CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07505_p0 (6958)

Formula C₂₃H₃₂N₂O₃S

MW 416.58

InChIKey DGURGFSAQIBQCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.7953

PSA 67.02

MR 120.677

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.5558

PM7_Total_Energy_ev -4691.19298

PM7_Electronic_Energy_ev -44006.04196

PM7_Dipole_Debye 7.7683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 408.19

PM7_COSMO_Volue_cubic_ang 531.65

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.596660324769753

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

SMILES c1ccc(cc1)COCC2CNCC2CN(CC(C)C)S(=O)(=O)c3ccccc3

Canonical_SMILES CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[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

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/t21-,22-/m1/s1

AuxInfo 1/0/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)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;

Duplicates DB07505_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.sdf

Formula	C₂₃H₃₂N₂O₃S
MW	416.58
InChIKey	DGURGFSAQIBQCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.7953
PSA	67.02
MR	120.677
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.5558
PM7_Total_Energy_ev	-4691.19298
PM7_Electronic_Energy_ev	-44006.04196
PM7_Dipole_Debye	7.7683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	408.19
PM7_COSMO_Volue_cubic_ang	531.65
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.596660324769753
OPENEYE_Name	~{N}-[[(3~{R},4~{R})-4-(benzyloxymethyl)pyrrolidin-3-yl]methyl]-~{N}-isobutyl-benzenesulfonamide
SMILES	c1ccc(cc1)COCC2CNCC2CN(CC(C)C)S(=O)(=O)c3ccccc3
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[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
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/t21-,22-/m1/s1
AuxInfo	1/0/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)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.5,2.0426,0;
Duplicates	DB07505_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07505_p0.sdf