CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32574_p7 (10349)

Formula C₈H₁₈NO₃

MW 176.24

InChIKey WMUYJHSRMOORHK-ZJJOYYRINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.95

logP -2.1698

PSA 61.97

MR 47.2473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.75281

PM7_Total_Energy_ev -2291.06044

PM7_Electronic_Energy_ev -13854.88119

PM7_Dipole_Debye 5.00503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.931

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 210.68

PM7_COSMO_Volue_cubic_ang 232.83

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 13.931

PM7_Energy_Gap_ev 10.123

PM7_Global_Hardness_ev 5.0615

PM7_Global_Softness_ev 0.19756989034871086

PM7_Chemical_Potential_ev -8.8695

PM7_Electronigativity_ev 8.8695

PM7_Back_Donation_Energy_ev -1.265375

PM7_Electrophilicity_ev 7.771217055220784

OPENEYE_Name [(1~{R},2~{R},3~{R})-2,3-dihydroxy-1-(2-oxoethyl)butyl]-dimethyl-ammonium

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

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

InChI 1/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/p+1/fC8H18NO3/h9H/q+1

InChI_3D 1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/p+1/t6-,7-,8+/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9,10,11,12/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;s9;/rC:;-3.5981,-.2321,0;-.634,-3.0981,0;.7321,-2.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-.134,-2.2321,0;1,0,0;-2.2321,.134,0;-2.366,-2.0981,0;-.25,.433,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.0311,.0179,0;-.201,-3.3481,0;-1.067,-2.8481,0;-.884,-3.5311,0;.9821,-2.299,0;.4821,-3.1651,0;1.1651,-2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.4821,.567,0;-2.116,-2.5311,0;.116,-1.799,0;

Duplicates ChEBI32574_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.sdf

Formula	C₈H₁₈NO₃
MW	176.24
InChIKey	WMUYJHSRMOORHK-ZJJOYYRINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.95
logP	-2.1698
PSA	61.97
MR	47.2473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.75281
PM7_Total_Energy_ev	-2291.06044
PM7_Electronic_Energy_ev	-13854.88119
PM7_Dipole_Debye	5.00503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.931
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	210.68
PM7_COSMO_Volue_cubic_ang	232.83
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	13.931
PM7_Energy_Gap_ev	10.123
PM7_Global_Hardness_ev	5.0615
PM7_Global_Softness_ev	0.19756989034871086
PM7_Chemical_Potential_ev	-8.8695
PM7_Electronigativity_ev	8.8695
PM7_Back_Donation_Energy_ev	-1.265375
PM7_Electrophilicity_ev	7.771217055220784
OPENEYE_Name	[(1~{R},2~{R},3~{R})-2,3-dihydroxy-1-(2-oxoethyl)butyl]-dimethyl-ammonium
SMILES	C(=O)CC(C(C(C)O)O)[NH+](C)C
Canonical_SMILES	O=CC[C@H]([C@H]([C@H](O)C)O)[NH+](C)C
InChI	1/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/p+1/fC8H18NO3/h9H/q+1
InChI_3D	1S/C8H17NO3/c1-6(11)8(12)7(4-5-10)9(2)3/h5-8,11-12H,4H2,1-3H3/p+1/t6-,7-,8+/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9,10,11,12/E:(2,3)/F:m/E:m/rA:30cCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2;s6s7;s3s4s6;d1;s7;s8;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s8;s11;s12;s9;/rC:;-3.5981,-.2321,0;-.634,-3.0981,0;.7321,-2.7321,0;-.5,-.866,0;-1,-1.7321,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-.134,-2.2321,0;1,0,0;-2.2321,.134,0;-2.366,-2.0981,0;-.25,.433,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.0311,.0179,0;-.201,-3.3481,0;-1.067,-2.8481,0;-.884,-3.5311,0;.9821,-2.299,0;.4821,-3.1651,0;1.1651,-2.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-1.616,-.799,0;-2.4821,.567,0;-2.116,-2.5311,0;.116,-1.799,0;
Duplicates	ChEBI32574_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32574_p7.sdf