CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00786 (883)

Formula C₁₅H₂₉N₃O₅

MW 331.41

InChIKey OCSMOTCMPXTDND-DZQFSFFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 0.9646

PSA 127.76

MR 84.8554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.40555

PM7_Total_Energy_ev -4269.76537

PM7_Electronic_Energy_ev -34690.50545

PM7_Dipole_Debye 4.00824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 351.7

PM7_COSMO_Volue_cubic_ang 434.69

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 10.019

PM7_Global_Hardness_ev 5.0095

PM7_Global_Softness_ev 0.19962072063080147

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.252375

PM7_Electrophilicity_ev 2.1225603603154006

OPENEYE_Name (2~{R})-~{N}-[(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1~{S})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide

SMILES C(=O)(C(CC(C)C)C(C(=O)NO)O)NC(C(=O)NC)C(C)(C)C

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O

InChI 1/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/f/h16-18H

InChI_3D 1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,14,11,13,12,1,3,2,15,16,17,18,22,19,21,20,23/E:(1,2)(3,4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2;s3s11;s4s5s10;s6s7s8s12;s2s9;s1s12;s3;d1;d2;d3;s13;s18;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s17;s18;s22;s23;/rC:;-1.5,1.866,0;-1.5,-2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;-3.5,.866,0;-2.5,-.134,0;-2.5,1.866,0;-.634,3.366,0;.366,-1.366,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1.2321,-1.866,0;-2.5,.866,0;-.634,2.366,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.366,2.366,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-1.5,-4.3301,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-1.134,3.366,0;-.134,3.366,0;-.634,3.866,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-1.5,.366,0;-.567,-1.9821,0;1.4821,-1.433,0;-.201,2.116,0;-.25,1.299,0;-.5,-3.4641,0;-2.299,-1.4821,0;-1.25,-4.7631,0;

Duplicates DB00786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.sdf

Formula	C₁₅H₂₉N₃O₅
MW	331.41
InChIKey	OCSMOTCMPXTDND-DZQFSFFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	0.9646
PSA	127.76
MR	84.8554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.40555
PM7_Total_Energy_ev	-4269.76537
PM7_Electronic_Energy_ev	-34690.50545
PM7_Dipole_Debye	4.00824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	351.7
PM7_COSMO_Volue_cubic_ang	434.69
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	10.019
PM7_Global_Hardness_ev	5.0095
PM7_Global_Softness_ev	0.19962072063080147
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.252375
PM7_Electrophilicity_ev	2.1225603603154006
OPENEYE_Name	(2~{R})-~{N}-[(1~{S})-2,2-dimethyl-1-(methylcarbamoyl)propyl]-2-[(1~{S})-1-hydroxy-2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide
SMILES	C(=O)(C(CC(C)C)C(C(=O)NO)O)NC(C(=O)NC)C(C)(C)C
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O
InChI	1/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/f/h16-18H
InChI_3D	1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,14,11,13,12,1,3,2,15,16,17,18,22,19,21,20,23/E:(1,2)(3,4,5)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s10;s2;s3s11;s4s5s10;s6s7s8s12;s2s9;s1s12;s3;d1;d2;d3;s13;s18;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s16;s17;s18;s22;s23;/rC:;-1.5,1.866,0;-1.5,-2.5981,0;.7321,-2.7321,0;2.0981,-2.366,0;-3.5,.866,0;-2.5,-.134,0;-2.5,1.866,0;-.634,3.366,0;.366,-1.366,0;-.5,-.866,0;-1.5,.866,0;-1,-1.7321,0;1.2321,-1.866,0;-2.5,.866,0;-.634,2.366,0;-.5,.866,0;-1,-3.4641,0;1,0,0;-2.366,2.366,0;-2.5,-2.5981,0;-1.866,-1.2321,0;-1.5,-4.3301,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;1.8481,-2.799,0;2.3481,-1.933,0;2.5311,-2.616,0;-3.5,.366,0;-4,.866,0;-3.5,1.366,0;-3,-.134,0;-2,-.134,0;-2.5,-.634,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-1.134,3.366,0;-.134,3.366,0;-.634,3.866,0;.116,-1.799,0;.616,-.933,0;-.933,-.616,0;-1.5,.366,0;-.567,-1.9821,0;1.4821,-1.433,0;-.201,2.116,0;-.25,1.299,0;-.5,-3.4641,0;-2.299,-1.4821,0;-1.25,-4.7631,0;
Duplicates	DB00786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00786.sdf