CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194303_m2_s0_p0 (2536906)

Formula C₉H₂₀N₂O₂

MW 188.27

InChIKey BCWUNWHOJKPEBK-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

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 -1.89

logP 2.0982

PSA 89.34

MR 52.5636

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.03671

PM7_Total_Energy_ev -2339.51425

PM7_Electronic_Energy_ev -13405.3986

PM7_Dipole_Debye 2.28404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev 0.596

PM7_COSMO_Area_square_ang 254.76

PM7_COSMO_Volue_cubic_ang 258.3

PM7_Electron_Affinity_ev -0.596

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 10.103

PM7_Global_Hardness_ev 5.0515

PM7_Global_Softness_ev 0.1979610016826685

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.262875

PM7_Electrophilicity_ev 1.9649094575868553

OPENEYE_Name (3~{R})-3,9-diaminononanoic acid

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

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

InChI 1/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,2,9,1,10,11,12,13/E:(12,13)/F:3,4,5,6,7,8,2,9,1,10,11,13,12/rA:33cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;-4.5,-7.7942,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,-1.4821,0;-4.25,-8.2272,0;-5,-7.7942,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates CHEMBL5194303_m2_s0_p0;CHEMBL5222447_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.sdf

Formula	C₉H₂₀N₂O₂
MW	188.27
InChIKey	BCWUNWHOJKPEBK-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
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	-1.89
logP	2.0982
PSA	89.34
MR	52.5636
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.03671
PM7_Total_Energy_ev	-2339.51425
PM7_Electronic_Energy_ev	-13405.3986
PM7_Dipole_Debye	2.28404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	0.596
PM7_COSMO_Area_square_ang	254.76
PM7_COSMO_Volue_cubic_ang	258.3
PM7_Electron_Affinity_ev	-0.596
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	10.103
PM7_Global_Hardness_ev	5.0515
PM7_Global_Softness_ev	0.1979610016826685
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.262875
PM7_Electrophilicity_ev	1.9649094575868553
OPENEYE_Name	(3~{R})-3,9-diaminononanoic acid
SMILES	C(=O)(CC(CCCCCCN)N)O
Canonical_SMILES	NCCCCCC[C@H](CC(=O)O)N
InChI	1/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,2,9,1,10,11,12,13/E:(12,13)/F:3,4,5,6,7,8,2,9,1,10,11,13,12/rA:33cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7;s8;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-3,-5.1962,0;-2,-3.4641,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-4,-6.9282,0;-1,-1.7321,0;-4.5,-7.7942,0;-.134,-2.2321,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,-1.4821,0;-4.25,-8.2272,0;-5,-7.7942,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	CHEMBL5194303_m2_s0_p0;CHEMBL5222447_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p0.sdf