CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07532 (6992)

Formula C₁₀H₁₉NO₄

MW 217.26

InChIKey BJLILZXVIKTHKQ-YWZGMMCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 0.9094

PSA 86.63

MR 56.1193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.91124

PM7_Total_Energy_ev -2853.54691

PM7_Electronic_Energy_ev -16876.73722

PM7_Dipole_Debye 5.43674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 269.36

PM7_COSMO_Volue_cubic_ang 281.32

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 10.392

PM7_Global_Hardness_ev 5.196

PM7_Global_Softness_ev 0.1924557351809084

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.299

PM7_Electrophilicity_ev 2.3951232678983834

OPENEYE_Name (2~{S})-2-(hexanoylamino)-4-hydroxy-butanoic acid

SMILES C(=O)(CCCCC)NC(C(=O)O)CCO

Canonical_SMILES CCCCCC(=O)N[C@H](C(=O)O)CCO

InChI 1/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1

AuxInfo 1/1/N:3,5,7,6,4,8,9,10,1,2,11,15,12,13,14/E:(14,15)/F:3,5,7,6,4,8,9,10,1,2,11,15,12,14,13/rA:34cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;;s8;s2s8;s1s10;d1;d2;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;

Duplicates DB07532

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.sdf

Formula	C₁₀H₁₉NO₄
MW	217.26
InChIKey	BJLILZXVIKTHKQ-YWZGMMCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	0.9094
PSA	86.63
MR	56.1193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.91124
PM7_Total_Energy_ev	-2853.54691
PM7_Electronic_Energy_ev	-16876.73722
PM7_Dipole_Debye	5.43674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	269.36
PM7_COSMO_Volue_cubic_ang	281.32
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	10.392
PM7_Global_Hardness_ev	5.196
PM7_Global_Softness_ev	0.1924557351809084
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.299
PM7_Electrophilicity_ev	2.3951232678983834
OPENEYE_Name	(2~{S})-2-(hexanoylamino)-4-hydroxy-butanoic acid
SMILES	C(=O)(CCCCC)NC(C(=O)O)CCO
Canonical_SMILES	CCCCCC(=O)N[C@H](C(=O)O)CCO
InChI	1/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H19NO4/c1-2-3-4-5-9(13)11-8(6-7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)/t8-/m0/s1
AuxInfo	1/1/N:3,5,7,6,4,8,9,10,1,2,11,15,12,13,14/E:(14,15)/F:3,5,7,6,4,8,9,10,1,2,11,15,12,14,13/rA:34cCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;;s8;s2s8;s1s10;d1;d2;s2;s9;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s15;/rC:;-.866,2.2321,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;
Duplicates	DB07532
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07532.sdf