CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187917_p7 (102293)

Formula C₆H₁₂NO₂

MW 130.17

InChIKey QLIBJPGWWSHWBF-BBZBPUNZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP -0.6524

PSA 53.94

MR 35.7321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.89494

PM7_Total_Energy_ev -1668.57125

PM7_Electronic_Energy_ev -7883.93017

PM7_Dipole_Debye 15.86234

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.186

PM7_LUMO_Energy_ev -4.418

PM7_COSMO_Area_square_ang 180.54

PM7_COSMO_Volue_cubic_ang 170.73

PM7_Electron_Affinity_ev 4.418

PM7_Ionization_Energy_ev 13.186

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -8.802

PM7_Electronigativity_ev 8.802

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 8.836131843065694

OPENEYE_Name 2-(2-methylprop-2-enoyloxy)ethylammonium

SMILES C=C(C(=O)OCC[NH3+])C

Canonical_SMILES CC(=C)C(=O)OCC[NH3+]

InChI 1/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3/p+1/fC6H12NO2/h7H/q+1

InChI_3D 1S/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3/p+1

AuxInfo 1/1/N:1,4,5,6,2,3,7,8,9/F:m/rA:21nCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s2;s2;;s5;s5;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;3.5,2.5981,0;3,1.7321,0;4,3.4641,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.933,2.3481,0;3.067,2.8481,0;2.567,1.9821,0;3.433,1.4821,0;4.433,3.2141,0;3.567,3.7141,0;4.25,3.8971,0;

Duplicates ChEBI187917_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.sdf

Formula	C₆H₁₂NO₂
MW	130.17
InChIKey	QLIBJPGWWSHWBF-BBZBPUNZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	-0.6524
PSA	53.94
MR	35.7321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.89494
PM7_Total_Energy_ev	-1668.57125
PM7_Electronic_Energy_ev	-7883.93017
PM7_Dipole_Debye	15.86234
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.186
PM7_LUMO_Energy_ev	-4.418
PM7_COSMO_Area_square_ang	180.54
PM7_COSMO_Volue_cubic_ang	170.73
PM7_Electron_Affinity_ev	4.418
PM7_Ionization_Energy_ev	13.186
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-8.802
PM7_Electronigativity_ev	8.802
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	8.836131843065694
OPENEYE_Name	2-(2-methylprop-2-enoyloxy)ethylammonium
SMILES	C=C(C(=O)OCC[NH3+])C
Canonical_SMILES	CC(=C)C(=O)OCC[NH3+]
InChI	1/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3/p+1/fC6H12NO2/h7H/q+1
InChI_3D	1S/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3/p+1
AuxInfo	1/1/N:1,4,5,6,2,3,7,8,9/F:m/rA:21nCCCCCCN+OOHHHHHHHHHHHH/rB:d1;s2;s2;;s5;s5;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;1,0,0;1.5,.866,0;1.5,-.866,0;3.5,2.5981,0;3,1.7321,0;4,3.4641,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;3.933,2.3481,0;3.067,2.8481,0;2.567,1.9821,0;3.433,1.4821,0;4.433,3.2141,0;3.567,3.7141,0;4.25,3.8971,0;
Duplicates	ChEBI187917_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p7.sdf