_ev	-4176.96292
PM7_Electronic_Energy_ev	-33034.87846
PM7_Dipole_Debye	21.66696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.114
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	378.8
PM7_COSMO_Volue_cubic_ang	431.46
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	12.114
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-7.7675
PM7_Electronigativity_ev	7.7675
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	6.9405333314160815
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-benzamide
SMILES	c1cc(cc(c1OC)C(=O)NCC2CCC[NH+]2CC)S(=O)(=O)CC
Canonical_SMILES	CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)CC
InChI	1/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/p+1/fC17H27N2O4S/h18-19H/q+1
InChI_3D	1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)/p+1/t13-/m0/s1
AuxInfo	1/1/N:12,13,14,16,17,8,9,2,1,10,3,15,11,6,4,5,7,19,18,20,21,22,23,24/E:(21,22)/F:m/E:m/CRV:24.6/rA:51cCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s8;s9;;;;s11;s12;s13;s10s11s16;s7s15;d7;;;s5s14;s6s17d21d22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s18;/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;7.2052,5.9332,0;.6945,6.7967,0;2.1899,2.4664,0;-.673,2.8406,0;6.2052,5.9328,0;.5008,1.5426,0;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;7.205,6.4332,0;7.2054,5.4332,0;7.7052,5.9334,0;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;6.2054,5.4328,0;6.205,6.4328,0;3.1908,3.3314,0;.835,1.9145,0;
Duplicates	DB13273_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p7.sdf