CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08554 (8167)

Formula C₉H₁₅NO₅

MW 217.22

InChIKey HRAPDLBXHOBAKA-TUSFSZEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 0.6116

PSA 103.7

MR 51.9223

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.88092

PM7_Total_Energy_ev -2972.38085

PM7_Electronic_Energy_ev -16740.70233

PM7_Dipole_Debye 1.93882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.243

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 251.95

PM7_COSMO_Volue_cubic_ang 263.1

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 10.243

PM7_Energy_Gap_ev 10.488

PM7_Global_Hardness_ev 5.244

PM7_Global_Softness_ev 0.19069412662090007

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.311

PM7_Electrophilicity_ev 2.38272320747521

OPENEYE_Name (2~{S})-2-(3-carboxypropanoylamino)pentanoic acid

SMILES C(=O)(CCC(=O)O)NC(C(=O)O)CCC

Canonical_SMILES CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O

InChI 1/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:4,7,8,5,6,9,1,2,3,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,7,8,5,6,9,1,2,3,10,11,14,12,15,13/rA:30cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4;s7;s3s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;

Duplicates DB08554

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.sdf

Formula	C₉H₁₅NO₅
MW	217.22
InChIKey	HRAPDLBXHOBAKA-TUSFSZEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	0.6116
PSA	103.7
MR	51.9223
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.88092
PM7_Total_Energy_ev	-2972.38085
PM7_Electronic_Energy_ev	-16740.70233
PM7_Dipole_Debye	1.93882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.243
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	251.95
PM7_COSMO_Volue_cubic_ang	263.1
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	10.243
PM7_Energy_Gap_ev	10.488
PM7_Global_Hardness_ev	5.244
PM7_Global_Softness_ev	0.19069412662090007
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.311
PM7_Electrophilicity_ev	2.38272320747521
OPENEYE_Name	(2~{S})-2-(3-carboxypropanoylamino)pentanoic acid
SMILES	C(=O)(CCC(=O)O)NC(C(=O)O)CCC
Canonical_SMILES	CCC[C@@H](C(=O)O)NC(=O)CCC(=O)O
InChI	1/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H15NO5/c1-2-3-6(9(14)15)10-7(11)4-5-8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:4,7,8,5,6,9,1,2,3,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,7,8,5,6,9,1,2,3,10,11,14,12,15,13/rA:30cCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s4;s7;s3s8;s1s9;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s14;s15;/rC:;-1.5,-2.5981,0;.5,2.5981,0;-2.5981,3.2321,0;-.5,-.866,0;-1,-1.7321,0;-1.7321,2.7321,0;-.866,2.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;1.5,2.5981,0;-1,-3.4641,0;0,3.4641,0;-2.8481,2.799,0;-2.3481,3.6651,0;-3.0311,3.4821,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.4821,3.1651,0;-1.9821,2.299,0;-.616,2.6651,0;-1.116,1.799,0;.433,1.4821,0;-1,.866,0;-1.25,-3.8971,0;.25,3.8971,0;
Duplicates	DB08554
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08554.sdf