CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08669_p7 (8294)

Formula C₂₀H₃₂N₃O₅

MW 394.49

InChIKey BMHZOSJVDHAFEE-AWVRNGPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.6293

PSA 132.37

MR 106.473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.66525

PM7_Total_Energy_ev -4918.95301

PM7_Electronic_Energy_ev -43926.31956

PM7_Dipole_Debye 14.27823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.307

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 400.07

PM7_COSMO_Volue_cubic_ang 521.57

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 12.307

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -7.9985

PM7_Electronigativity_ev 7.9985

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 7.42439390158988

OPENEYE_Name [(1~{R},2~{S})-2-hydroxy-3-[[(1~{S})-2-[[(1~{R})-1-methoxycarbonyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-1-(p-tolyl)propyl]ammonium

SMILES c1cc(ccc1C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)[NH3+]

Canonical_SMILES COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)[NH3+])O)C)CC(C)C

InChI 1/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/p+1/fC20H32N3O5/h21-23H/q+1

InChI_3D 1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/p+1/t13-,15+,16+,17-/m0/s1

AuxInfo 1/1/N:12,13,10,11,14,1,2,3,4,15,20,5,17,6,19,16,18,7,8,9,21,22,23,27,24,25,26,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;;;;;s6;s7s11;s8s16;s9s15;s12s13s15;s16;s8s17;s7s19;d7;d8;d9;s18;s9s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s27;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.5,4.8764,0;-2,3.0104,0;-4.366,7.3764,0;0,-1,0;-3.5,2.8764,0;-6.366,5.3764,0;-7.366,6.3764,0;-5.2321,8.8764,0;-5.366,6.3764,0;0,3.0104,0;-3.5,3.8764,0;-1,3.0104,0;-4.366,6.3764,0;-6.366,6.3764,0;1,3.0104,0;-2.5,3.8764,0;-4.366,5.3764,0;-2.634,5.3764,0;-2.5,2.1444,0;-3.5,7.8764,0;-1,4.0104,0;-5.2321,7.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3,2.8764,0;-3.5,2.3764,0;-4,2.8764,0;-6.866,5.3764,0;-5.866,5.3764,0;-6.366,4.8764,0;-7.366,5.8764,0;-7.366,6.8764,0;-7.866,6.3764,0;-5.7321,8.8764,0;-4.7321,8.8764,0;-5.2321,9.3764,0;-5.366,5.8764,0;-5.366,6.8764,0;0,3.5104,0;-4,3.8764,0;-1,2.5104,0;-3.866,6.3764,0;-6.366,6.8764,0;1,3.5104,0;1.5,3.0104,0;-2.25,4.3094,0;-4.799,5.1264,0;-.567,4.2604,0;1,2.5104,0;

Duplicates DB08669_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.sdf

Formula	C₂₀H₃₂N₃O₅
MW	394.49
InChIKey	BMHZOSJVDHAFEE-AWVRNGPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.6293
PSA	132.37
MR	106.473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.66525
PM7_Total_Energy_ev	-4918.95301
PM7_Electronic_Energy_ev	-43926.31956
PM7_Dipole_Debye	14.27823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.307
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	400.07
PM7_COSMO_Volue_cubic_ang	521.57
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	12.307
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-7.9985
PM7_Electronigativity_ev	7.9985
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	7.42439390158988
OPENEYE_Name	[(1~{R},2~{S})-2-hydroxy-3-[[(1~{S})-2-[[(1~{R})-1-methoxycarbonyl-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-3-oxo-1-(p-tolyl)propyl]ammonium
SMILES	c1cc(ccc1C)C(C(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)C)O)[NH3+]
Canonical_SMILES	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)[NH3+])O)C)CC(C)C
InChI	1/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/p+1/fC20H32N3O5/h21-23H/q+1
InChI_3D	1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/p+1/t13-,15+,16+,17-/m0/s1
AuxInfo	1/1/N:12,13,10,11,14,1,2,3,4,15,20,5,17,6,19,16,18,7,8,9,21,22,23,27,24,25,26,28/E:(1,2)(6,7)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;;;;;;s6;s7s11;s8s16;s9s15;s12s13s15;s16;s8s17;s7s19;d7;d8;d9;s18;s9s14;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s27;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.5,4.8764,0;-2,3.0104,0;-4.366,7.3764,0;0,-1,0;-3.5,2.8764,0;-6.366,5.3764,0;-7.366,6.3764,0;-5.2321,8.8764,0;-5.366,6.3764,0;0,3.0104,0;-3.5,3.8764,0;-1,3.0104,0;-4.366,6.3764,0;-6.366,6.3764,0;1,3.0104,0;-2.5,3.8764,0;-4.366,5.3764,0;-2.634,5.3764,0;-2.5,2.1444,0;-3.5,7.8764,0;-1,4.0104,0;-5.2321,7.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3,2.8764,0;-3.5,2.3764,0;-4,2.8764,0;-6.866,5.3764,0;-5.866,5.3764,0;-6.366,4.8764,0;-7.366,5.8764,0;-7.366,6.8764,0;-7.866,6.3764,0;-5.7321,8.8764,0;-4.7321,8.8764,0;-5.2321,9.3764,0;-5.366,5.8764,0;-5.366,6.8764,0;0,3.5104,0;-4,3.8764,0;-1,2.5104,0;-3.866,6.3764,0;-6.366,6.8764,0;1,3.5104,0;1.5,3.0104,0;-2.25,4.3094,0;-4.799,5.1264,0;-.567,4.2604,0;1,2.5104,0;
Duplicates	DB08669_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08669_p7.sdf