CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17830_s0_p0 (6659)

Formula C₉H₁₉N₂O₂

MW 187.26

InChIKey KCEGBPIYGIWCDH-SEYDOEQENA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.0966

PSA 89.34

MR 52.5636

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.96588

PM7_Total_Energy_ev -2327.47295

PM7_Electronic_Energy_ev -13371.55252

PM7_Dipole_Debye 23.07643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.356

PM7_LUMO_Energy_ev 5.039

PM7_COSMO_Area_square_ang 245.78

PM7_COSMO_Volue_cubic_ang 258.52

PM7_Electron_Affinity_ev -5.039

PM7_Ionization_Energy_ev 4.356

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev 0.3415

PM7_Electronigativity_ev -0.3415

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 0.012413225119744546

OPENEYE_Name (7~{R},8~{S})-7,8-diaminononanoate

SMILES C(=O)(CCCCCC(C(C)N)N)[O-]

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

InChI 1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1/fC9H19N2O2/q-1

InChI_3D 1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1

AuxInfo 1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;-.5,.866,0;1,0,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-2.134,-6.1962,0;-1.701,-5.4462,0;

Duplicates ChEBI17830_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.sdf

Formula	C₉H₁₉N₂O₂
MW	187.26
InChIKey	KCEGBPIYGIWCDH-SEYDOEQENA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.0966
PSA	89.34
MR	52.5636
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.96588
PM7_Total_Energy_ev	-2327.47295
PM7_Electronic_Energy_ev	-13371.55252
PM7_Dipole_Debye	23.07643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.356
PM7_LUMO_Energy_ev	5.039
PM7_COSMO_Area_square_ang	245.78
PM7_COSMO_Volue_cubic_ang	258.52
PM7_Electron_Affinity_ev	-5.039
PM7_Ionization_Energy_ev	4.356
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	0.3415
PM7_Electronigativity_ev	-0.3415
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	0.012413225119744546
OPENEYE_Name	(7~{R},8~{S})-7,8-diaminononanoate
SMILES	C(=O)(CCCCCC(C(C)N)N)[O-]
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)N
InChI	1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p-1/fC9H19N2O2/q-1
InChI_3D	1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/t7-,8+/m0/s1
AuxInfo	1/1/N:2,5,6,4,7,3,8,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:32cCCCCCCCCCNNO-OHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s2;s7s8;s8;s9;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;-.5,.866,0;1,0,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-2.134,-6.1962,0;-1.701,-5.4462,0;
Duplicates	ChEBI17830_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17830_s0_p0.sdf