CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02370_p7 (2635)

Formula C₉H₁₈N₂O₄

MW 218.25

InChIKey XCYPSOHOIAZISD-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.45

logP -2.1117

PSA 118.85

MR 56.9451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.3499

PM7_Total_Energy_ev -2901.12175

PM7_Electronic_Energy_ev -16743.02945

PM7_Dipole_Debye 8.83632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.239

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 262.35

PM7_COSMO_Volue_cubic_ang 273.68

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 9.239

PM7_Energy_Gap_ev 9.332

PM7_Global_Hardness_ev 4.666

PM7_Global_Softness_ev 0.2143163309044149

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.1665

PM7_Electrophilicity_ev 2.2409268109729963

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(1~{R})-1-carboxylatoethyl]ammonio]hexanoate

SMILES C(=O)(C(C)[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCCC[NH2+][C@@H](C(=O)O)C)[NH3+]

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/h10-11H

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)/p+2/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:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-6.1962,1.2679,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-.5,-.866,0;-5.6962,2.134,0;-6.5622,2.634,0;-1.366,-.366,0;1,0,0;-5.6962,.4019,0;-.5,.866,0;-7.1962,1.2679,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-5.4462,2.567,0;-6.3122,3.067,0;-6.8122,2.201,0;-1.116,.067,0;-6.9952,2.884,0;-1.616,-.799,0;

Duplicates DB02370_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.sdf

Formula	C₉H₁₈N₂O₄
MW	218.25
InChIKey	XCYPSOHOIAZISD-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.45
logP	-2.1117
PSA	118.85
MR	56.9451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.3499
PM7_Total_Energy_ev	-2901.12175
PM7_Electronic_Energy_ev	-16743.02945
PM7_Dipole_Debye	8.83632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.239
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	262.35
PM7_COSMO_Volue_cubic_ang	273.68
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	9.239
PM7_Energy_Gap_ev	9.332
PM7_Global_Hardness_ev	4.666
PM7_Global_Softness_ev	0.2143163309044149
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.1665
PM7_Electrophilicity_ev	2.2409268109729963
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(1~{R})-1-carboxylatoethyl]ammonio]hexanoate
SMILES	C(=O)(C(C)[NH2+]CCCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCC[NH2+][C@@H](C(=O)O)C)[NH3+]
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/h10-11H
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)/p+2/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:m/E:m/rA:33cCCCCCCCCCN+N+OOO-O-HHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-6.1962,1.2679,0;.366,-1.366,0;-3.9641,1.134,0;-3.0981,.634,0;-4.8301,1.634,0;-2.2321,.134,0;-.5,-.866,0;-5.6962,2.134,0;-6.5622,2.634,0;-1.366,-.366,0;1,0,0;-5.6962,.4019,0;-.5,.866,0;-7.1962,1.2679,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-3.7141,1.567,0;-4.2141,.701,0;-2.8481,1.067,0;-3.3481,.201,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.9821,.567,0;-2.4821,-.299,0;-.75,-1.299,0;-5.4462,2.567,0;-6.3122,3.067,0;-6.8122,2.201,0;-1.116,.067,0;-6.9952,2.884,0;-1.616,-.799,0;
Duplicates	DB02370_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02370_p7.sdf