CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32541_p7 (10327)

Formula C₈H₁₈NO₂

MW 160.24

InChIKey SZGAAHDUAFVZSS-FGQFNUPANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP -1.1406

PSA 41.74

MR 46.0855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.51421

PM7_Total_Energy_ev -1995.72156

PM7_Electronic_Energy_ev -11567.67194

PM7_Dipole_Debye 8.57436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.064

PM7_LUMO_Energy_ev -4.239

PM7_COSMO_Area_square_ang 211.61

PM7_COSMO_Volue_cubic_ang 226.57

PM7_Electron_Affinity_ev 4.239

PM7_Ionization_Energy_ev 13.064

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -8.6515

PM7_Electronigativity_ev 8.6515

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 8.481411019830029

OPENEYE_Name [(1~{S})-1-[(1~{R})-1-hydroxyethyl]-4-oxo-butyl]-dimethyl-ammonium

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

Canonical_SMILES O=CCC[C@H]([NH+](C)C)[C@H](O)C

InChI 1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/fC8H18NO2/h9H/q+1

InChI_3D 1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9,10,11/E:(2,3)/F:m/E:m/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s7;s3s4s7;d1;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;s9;/rC:;-3.2321,-1.5981,0;-1.134,-3.9641,0;.2321,-3.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-.25,.433,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.701,-4.2141,0;-1.567,-3.7141,0;-1.384,-4.3971,0;.4821,-3.1651,0;-.0179,-4.0311,0;.6651,-3.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-3.366,-2.9641,0;-.384,-2.6651,0;

Duplicates ChEBI32541_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.sdf

Formula	C₈H₁₈NO₂
MW	160.24
InChIKey	SZGAAHDUAFVZSS-FGQFNUPANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	-1.1406
PSA	41.74
MR	46.0855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.51421
PM7_Total_Energy_ev	-1995.72156
PM7_Electronic_Energy_ev	-11567.67194
PM7_Dipole_Debye	8.57436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.064
PM7_LUMO_Energy_ev	-4.239
PM7_COSMO_Area_square_ang	211.61
PM7_COSMO_Volue_cubic_ang	226.57
PM7_Electron_Affinity_ev	4.239
PM7_Ionization_Energy_ev	13.064
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-8.6515
PM7_Electronigativity_ev	8.6515
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	8.481411019830029
OPENEYE_Name	[(1~{S})-1-[(1~{R})-1-hydroxyethyl]-4-oxo-butyl]-dimethyl-ammonium
SMILES	C(=O)CCC(C(C)O)[NH+](C)C
Canonical_SMILES	O=CCC[C@H]([NH+](C)C)[C@H](O)C
InChI	1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/fC8H18NO2/h9H/q+1
InChI_3D	1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9,10,11/E:(2,3)/F:m/E:m/rA:29cCCCCCCCCN+OOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s7;s3s4s7;d1;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s11;s9;/rC:;-3.2321,-1.5981,0;-1.134,-3.9641,0;.2321,-3.5981,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.366,-2.0981,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-.25,.433,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.701,-4.2141,0;-1.567,-3.7141,0;-1.384,-4.3971,0;.4821,-3.1651,0;-.0179,-4.0311,0;.6651,-3.8481,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.75,-3.0311,0;-2.116,-1.6651,0;-3.366,-2.9641,0;-.384,-2.6651,0;
Duplicates	ChEBI32541_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32541_p7.sdf