CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103377_p7 (3483)

Formula C₆H₁₄NO₂

MW 132.18

InChIKey GOLSFPMYASLXJC-GIUSOJRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP -1.306

PSA 30.74

MR 36.3947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.93529

PM7_Total_Energy_ev -1696.27004

PM7_Electronic_Energy_ev -8301.46792

PM7_Dipole_Debye 10.65673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.015

PM7_LUMO_Energy_ev -4.496

PM7_COSMO_Area_square_ang 187.38

PM7_COSMO_Volue_cubic_ang 182.1

PM7_Electron_Affinity_ev 4.496

PM7_Ionization_Energy_ev 14.015

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -9.2555

PM7_Electronigativity_ev 9.2555

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 8.999294069755226

OPENEYE_Name 2-acetoxyethyl(dimethyl)ammonium

SMILES C(=O)(C)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCOC(=O)C)C

InChI 1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1/fC6H14NO2/h7H/q+1

InChI_3D 1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)/F:m/E:m/rA:23nCCCCCCN+OOHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;

Duplicates CHEMBL103377_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.sdf

Formula	C₆H₁₄NO₂
MW	132.18
InChIKey	GOLSFPMYASLXJC-GIUSOJRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	-1.306
PSA	30.74
MR	36.3947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.93529
PM7_Total_Energy_ev	-1696.27004
PM7_Electronic_Energy_ev	-8301.46792
PM7_Dipole_Debye	10.65673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.015
PM7_LUMO_Energy_ev	-4.496
PM7_COSMO_Area_square_ang	187.38
PM7_COSMO_Volue_cubic_ang	182.1
PM7_Electron_Affinity_ev	4.496
PM7_Ionization_Energy_ev	14.015
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-9.2555
PM7_Electronigativity_ev	9.2555
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	8.999294069755226
OPENEYE_Name	2-acetoxyethyl(dimethyl)ammonium
SMILES	C(=O)(C)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOC(=O)C)C
InChI	1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1/fC6H14NO2/h7H/q+1
InChI_3D	1S/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/E:(2,3)/F:m/E:m/rA:23nCCCCCCN+OOHHHHHHHHHHHHHH/rB:s1;;;;s5;s3s4s5;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;-.5,-.866,0;-3.5,1.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;
Duplicates	CHEMBL103377_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103377_p7.sdf