CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16962 (13245)

Formula C₂₁H₃₂N₂O₅S

MW 424.55

InChIKey UXZAJSZFFARTEI-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 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 4.2876

PSA 93.32

MR 115.814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.7552

PM7_Total_Energy_ev -5037.5294

PM7_Electronic_Energy_ev -46643.17596

PM7_Dipole_Debye 4.96355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 0.576

PM7_COSMO_Area_square_ang 401.35

PM7_COSMO_Volue_cubic_ang 513.42

PM7_Electron_Affinity_ev -0.576

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 9.754

PM7_Global_Hardness_ev 4.877

PM7_Global_Softness_ev 0.2050440844781628

PM7_Chemical_Potential_ev -4.301

PM7_Electronigativity_ev 4.301

PM7_Back_Donation_Energy_ev -1.21925

PM7_Electrophilicity_ev 1.8965143530859134

OPENEYE_Name methyl (2~{R},3~{S})-3-(methanesulfonamido)-2-[(4-phenylcyclohexoxy)methyl]piperidine-1-carboxylate

SMILES c1ccc(cc1)C2CCC(CC2)OCC3C(CCCN3C(=O)OC)NS(=O)(=O)C

Canonical_SMILES COC(=O)N1CCC[C@@H]([C@@H]1CO[C@@H]1CC[C@@H](CC1)c1ccccc1)NS(=O)(=O)C

InChI 1/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3

InChI_3D 1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,8,4,5,11,9,10,12,13,14,21,6,15,17,16,18,7,23,22,24,25,26,27,28,29/E:(4,5)(7,8)(10,11)(12,13)(25,26)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s8;s6s9s10;s11;s12s13;s16;;;s18;s7s14s18;s16;d7;;;s7s19;s17s21;s20s23d25d26;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:5.2213,9.5411,0;5.861,8.7725,0;4.2348,9.3771,0;5.5107,7.8303,0;3.8845,8.4349,0;4.5207,7.6567,0;0,3.7604,0;-.8675,.4975,0;3.9079,5.0164,0;3.0493,6.524,0;;3.0344,4.5189,0;2.1758,6.0266,0;-.8675,1.5027,0;3.9109,6.0164,0;.8675,.4975,0;2.1639,5.0215,0;.8675,1.5027,0;-1.7321,3.7604,0;3.9999,.6751,0;1.2132,2.441,0;0,2.0104,0;2.5912,.7997,0;.866,4.2604,0;3.8753,-.7336,0;2.4666,-.609,0;-.866,4.2604,0;1.5589,3.3794,0;3.2333,.0331,0;5.3955,10.0097,0;6.3539,8.8566,0;3.9166,9.7627,0;5.8306,7.446,0;3.3913,8.3529,0;-1.0376,.0273,0;-1.36,.5838,0;4.4006,5.1012,0;4.0766,4.5457,0;2.7305,6.9092,0;3.3737,6.9045,0;.321,-.3833,0;-.321,-.3833,0;3.3543,4.1346,0;2.7123,4.1365,0;1.6826,5.9446,0;2.0085,6.4977,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.4029,5.9271,0;1.0376,.0273,0;1.6722,5.1122,0;1.3597,1.4149,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;4.3209,.2918,0;4.3833,.9961,0;3.6789,1.0584,0;.744,2.6139,0;1.6824,2.2682,0;2.7627,1.2694,0;

Duplicates DB16962

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.sdf

Formula	C₂₁H₃₂N₂O₅S
MW	424.55
InChIKey	UXZAJSZFFARTEI-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	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	4.2876
PSA	93.32
MR	115.814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.7552
PM7_Total_Energy_ev	-5037.5294
PM7_Electronic_Energy_ev	-46643.17596
PM7_Dipole_Debye	4.96355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	0.576
PM7_COSMO_Area_square_ang	401.35
PM7_COSMO_Volue_cubic_ang	513.42
PM7_Electron_Affinity_ev	-0.576
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	9.754
PM7_Global_Hardness_ev	4.877
PM7_Global_Softness_ev	0.2050440844781628
PM7_Chemical_Potential_ev	-4.301
PM7_Electronigativity_ev	4.301
PM7_Back_Donation_Energy_ev	-1.21925
PM7_Electrophilicity_ev	1.8965143530859134
OPENEYE_Name	methyl (2~{R},3~{S})-3-(methanesulfonamido)-2-[(4-phenylcyclohexoxy)methyl]piperidine-1-carboxylate
SMILES	c1ccc(cc1)C2CCC(CC2)OCC3C(CCCN3C(=O)OC)NS(=O)(=O)C
Canonical_SMILES	COC(=O)N1CCC[C@@H]([C@@H]1CO[C@@H]1CC[C@@H](CC1)c1ccccc1)NS(=O)(=O)C
InChI	1/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3
InChI_3D	1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,8,4,5,11,9,10,12,13,14,21,6,15,17,16,18,7,23,22,24,25,26,27,28,29/E:(4,5)(7,8)(10,11)(12,13)(25,26)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8;s9;s10;s8;s6s9s10;s11;s12s13;s16;;;s18;s7s14s18;s16;d7;;;s7s19;s17s21;s20s23d25d26;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:5.2213,9.5411,0;5.861,8.7725,0;4.2348,9.3771,0;5.5107,7.8303,0;3.8845,8.4349,0;4.5207,7.6567,0;0,3.7604,0;-.8675,.4975,0;3.9079,5.0164,0;3.0493,6.524,0;;3.0344,4.5189,0;2.1758,6.0266,0;-.8675,1.5027,0;3.9109,6.0164,0;.8675,.4975,0;2.1639,5.0215,0;.8675,1.5027,0;-1.7321,3.7604,0;3.9999,.6751,0;1.2132,2.441,0;0,2.0104,0;2.5912,.7997,0;.866,4.2604,0;3.8753,-.7336,0;2.4666,-.609,0;-.866,4.2604,0;1.5589,3.3794,0;3.2333,.0331,0;5.3955,10.0097,0;6.3539,8.8566,0;3.9166,9.7627,0;5.8306,7.446,0;3.3913,8.3529,0;-1.0376,.0273,0;-1.36,.5838,0;4.4006,5.1012,0;4.0766,4.5457,0;2.7305,6.9092,0;3.3737,6.9045,0;.321,-.3833,0;-.321,-.3833,0;3.3543,4.1346,0;2.7123,4.1365,0;1.6826,5.9446,0;2.0085,6.4977,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.4029,5.9271,0;1.0376,.0273,0;1.6722,5.1122,0;1.3597,1.4149,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;4.3209,.2918,0;4.3833,.9961,0;3.6789,1.0584,0;.744,2.6139,0;1.6824,2.2682,0;2.7627,1.2694,0;
Duplicates	DB16962
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16962.sdf