CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07505_p7 (6959)

Formula C₂₃H₃₃N₂O₃S

MW 417.59

InChIKey DGURGFSAQIBQCO-LYMFEMGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 5.0095

PSA 71.6

MR 121.639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.38297

PM7_Total_Energy_ev -4698.74267

PM7_Electronic_Energy_ev -44195.46887

PM7_Dipole_Debye 11.31967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.925

PM7_LUMO_Energy_ev -3.212

PM7_COSMO_Area_square_ang 419.29

PM7_COSMO_Volue_cubic_ang 536.85

PM7_Electron_Affinity_ev 3.212

PM7_Ionization_Energy_ev 11.925

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -7.5685

PM7_Electronigativity_ev 7.5685

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 6.574336307815908

OPENEYE_Name ~{N}-[[(3~{R},4~{R})-4-(benzyloxymethyl)pyrrolidin-1-ium-3-yl]methyl]-~{N}-isobutyl-benzenesulfonamide

SMILES c1ccc(cc1)COCC2C[NH2+]CC2CN(CC(C)C)S(=O)(=O)c3ccccc3

Canonical_SMILES CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1C[NH2+]C[C@@H]1COCc1ccccc1)C

InChI 1/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/p+1/fC23H33N2O3S/h24H/q+1

InChI_3D 1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/p+1/t21-,22-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,22,20,19,21,23,11,15,16,12,24,25,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14s15;;;s11;s15;s16;;s17s18s22;s13s14;s20s22;;;s19s21;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:7.6119,-1.4162,0;-2.9615,-5.0896,0;6.9437,-2.1602,0;7.3072,-.4637,0;-3.068,-4.0953,0;-2.0495,-5.4998,0;5.9608,-1.9497,0;6.3243,-.2532,0;-2.2543,-3.5051,0;-1.2357,-4.9097,0;5.6461,-.9951,0;-1.334,-3.9093,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.519,-2.6371,0;3.0246,-3.9578,0;4.6683,-.7856,0;.1814,-1.7406,0;2.7127,-.3666,0;1.1982,-3.1427,0;2.1114,-3.5503,0;.5008,1.5426,0;.2851,-2.7352,0;-1.1115,-2.5127,0;.0626,-4.1318,0;3.6905,-.5761,0;-.5245,-3.3223,0;8.1008,-1.5209,0;-3.3662,-5.3831,0;7.0981,-2.6358,0;7.6429,-.0932,0;-3.5249,-3.8922,0;-1.9983,-5.9972,0;5.6267,-2.3217,0;6.1719,.2231,0;-2.3076,-3.008,0;-.7797,-5.1148,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;2.9756,-2.8408,0;2.0624,-2.4333,0;2.7227,-2.1805,0;3.2284,-3.5012,0;2.8209,-4.4144,0;3.4812,-4.1616,0;4.5636,-1.2745,0;4.773,-.2967,0;.6787,-1.6887,0;-.3159,-1.7924,0;2.8174,.1223,0;2.6079,-.8555,0;.9945,-3.5993,0;1.402,-2.6861,0;1.9077,-4.0069,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB07505_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.sdf

Formula	C₂₃H₃₃N₂O₃S
MW	417.59
InChIKey	DGURGFSAQIBQCO-LYMFEMGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	5.0095
PSA	71.6
MR	121.639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.38297
PM7_Total_Energy_ev	-4698.74267
PM7_Electronic_Energy_ev	-44195.46887
PM7_Dipole_Debye	11.31967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.925
PM7_LUMO_Energy_ev	-3.212
PM7_COSMO_Area_square_ang	419.29
PM7_COSMO_Volue_cubic_ang	536.85
PM7_Electron_Affinity_ev	3.212
PM7_Ionization_Energy_ev	11.925
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-7.5685
PM7_Electronigativity_ev	7.5685
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	6.574336307815908
OPENEYE_Name	~{N}-[[(3~{R},4~{R})-4-(benzyloxymethyl)pyrrolidin-1-ium-3-yl]methyl]-~{N}-isobutyl-benzenesulfonamide
SMILES	c1ccc(cc1)COCC2C[NH2+]CC2CN(CC(C)C)S(=O)(=O)c3ccccc3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1C[NH2+]C[C@@H]1COCc1ccccc1)C
InChI	1/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/p+1/fC23H33N2O3S/h24H/q+1
InChI_3D	1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/p+1/t21-,22-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,10,13,14,22,20,19,21,23,11,15,16,12,24,25,26,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(26,27)/F:m/E:m/CRV:29.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14s15;;;s11;s15;s16;;s17s18s22;s13s14;s20s22;;;s19s21;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;/rC:7.6119,-1.4162,0;-2.9615,-5.0896,0;6.9437,-2.1602,0;7.3072,-.4637,0;-3.068,-4.0953,0;-2.0495,-5.4998,0;5.9608,-1.9497,0;6.3243,-.2532,0;-2.2543,-3.5051,0;-1.2357,-4.9097,0;5.6461,-.9951,0;-1.334,-3.9093,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;2.519,-2.6371,0;3.0246,-3.9578,0;4.6683,-.7856,0;.1814,-1.7406,0;2.7127,-.3666,0;1.1982,-3.1427,0;2.1114,-3.5503,0;.5008,1.5426,0;.2851,-2.7352,0;-1.1115,-2.5127,0;.0626,-4.1318,0;3.6905,-.5761,0;-.5245,-3.3223,0;8.1008,-1.5209,0;-3.3662,-5.3831,0;7.0981,-2.6358,0;7.6429,-.0932,0;-3.5249,-3.8922,0;-1.9983,-5.9972,0;5.6267,-2.3217,0;6.1719,.2231,0;-2.3076,-3.008,0;-.7797,-5.1148,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;2.9756,-2.8408,0;2.0624,-2.4333,0;2.7227,-2.1805,0;3.2284,-3.5012,0;2.8209,-4.4144,0;3.4812,-4.1616,0;4.5636,-1.2745,0;4.773,-.2967,0;.6787,-1.6887,0;-.3159,-1.7924,0;2.8174,.1223,0;2.6079,-.8555,0;.9945,-3.5993,0;1.402,-2.6861,0;1.9077,-4.0069,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB07505_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p7.sdf