CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32543_p0 (10330)

Formula C₈H₁₇NO₄

MW 191.23

InChIKey VYVWNADPXPVZPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.6403

PSA 92.78

MR 46.924

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.45817

PM7_Total_Energy_ev -2579.13221

PM7_Electronic_Energy_ev -15571.82254

PM7_Dipole_Debye 6.47254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev 0.654

PM7_COSMO_Area_square_ang 215.8

PM7_COSMO_Volue_cubic_ang 238.23

PM7_Electron_Affinity_ev -0.654

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 10.225

PM7_Global_Hardness_ev 5.1125

PM7_Global_Softness_ev 0.19559902200489

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.278125

PM7_Electrophilicity_ev 1.9440804156479217

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-4-amino-3,5-dihydroxy-2-methoxy-3-methyl-hexanal

SMILES C(=O)C(C(C)(C(C(C)O)N)O)OC

Canonical_SMILES CO[C@H]([C@@]([C@H]([C@@H](O)C)N)(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

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

AuxInfo 1/0/N:2,3,4,1,7,5,6,8,9,10,11,12,13/rA:30cCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;-.201,-2.8481,0;-.634,-3.5981,0;-3.299,-3.2141,0;.299,-1.9821,0;

Duplicates ChEBI32543_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.sdf

Formula	C₈H₁₇NO₄
MW	191.23
InChIKey	VYVWNADPXPVZPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.6403
PSA	92.78
MR	46.924
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.45817
PM7_Total_Energy_ev	-2579.13221
PM7_Electronic_Energy_ev	-15571.82254
PM7_Dipole_Debye	6.47254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	0.654
PM7_COSMO_Area_square_ang	215.8
PM7_COSMO_Volue_cubic_ang	238.23
PM7_Electron_Affinity_ev	-0.654
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	10.225
PM7_Global_Hardness_ev	5.1125
PM7_Global_Softness_ev	0.19559902200489
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.278125
PM7_Electrophilicity_ev	1.9440804156479217
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-4-amino-3,5-dihydroxy-2-methoxy-3-methyl-hexanal
SMILES	C(=O)C(C(C)(C(C(C)O)N)O)OC
Canonical_SMILES	CO[C@H]([C@@]([C@H]([C@@H](O)C)N)(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
InChI_3D	1S/C8H17NO4/c1-5(11)7(9)8(2,12)6(4-10)13-3/h4-7,11-12H,9H2,1-3H3/t5-,6-,7-,8-/m0/s1
AuxInfo	1/0/N:2,3,4,1,7,5,6,8,9,10,11,12,13/rA:30cCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;-.201,-2.8481,0;-.634,-3.5981,0;-3.299,-3.2141,0;.299,-1.9821,0;
Duplicates	ChEBI32543_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32543_p0.sdf