CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187917_p0 (102292)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey QLIBJPGWWSHWBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.7647

PSA 52.32

MR 34.4744

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.17699

PM7_Total_Energy_ev -1661.92631

PM7_Electronic_Energy_ev -7662.95029

PM7_Dipole_Debye 3.69071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 178.72

PM7_COSMO_Volue_cubic_ang 169.25

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 9.676

PM7_Global_Hardness_ev 4.838

PM7_Global_Softness_ev 0.20669698222405952

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.2095

PM7_Electrophilicity_ev 2.5723564489458455

OPENEYE_Name 2-aminoethyl 2-methylprop-2-enoate

SMILES C=C(C(=O)OCCN)C

Canonical_SMILES CC(=C)C(=O)OCCN

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

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

AuxInfo 1/0/N:1,4,5,6,2,3,7,8,9/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:d1;s2;s2;;s5;s5;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;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;4.5,3.4641,0;3.75,3.8971,0;

Duplicates ChEBI187917_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	QLIBJPGWWSHWBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.7647
PSA	52.32
MR	34.4744
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.17699
PM7_Total_Energy_ev	-1661.92631
PM7_Electronic_Energy_ev	-7662.95029
PM7_Dipole_Debye	3.69071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	178.72
PM7_COSMO_Volue_cubic_ang	169.25
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	9.676
PM7_Global_Hardness_ev	4.838
PM7_Global_Softness_ev	0.20669698222405952
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.2095
PM7_Electrophilicity_ev	2.5723564489458455
OPENEYE_Name	2-aminoethyl 2-methylprop-2-enoate
SMILES	C=C(C(=O)OCCN)C
Canonical_SMILES	CC(=C)C(=O)OCCN
InChI	1/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3
InChI_3D	1S/C6H11NO2/c1-5(2)6(8)9-4-3-7/h1,3-4,7H2,2H3
AuxInfo	1/0/N:1,4,5,6,2,3,7,8,9/rA:20nCCCCCCNOOHHHHHHHHHHH/rB:d1;s2;s2;;s5;s5;d3;s3s6;s1;s1;s4;s4;s4;s5;s5;s6;s6;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;4.5,3.4641,0;3.75,3.8971,0;
Duplicates	ChEBI187917_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187917_p0.sdf