CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14044 (11779)

Formula C₁₀H₁₉NO₅

MW 233.26

InChIKey SBBDHANTMHIRGW-KZZMUEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.23

logP -0.2623

PSA 106.86

MR 57.0211

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.15374

PM7_Total_Energy_ev -3148.97896

PM7_Electronic_Energy_ev -19678.05075

PM7_Dipole_Debye 6.46723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 262.25

PM7_COSMO_Volue_cubic_ang 290.69

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 10.727

PM7_Global_Hardness_ev 5.3635

PM7_Global_Softness_ev 0.1864454181038501

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.340875

PM7_Electrophilicity_ev 1.9388608418010627

OPENEYE_Name 4-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]butanoic acid

SMILES C(=O)(C(C(C)(C)CO)O)NCCCC(=O)O

Canonical_SMILES OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C

InChI 1/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1

AuxInfo 1/1/N:3,4,6,5,7,8,2,9,1,10,11,15,13,14,16,12/E:(1,2)(13,14)/F:3,4,6,5,7,8,2,9,1,10,11,15,14,13,16,12/E:(1,2)/rA:35cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s1;s3s4s8s9;s1s7;d1;d2;s2;s8;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s14;s15;s16;/rC:;1.5,4.3301,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-1,.866,0;1.25,5.6292,0;-2.7321,-.2321,0;-1.366,.134,0;

Duplicates DB14044

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.sdf

Formula	C₁₀H₁₉NO₅
MW	233.26
InChIKey	SBBDHANTMHIRGW-KZZMUEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.23
logP	-0.2623
PSA	106.86
MR	57.0211
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.15374
PM7_Total_Energy_ev	-3148.97896
PM7_Electronic_Energy_ev	-19678.05075
PM7_Dipole_Debye	6.46723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	262.25
PM7_COSMO_Volue_cubic_ang	290.69
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	10.727
PM7_Global_Hardness_ev	5.3635
PM7_Global_Softness_ev	0.1864454181038501
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.340875
PM7_Electrophilicity_ev	1.9388608418010627
OPENEYE_Name	4-[[(2~{R})-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]butanoic acid
SMILES	C(=O)(C(C(C)(C)CO)O)NCCCC(=O)O
Canonical_SMILES	OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C
InChI	1/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1
AuxInfo	1/1/N:3,4,6,5,7,8,2,9,1,10,11,15,13,14,16,12/E:(1,2)(13,14)/F:3,4,6,5,7,8,2,9,1,10,11,15,14,13,16,12/E:(1,2)/rA:35cCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;;s1;s3s4s8s9;s1s7;d1;d2;s2;s8;s9;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s14;s15;s16;/rC:;1.5,4.3301,0;-1.5,-2.5981,0;-.134,-2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-1.866,-1.2321,0;-.5,-.866,0;-1,-1.7321,0;-.5,.866,0;1,0,0;2.5,4.3301,0;1,5.1962,0;-2.7321,-.7321,0;-1.366,-.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.75,-3.0311,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.616,-.799,0;-2.116,-1.6651,0;-.067,-1.116,0;-1,.866,0;1.25,5.6292,0;-2.7321,-.2321,0;-1.366,.134,0;
Duplicates	DB14044
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14044.sdf