CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194303_m2_s0_p7 (2536907)

Formula C₉H₂₁N₂O₂

MW 189.28

InChIKey BCWUNWHOJKPEBK-YFBGIPQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -0.736

PSA 92.58

MR 55.079

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.55269

PM7_Total_Energy_ev -2346.3615

PM7_Electronic_Energy_ev -15202.50628

PM7_Dipole_Debye 7.24597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.425

PM7_LUMO_Energy_ev -3.073

PM7_COSMO_Area_square_ang 225.66

PM7_COSMO_Volue_cubic_ang 253.1

PM7_Electron_Affinity_ev 3.073

PM7_Ionization_Energy_ev 12.425

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -7.749

PM7_Electronigativity_ev 7.749

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 6.420765718562874

OPENEYE_Name (3~{R})-3,9-bis(azaniumyl)nonanoate

SMILES C(=O)(CC(CCCCCC[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]CCCCCC[C@H](CC(=O)O)[NH3+]

InChI 1/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/p+1/fC9H21N2O2/h10-11H/q+1

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)/p+2/t8-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,2,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-.5,-.866,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-2,-3.4641,0;-4.5981,-1.9641,0;-1.5,-2.5981,0;-5.4641,-1.4641,0;-1,-1.7321,0;-6.3301,-.9641,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-.567,-1.9821,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-2.116,-1.6651,0;-1.616,-.799,0;-6.7631,-.7141,0;-2.299,-.9821,0;

Duplicates CHEMBL5194303_m2_s0_p7;CHEMBL5222447_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.sdf

Formula	C₉H₂₁N₂O₂
MW	189.28
InChIKey	BCWUNWHOJKPEBK-YFBGIPQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-0.736
PSA	92.58
MR	55.079
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.55269
PM7_Total_Energy_ev	-2346.3615
PM7_Electronic_Energy_ev	-15202.50628
PM7_Dipole_Debye	7.24597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.425
PM7_LUMO_Energy_ev	-3.073
PM7_COSMO_Area_square_ang	225.66
PM7_COSMO_Volue_cubic_ang	253.1
PM7_Electron_Affinity_ev	3.073
PM7_Ionization_Energy_ev	12.425
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-7.749
PM7_Electronigativity_ev	7.749
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	6.420765718562874
OPENEYE_Name	(3~{R})-3,9-bis(azaniumyl)nonanoate
SMILES	C(=O)(CC(CCCCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCCC[C@H](CC(=O)O)[NH3+]
InChI	1/C9H20N2O2/c10-6-4-2-1-3-5-8(11)7-9(12)13/h8H,1-7,10-11H2,(H,12,13)/p+1/fC9H21N2O2/h10-11H/q+1
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)/p+2/t8-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,2,9,1,10,11,12,13/E:(12,13)/F:m/E:m/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-.5,-.866,0;-2.866,-2.9641,0;-3.7321,-2.4641,0;-2,-3.4641,0;-4.5981,-1.9641,0;-1.5,-2.5981,0;-5.4641,-1.4641,0;-1,-1.7321,0;-6.3301,-.9641,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.2141,-1.0311,0;-5.7141,-1.8971,0;-.567,-1.9821,0;-6.0801,-.5311,0;-6.5801,-1.3971,0;-2.116,-1.6651,0;-1.616,-.799,0;-6.7631,-.7141,0;-2.299,-.9821,0;
Duplicates	CHEMBL5194303_m2_s0_p7;CHEMBL5222447_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194303_m2_s0_p7.sdf