CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102721_p0 (2843)

Formula C₉H₁₈N₂O₂

MW 186.25

InChIKey QETJQVJIERQYIQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP -0.3273

PSA 32.78

MR 58.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.65292

PM7_Total_Energy_ev -2311.22706

PM7_Electronic_Energy_ev -13748.72211

PM7_Dipole_Debye 1.64856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.739

PM7_LUMO_Energy_ev 1.081

PM7_COSMO_Area_square_ang 236.41

PM7_COSMO_Volue_cubic_ang 242.52

PM7_Electron_Affinity_ev -1.081

PM7_Ionization_Energy_ev 8.739

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -3.829

PM7_Electronigativity_ev 3.829

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 1.492998065173116

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

SMILES C(=O)(CN1CCN(CC1)C)OCC

Canonical_SMILES CCOC(=O)CN1CCN(CC1)C

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

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

AuxInfo 1/0/N:6,7,9,2,3,4,5,8,1,10,11,12,13/E:(4,5)(6,7)/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/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;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.0126,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-.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;2.2334,6.0126,0;1.2334,6.0126,0;1.7334,6.5126,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;

Duplicates CHEMBL102721_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.sdf

Formula	C₉H₁₈N₂O₂
MW	186.25
InChIKey	QETJQVJIERQYIQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	-0.3273
PSA	32.78
MR	58.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.65292
PM7_Total_Energy_ev	-2311.22706
PM7_Electronic_Energy_ev	-13748.72211
PM7_Dipole_Debye	1.64856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.739
PM7_LUMO_Energy_ev	1.081
PM7_COSMO_Area_square_ang	236.41
PM7_COSMO_Volue_cubic_ang	242.52
PM7_Electron_Affinity_ev	-1.081
PM7_Ionization_Energy_ev	8.739
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-3.829
PM7_Electronigativity_ev	3.829
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	1.492998065173116
OPENEYE_Name	ethyl 2-(4-methylpiperazin-1-yl)acetate
SMILES	C(=O)(CN1CCN(CC1)C)OCC
Canonical_SMILES	CCOC(=O)CN1CCN(CC1)C
InChI	1/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3
InChI_3D	1S/C9H18N2O2/c1-3-13-9(12)8-11-6-4-10(2)5-7-11/h3-8H2,1-2H3
AuxInfo	1/0/N:6,7,9,2,3,4,5,8,1,10,11,12,13/E:(4,5)(6,7)/rA:31nCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/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;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.0126,0;.8674,-1.4976,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-.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;2.2334,6.0126,0;1.2334,6.0126,0;1.7334,6.5126,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;
Duplicates	CHEMBL102721_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102721_p0.sdf