CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02370_p0 (2634)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey XCYPSOHOIAZISD-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5.87

logP 0.7225

PSA 112.65

MR 54.4297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.27429

PM7_Total_Energy_ev -2902.94641

PM7_Electronic_Energy_ev -16676.96962

PM7_Dipole_Debye 3.54152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.578

PM7_COSMO_Area_square_ang 265.98

PM7_COSMO_Volue_cubic_ang 276.85

PM7_Electron_Affinity_ev -0.578

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 1.969222354813047

OPENEYE_Name (2~{S})-2-amino-6-[[(1~{R})-1-carboxyethyl]amino]hexanoic acid

SMILES C(=O)(C(C)NCCCCC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N

InChI 1/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,14,13,15/E:(12,13)(14,15)/F:3,4,5,6,7,8,9,1,2,10,11,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3;s2s6;s9;s7s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;s15;/rC:;-6.1962,-2,0;.366,-1.366,0;-3.9641,-1.866,0;-3.0981,-1.366,0;-4.8301,-2.366,0;-2.2321,-.866,0;-.5,-.866,0;-5.6962,-2.866,0;-6.5622,-3.366,0;-1.366,-.366,0;1,0,0;-7.1962,-2,0;-.5,.866,0;-5.6962,-1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,-1.433,0;-3.7141,-2.299,0;-2.8481,-1.799,0;-3.3481,-.933,0;-5.0801,-1.933,0;-4.5801,-2.799,0;-1.9821,-1.299,0;-2.4821,-.433,0;-.75,-1.299,0;-5.4462,-3.299,0;-6.9952,-3.116,0;-6.5622,-3.866,0;-1.366,.134,0;-.25,1.299,0;-5.9462,-.701,0;

Duplicates DB02370_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	XCYPSOHOIAZISD-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5.87
logP	0.7225
PSA	112.65
MR	54.4297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.27429
PM7_Total_Energy_ev	-2902.94641
PM7_Electronic_Energy_ev	-16676.96962
PM7_Dipole_Debye	3.54152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.578
PM7_COSMO_Area_square_ang	265.98
PM7_COSMO_Volue_cubic_ang	276.85
PM7_Electron_Affinity_ev	-0.578
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	1.969222354813047
OPENEYE_Name	(2~{S})-2-amino-6-[[(1~{R})-1-carboxyethyl]amino]hexanoic acid
SMILES	C(=O)(C(C)NCCCCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N
InChI	1/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,1,2,10,11,12,14,13,15/E:(12,13)(14,15)/F:3,4,5,6,7,8,9,1,2,10,11,14,12,15,13/rA:33cCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s3;s2s6;s9;s7s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s14;s15;/rC:;-6.1962,-2,0;.366,-1.366,0;-3.9641,-1.866,0;-3.0981,-1.366,0;-4.8301,-2.366,0;-2.2321,-.866,0;-.5,-.866,0;-5.6962,-2.866,0;-6.5622,-3.366,0;-1.366,-.366,0;1,0,0;-7.1962,-2,0;-.5,.866,0;-5.6962,-1.134,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-4.2141,-1.433,0;-3.7141,-2.299,0;-2.8481,-1.799,0;-3.3481,-.933,0;-5.0801,-1.933,0;-4.5801,-2.799,0;-1.9821,-1.299,0;-2.4821,-.433,0;-.75,-1.299,0;-5.4462,-3.299,0;-6.9952,-3.116,0;-6.5622,-3.866,0;-1.366,.134,0;-.25,1.299,0;-5.9462,-.701,0;
Duplicates	DB02370_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p0.sdf