CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192963_m2_s0_p0 (2535413)

Formula C₈H₁₈N₂O₂

MW 174.24

InChIKey ZMNIKWWAVCLTFW-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 6

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 -2.38

logP 1.7081

PSA 89.34

MR 47.7566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.03771

PM7_Total_Energy_ev -2189.67299

PM7_Electronic_Energy_ev -12266.33675

PM7_Dipole_Debye 1.79777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev 0.695

PM7_COSMO_Area_square_ang 231.53

PM7_COSMO_Volue_cubic_ang 236.92

PM7_Electron_Affinity_ev -0.695

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 1.9467797177535884

OPENEYE_Name (3~{R})-3,8-diaminooctanoic acid

SMILES C(=O)(CC(CCCCCN)N)O

Canonical_SMILES NCCCCC[C@H](CC(=O)O)N

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

InChI_3D 1S/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,11,12/E:(11,12)/F:3,4,5,6,7,2,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-4.5,-6.9282,0;-3.75,-7.3612,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;

Duplicates CHEMBL5192963_m2_s0_p0;CHEMBL5222480_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.sdf

Formula	C₈H₁₈N₂O₂
MW	174.24
InChIKey	ZMNIKWWAVCLTFW-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	6
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	-2.38
logP	1.7081
PSA	89.34
MR	47.7566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.03771
PM7_Total_Energy_ev	-2189.67299
PM7_Electronic_Energy_ev	-12266.33675
PM7_Dipole_Debye	1.79777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	0.695
PM7_COSMO_Area_square_ang	231.53
PM7_COSMO_Volue_cubic_ang	236.92
PM7_Electron_Affinity_ev	-0.695
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	1.9467797177535884
OPENEYE_Name	(3~{R})-3,8-diaminooctanoic acid
SMILES	C(=O)(CC(CCCCCN)N)O
Canonical_SMILES	NCCCCC[C@H](CC(=O)O)N
InChI	1/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,11,12/E:(11,12)/F:3,4,5,6,7,2,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s12;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-4.5,-6.9282,0;-3.75,-7.3612,0;-1.866,-.7321,0;-2.299,-1.4821,0;-.25,1.299,0;
Duplicates	CHEMBL5192963_m2_s0_p0;CHEMBL5222480_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p0.sdf