CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13273_s0_p0 (11004)

Formula C₁₇H₂₆N₂O₄S

MW 354.46

InChIKey UNRHXEPDKXPRTM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.1125

PSA 84.09

MR 97.3702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.51993

PM7_Total_Energy_ev -4169.38764

PM7_Electronic_Energy_ev -32600.97923

PM7_Dipole_Debye 7.2385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 376.25

PM7_COSMO_Volue_cubic_ang 432.06

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.8017566357831476

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

SMILES c1cc(cc(c1OC)C(=O)NCC2CCCN2CC)S(=O)(=O)CC

Canonical_SMILES CCN1CCC[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)/f/h18H

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)/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:50cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1911,5.9313,0;5.1963,5.9317,0;5.197,4.1967,0;4.1918,4.1963,0;3.6939,5.0636,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;7.4535,7.0651,0;2.1936,5.9291,0;2.1899,2.4664,0;.4981,3.2926,0;7.4539,6.0651,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;8.4543,5.0655,0;7.4547,4.0651,0;2.6939,5.0633,0;7.4543,5.0651,0;3.9403,6.3639,0;5.4448,6.3656,0;5.4458,3.7631,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;6.9535,7.0649,0;7.9535,7.0653,0;7.4534,7.5651,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;7.9539,6.0653,0;6.9539,6.0649,0;2.4413,3.7652,0;

Duplicates DB13273_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.sdf

Formula	C₁₇H₂₆N₂O₄S
MW	354.46
InChIKey	UNRHXEPDKXPRTM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.1125
PSA	84.09
MR	97.3702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.51993
PM7_Total_Energy_ev	-4169.38764
PM7_Electronic_Energy_ev	-32600.97923
PM7_Dipole_Debye	7.2385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	376.25
PM7_COSMO_Volue_cubic_ang	432.06
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.8017566357831476
OPENEYE_Name	~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-benzamide
SMILES	c1cc(cc(c1OC)C(=O)NCC2CCCN2CC)S(=O)(=O)CC
Canonical_SMILES	CCN1CCC[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)/f/h18H
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)/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:50cCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.1911,5.9313,0;5.1963,5.9317,0;5.197,4.1967,0;4.1918,4.1963,0;3.6939,5.0636,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;7.4535,7.0651,0;2.1936,5.9291,0;2.1899,2.4664,0;.4981,3.2926,0;7.4539,6.0651,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;8.4543,5.0655,0;7.4547,4.0651,0;2.6939,5.0633,0;7.4543,5.0651,0;3.9403,6.3639,0;5.4448,6.3656,0;5.4458,3.7631,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.0034,4.2918,0;.9966,4.2934,0;.4958,4.7926,0;6.9535,7.0649,0;7.9535,7.0653,0;7.4534,7.5651,0;2.6265,6.1793,0;1.7607,5.6789,0;1.9434,6.362,0;2.6227,2.216,0;1.7572,2.7169,0;.9981,3.2934,0;-.0019,3.2918,0;7.9539,6.0653,0;6.9539,6.0649,0;2.4413,3.7652,0;
Duplicates	DB13273_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13273_s0_p0.sdf