CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08038_p7 (7564)

Formula C₁₆H₂₆N₃O₃

MW 308.4

InChIKey CPAOOGAUUDSJCS-KILOZFSDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.0116

PSA 106.07

MR 85.8013

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.46302

PM7_Total_Energy_ev -3755.64421

PM7_Electronic_Energy_ev -30876.50634

PM7_Dipole_Debye 5.61194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.488

PM7_LUMO_Energy_ev -3.624

PM7_COSMO_Area_square_ang 317.31

PM7_COSMO_Volue_cubic_ang 399.15

PM7_Electron_Affinity_ev 3.624

PM7_Ionization_Energy_ev 12.488

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -8.056

PM7_Electronigativity_ev 8.056

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 7.321653429602888

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(C)O)NC(=O)C(C)NC(=O)C(C)[NH3+]

Canonical_SMILES C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O

InChI 1/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/p+1/fC16H26N3O3/h17-19H/q+1

InChI_3D 1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/p+1/t10-,11-,12+,14-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,12,13,14,16,6,15,7,8,17,18,19,22,20,21/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7s9;s8s10;s12;s11s15;s13;s7s14;s8s15;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s22;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.634,6.3764,0;-.134,4.5104,0;-2.634,7.3764,0;.866,5.5104,0;-3,3.0104,0;0,3.0104,0;-2.634,6.3764,0;-.134,5.5104,0;-1,3.0104,0;-2,3.0104,0;-2.634,5.3764,0;-1.134,5.5104,0;-1,4.0104,0;-1.134,7.2425,0;.7321,4.0104,0;-2,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.134,7.3764,0;-3.134,7.3764,0;-2.634,7.8764,0;.866,6.0104,0;.866,5.0104,0;1.366,5.5104,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3.134,6.3764,0;-.134,6.0104,0;-1,2.5104,0;-2,3.5104,0;-3.134,5.3764,0;-2.134,5.3764,0;-1.384,5.0774,0;-1.433,4.2604,0;-2.433,1.7604,0;-2.634,4.8764,0;

Duplicates DB08038_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.sdf

Formula	C₁₆H₂₆N₃O₃
MW	308.4
InChIKey	CPAOOGAUUDSJCS-KILOZFSDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.0116
PSA	106.07
MR	85.8013
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.46302
PM7_Total_Energy_ev	-3755.64421
PM7_Electronic_Energy_ev	-30876.50634
PM7_Dipole_Debye	5.61194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.488
PM7_LUMO_Energy_ev	-3.624
PM7_COSMO_Area_square_ang	317.31
PM7_COSMO_Volue_cubic_ang	399.15
PM7_Electron_Affinity_ev	3.624
PM7_Ionization_Energy_ev	12.488
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-8.056
PM7_Electronigativity_ev	8.056
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	7.321653429602888
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-[[(1~{S},2~{R})-1-benzyl-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(C)O)NC(=O)C(C)NC(=O)C(C)[NH3+]
Canonical_SMILES	C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O
InChI	1/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/p+1/fC16H26N3O3/h17-19H/q+1
InChI_3D	1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/p+1/t10-,11-,12+,14-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,12,13,14,16,6,15,7,8,17,18,19,22,20,21/E:(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7s9;s8s10;s12;s11s15;s13;s7s14;s8s15;d7;d8;s16;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s18;s19;s22;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.634,6.3764,0;-.134,4.5104,0;-2.634,7.3764,0;.866,5.5104,0;-3,3.0104,0;0,3.0104,0;-2.634,6.3764,0;-.134,5.5104,0;-1,3.0104,0;-2,3.0104,0;-2.634,5.3764,0;-1.134,5.5104,0;-1,4.0104,0;-1.134,7.2425,0;.7321,4.0104,0;-2,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.134,7.3764,0;-3.134,7.3764,0;-2.634,7.8764,0;.866,6.0104,0;.866,5.0104,0;1.366,5.5104,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-3.134,6.3764,0;-.134,6.0104,0;-1,2.5104,0;-2,3.5104,0;-3.134,5.3764,0;-2.134,5.3764,0;-1.384,5.0774,0;-1.433,4.2604,0;-2.433,1.7604,0;-2.634,4.8764,0;
Duplicates	DB08038_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08038_p7.sdf