CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102721_p7 (2844)

Formula C₉H₁₉N₂O₂

MW 187.26

InChIKey QETJQVJIERQYIQ-DWRTUSPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP -0.1131

PSA 33.98

MR 59.1327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.03152

PM7_Total_Energy_ev -2318.44061

PM7_Electronic_Energy_ev -14088.72507

PM7_Dipole_Debye 2.86371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.765

PM7_LUMO_Energy_ev -4.23

PM7_COSMO_Area_square_ang 238.01

PM7_COSMO_Volue_cubic_ang 247

PM7_Electron_Affinity_ev 4.23

PM7_Ionization_Energy_ev 12.765

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -8.4975

PM7_Electronigativity_ev 8.4975

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 8.460164762741652

OPENEYE_Name ethyl 2-(4-methylpiperazin-1-ium-1-yl)acetate

SMILES C(=O)(C[NH+]1CCN(CC1)C)OCC

Canonical_SMILES CCOC(=O)C[NH+]1CCN(CC1)C

InChI 1/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3/p+1/fC9H19N2O2/h11H/q+1

InChI_3D 1S/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3/p+1

AuxInfo 1/1/N:6,7,9,2,3,4,5,8,1,10,11,12,13/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1;s6;s2s3s7;s4s5s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8526,6.0858,0;.8674,-1.4976,0;-.2601,2.851,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.5908,4.9988,0;-.826,5.6431,0;1.1895,1.895,0;

Duplicates CHEMBL102721_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.sdf

Formula	C₉H₁₉N₂O₂
MW	187.26
InChIKey	QETJQVJIERQYIQ-DWRTUSPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	-0.1131
PSA	33.98
MR	59.1327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.03152
PM7_Total_Energy_ev	-2318.44061
PM7_Electronic_Energy_ev	-14088.72507
PM7_Dipole_Debye	2.86371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.765
PM7_LUMO_Energy_ev	-4.23
PM7_COSMO_Area_square_ang	238.01
PM7_COSMO_Volue_cubic_ang	247
PM7_Electron_Affinity_ev	4.23
PM7_Ionization_Energy_ev	12.765
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-8.4975
PM7_Electronigativity_ev	8.4975
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	8.460164762741652
OPENEYE_Name	ethyl 2-(4-methylpiperazin-1-ium-1-yl)acetate
SMILES	C(=O)(C[NH+]1CCN(CC1)C)OCC
Canonical_SMILES	CCOC(=O)C[NH+]1CCN(CC1)C
InChI	1/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3/p+1/fC9H19N2O2/h11H/q+1
InChI_3D	1S/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3/p+1
AuxInfo	1/1/N:6,7,9,2,3,4,5,8,1,10,11,12,13/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1;s6;s2s3s7;s4s5s8;d1;s1s9;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:-.9043,3.6158,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.8526,6.0858,0;.8674,-1.4976,0;-.2601,2.851,0;-1.2084,5.321,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;-.5641,4.5562,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4702,6.4079,0;-2.235,5.7636,0;-2.1748,6.4682,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-1.5908,4.9988,0;-.826,5.6431,0;1.1895,1.895,0;
Duplicates	CHEMBL102721_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p7.sdf