CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09357 (8974)

Formula C₉H₁₉NO₄

MW 205.25

InChIKey SNPLKNRPJHDVJA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.7447

PSA 89.79

MR 51.6041

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.11663

PM7_Total_Energy_ev -2730.25938

PM7_Electronic_Energy_ev -16743.57996

PM7_Dipole_Debye 6.5132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev 1.115

PM7_COSMO_Area_square_ang 239.54

PM7_COSMO_Volue_cubic_ang 263.6

PM7_Electron_Affinity_ev -1.115

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 10.946

PM7_Global_Hardness_ev 5.473

PM7_Global_Softness_ev 0.1827151470856934

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -1.36825

PM7_Electrophilicity_ev 1.7350780193678057

OPENEYE_Name (2~{R})-2,4-dihydroxy-~{N}-(3-hydroxypropyl)-3,3-dimethyl-butanamide

SMILES C(=O)(C(C(C)(C)CO)O)NCCCO

Canonical_SMILES OCCCNC(=O)[C@@H](C(CO)(C)C)O

InChI 1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/f/h10H

InChI_3D 1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,12,13,14,11/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1;s2s3s7s8;s1s5;d1;s6;s7;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;s13;s14;/rC:;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,4.3301,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;1.25,4.7631,0;1.1651,-2.4821,0;.799,-1.116,0;

Duplicates DB09357;DB11204_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.sdf

Formula	C₉H₁₉NO₄
MW	205.25
InChIKey	SNPLKNRPJHDVJA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.7447
PSA	89.79
MR	51.6041
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.11663
PM7_Total_Energy_ev	-2730.25938
PM7_Electronic_Energy_ev	-16743.57996
PM7_Dipole_Debye	6.5132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	1.115
PM7_COSMO_Area_square_ang	239.54
PM7_COSMO_Volue_cubic_ang	263.6
PM7_Electron_Affinity_ev	-1.115
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	10.946
PM7_Global_Hardness_ev	5.473
PM7_Global_Softness_ev	0.1827151470856934
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-1.36825
PM7_Electrophilicity_ev	1.7350780193678057
OPENEYE_Name	(2~{R})-2,4-dihydroxy-~{N}-(3-hydroxypropyl)-3,3-dimethyl-butanamide
SMILES	C(=O)(C(C(C)(C)CO)O)NCCCO
Canonical_SMILES	OCCCNC(=O)[C@@H](C(CO)(C)C)O
InChI	1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/f/h10H
InChI_3D	1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,12,13,14,11/E:(1,2)/F:m/E:m/rA:33cCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1;s2s3s7s8;s1s5;d1;s6;s7;s8;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s12;s13;s14;/rC:;-1.5,-2.5981,0;-1.866,-1.2321,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.134,-2.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;1.5,4.3301,0;.7321,-2.7321,0;.366,-1.366,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.116,-1.799,0;-.384,-2.6651,0;-.933,-.616,0;-1,.866,0;1.25,4.7631,0;1.1651,-2.4821,0;.799,-1.116,0;
Duplicates	DB09357;DB11204_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09357.sdf