CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04486_p0 (4791)

Formula C₈H₁₈N₂O₂

MW 174.24

InChIKey KMPBBRFCAYFTMR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.32

logP 1.7081

PSA 89.34

MR 47.7566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.43684

PM7_Total_Energy_ev -2189.48672

PM7_Electronic_Energy_ev -12072.9898

PM7_Dipole_Debye 2.80264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 233.88

PM7_COSMO_Volue_cubic_ang 235.4

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 10.016

PM7_Global_Hardness_ev 5.008

PM7_Global_Softness_ev 0.19968051118210864

PM7_Chemical_Potential_ev -4.573

PM7_Electronigativity_ev 4.573

PM7_Back_Donation_Energy_ev -1.252

PM7_Electrophilicity_ev 2.087892272364217

OPENEYE_Name (2~{S})-2,8-diaminooctanoic acid

SMILES C(=O)(C(CCCCCCN)N)O

Canonical_SMILES NCCCCCC[C@@H](C(=O)O)N

InChI 1/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(11,12)/F:2,3,4,5,6,7,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;/rC:;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.6962,-3.866,0;-.5,-.866,0;5.5622,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;4.0801,-2.933,0;3.5801,-3.799,0;.116,-1.799,0;.616,-.933,0;4.9462,-3.433,0;4.4462,-4.299,0;-.75,-1.299,0;5.9952,-4.116,0;5.5622,-4.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB04486_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.sdf

Formula	C₈H₁₈N₂O₂
MW	174.24
InChIKey	KMPBBRFCAYFTMR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.32
logP	1.7081
PSA	89.34
MR	47.7566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.43684
PM7_Total_Energy_ev	-2189.48672
PM7_Electronic_Energy_ev	-12072.9898
PM7_Dipole_Debye	2.80264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	233.88
PM7_COSMO_Volue_cubic_ang	235.4
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	10.016
PM7_Global_Hardness_ev	5.008
PM7_Global_Softness_ev	0.19968051118210864
PM7_Chemical_Potential_ev	-4.573
PM7_Electronigativity_ev	4.573
PM7_Back_Donation_Energy_ev	-1.252
PM7_Electrophilicity_ev	2.087892272364217
OPENEYE_Name	(2~{S})-2,8-diaminooctanoic acid
SMILES	C(=O)(C(CCCCCCN)N)O
Canonical_SMILES	NCCCCCC[C@@H](C(=O)O)N
InChI	1/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H18N2O2/c9-6-4-2-1-3-5-7(10)8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,1,9,10,11,12/E:(11,12)/F:2,3,4,5,6,7,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;/rC:;2.0981,-2.366,0;2.9641,-2.866,0;1.2321,-1.866,0;3.8301,-3.366,0;.366,-1.366,0;4.6962,-3.866,0;-.5,-.866,0;5.5622,-4.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.8481,-2.799,0;2.3481,-1.933,0;3.2141,-2.433,0;2.7141,-3.299,0;.9821,-2.299,0;1.4821,-1.433,0;4.0801,-2.933,0;3.5801,-3.799,0;.116,-1.799,0;.616,-.933,0;4.9462,-3.433,0;4.4462,-4.299,0;-.75,-1.299,0;5.9952,-4.116,0;5.5622,-4.866,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB04486_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04486_p0.sdf