CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32543_p7 (10331)

Formula C₈H₁₈NO₄

MW 192.23

InChIKey VYVWNADPXPVZPS-XNAYOHODNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -2.0574

PSA 94.4

MR 48.1817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.35273

PM7_Total_Energy_ev -2586.12249

PM7_Electronic_Energy_ev -15985.18669

PM7_Dipole_Debye 9.73688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.118

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 217.07

PM7_COSMO_Volue_cubic_ang 241.83

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 13.118

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -8.5

PM7_Electronigativity_ev 8.5

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 7.822650498051105

OPENEYE_Name [(1~{S},2~{R},3~{R})-2-hydroxy-1-[(1~{S})-1-hydroxyethyl]-3-methoxy-2-methyl-4-oxo-butyl]ammonium

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

Canonical_SMILES CO[C@H]([C@@]([C@H]([C@@H](O)C)[NH3+])(O)C)C=O

InChI 1/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/p+1/fC8H18NO4/h9H/q+1

InChI_3D 1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/p+1/t5-,6-,7-,8-/m0/s1

AuxInfo 1/1/N:2,3,4,1,7,5,6,8,9,10,11,12,13/F:m/rA:31cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s6;s3s5s6;s6;d1;s7;s8;s4s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s9;s9;s11;s12;s9;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-.134,-2.2321,0;-1.366,-.366,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-2.4821,-.299,0;-2.6651,.384,0;-1.9821,.567,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.884,-3.5311,0;-.201,-3.3481,0;-2.866,-2.4641,0;.299,-1.9821,0;-.384,-2.6651,0;

Duplicates ChEBI32543_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.sdf

Formula	C₈H₁₈NO₄
MW	192.23
InChIKey	VYVWNADPXPVZPS-XNAYOHODNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-2.0574
PSA	94.4
MR	48.1817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.35273
PM7_Total_Energy_ev	-2586.12249
PM7_Electronic_Energy_ev	-15985.18669
PM7_Dipole_Debye	9.73688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.118
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	217.07
PM7_COSMO_Volue_cubic_ang	241.83
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	13.118
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-8.5
PM7_Electronigativity_ev	8.5
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	7.822650498051105
OPENEYE_Name	[(1~{S},2~{R},3~{R})-2-hydroxy-1-[(1~{S})-1-hydroxyethyl]-3-methoxy-2-methyl-4-oxo-butyl]ammonium
SMILES	C(=O)C(C(C)(C(C(C)O)[NH3+])O)OC
Canonical_SMILES	CO[C@H]([C@@]([C@H]([C@@H](O)C)[NH3+])(O)C)C=O
InChI	1/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/p+1/fC8H18NO4/h9H/q+1
InChI_3D	1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/p+1/t5-,6-,7-,8-/m0/s1
AuxInfo	1/1/N:2,3,4,1,7,5,6,8,9,10,11,12,13/F:m/rA:31cCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s6;s3s5s6;s6;d1;s7;s8;s4s5;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s9;s9;s11;s12;s9;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-.634,-3.0981,0;1,0,0;-2.866,-2.9641,0;-.134,-2.2321,0;-1.366,-.366,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-2.4821,-.299,0;-2.6651,.384,0;-1.9821,.567,0;-.067,-1.116,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-.884,-3.5311,0;-.201,-3.3481,0;-2.866,-2.4641,0;.299,-1.9821,0;-.384,-2.6651,0;
Duplicates	ChEBI32543_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p7.sdf