CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08526 (8134)

Formula C₂₂H₃₆N₂O₅

MW 408.54

InChIKey LHCNZPLAATYYPI-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.6475

PSA 96.89

MR 113.237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.37348

PM7_Total_Energy_ev -5038.27654

PM7_Electronic_Energy_ev -45983.88119

PM7_Dipole_Debye 4.88846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.44

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 446.09

PM7_COSMO_Volue_cubic_ang 548.85

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.44

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.594030220982387

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[(1~{S})-1-hydroxy-2-methoxy-ethyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(CC(C)C)C(COC)O)CC(C)C

Canonical_SMILES COC[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)O

InChI 1/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1

AuxInfo 1/1/N:11,12,9,10,13,1,2,3,4,5,16,15,14,17,20,19,6,21,18,22,7,8,23,24,27,25,26,29,28/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;;;s7s15;s9s10s15;s11s12s16;s16;s17s21;s7s21;s8s18;d7;d8;s22;s8s14;s13s17;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,7.2604,0;-.866,5.2604,0;.134,7.9925,0;-.2321,9.3585,0;-2.8301,9.8585,0;-4.1962,9.4925,0;-6.3301,3.7963,0;0,3.7604,0;-1.2321,7.6264,0;-3.8301,8.1264,0;-5.3301,5.5283,0;-1.7321,6.7604,0;-.7321,8.4925,0;-3.3301,8.9925,0;-4.3301,7.2604,0;-4.8301,6.3944,0;-3.4641,6.7604,0;-.866,6.2604,0;-2.5981,8.2604,0;-1.7321,4.7604,0;-5.6962,6.8944,0;0,4.7604,0;-5.8301,4.6623,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.116,7.5594,0;.384,8.4255,0;.567,7.7425,0;-.6651,9.6085,0;.201,9.1085,0;.0179,9.7915,0;-3.2631,10.1085,0;-2.3971,9.6085,0;-2.5801,10.2915,0;-3.9462,9.9255,0;-4.4462,9.0594,0;-4.6292,9.7425,0;-6.7631,4.0463,0;-5.8971,3.5463,0;-6.5801,3.3633,0;-.5,3.7604,0;.5,3.7604,0;-.799,7.3764,0;-1.6651,7.8764,0;-3.3971,7.8764,0;-4.2631,8.3764,0;-4.8971,5.2783,0;-5.7631,5.7783,0;-1.9821,6.3274,0;-1.1651,8.7425,0;-2.8971,8.7425,0;-4.7631,7.5104,0;-4.3971,6.1444,0;-3.4641,6.2604,0;-.433,6.5104,0;-6.1292,6.6444,0;

Duplicates DB08526

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.sdf

Formula	C₂₂H₃₆N₂O₅
MW	408.54
InChIKey	LHCNZPLAATYYPI-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.6475
PSA	96.89
MR	113.237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.37348
PM7_Total_Energy_ev	-5038.27654
PM7_Electronic_Energy_ev	-45983.88119
PM7_Dipole_Debye	4.88846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.44
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	446.09
PM7_COSMO_Volue_cubic_ang	548.85
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.44
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.594030220982387
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-1-[(1~{S})-1-hydroxy-2-methoxy-ethyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(CC(C)C)C(COC)O)CC(C)C
Canonical_SMILES	COC[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)O
InChI	1/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
AuxInfo	1/1/N:11,12,9,10,13,1,2,3,4,5,16,15,14,17,20,19,6,21,18,22,7,8,23,24,27,25,26,29,28/E:(1,2)(3,4)(7,8)(9,10)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;;;s7s15;s9s10s15;s11s12s16;s16;s17s21;s7s21;s8s18;d7;d8;s22;s8s14;s13s17;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,7.2604,0;-.866,5.2604,0;.134,7.9925,0;-.2321,9.3585,0;-2.8301,9.8585,0;-4.1962,9.4925,0;-6.3301,3.7963,0;0,3.7604,0;-1.2321,7.6264,0;-3.8301,8.1264,0;-5.3301,5.5283,0;-1.7321,6.7604,0;-.7321,8.4925,0;-3.3301,8.9925,0;-4.3301,7.2604,0;-4.8301,6.3944,0;-3.4641,6.7604,0;-.866,6.2604,0;-2.5981,8.2604,0;-1.7321,4.7604,0;-5.6962,6.8944,0;0,4.7604,0;-5.8301,4.6623,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.116,7.5594,0;.384,8.4255,0;.567,7.7425,0;-.6651,9.6085,0;.201,9.1085,0;.0179,9.7915,0;-3.2631,10.1085,0;-2.3971,9.6085,0;-2.5801,10.2915,0;-3.9462,9.9255,0;-4.4462,9.0594,0;-4.6292,9.7425,0;-6.7631,4.0463,0;-5.8971,3.5463,0;-6.5801,3.3633,0;-.5,3.7604,0;.5,3.7604,0;-.799,7.3764,0;-1.6651,7.8764,0;-3.3971,7.8764,0;-4.2631,8.3764,0;-4.8971,5.2783,0;-5.7631,5.7783,0;-1.9821,6.3274,0;-1.1651,8.7425,0;-2.8971,8.7425,0;-4.7631,7.5104,0;-4.3971,6.1444,0;-3.4641,6.2604,0;-.433,6.5104,0;-6.1292,6.6444,0;
Duplicates	DB08526
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08526.sdf