CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24108_p0 (7445)

Formula C₈H₁₅NO₇

MW 237.21

InChIKey YGUYJMQMTNJNFS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -5.53

logP -3.3044

PSA 147.32

MR 49.9907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.92323

PM7_Total_Energy_ev -3438.51207

PM7_Electronic_Energy_ev -19476.05187

PM7_Dipole_Debye 3.07115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 255.8

PM7_COSMO_Volue_cubic_ang 266.56

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.627

PM7_Global_Hardness_ev 4.8135

PM7_Global_Softness_ev 0.20774903916069387

PM7_Chemical_Potential_ev -5.2675

PM7_Electronigativity_ev 5.2675

PM7_Back_Donation_Energy_ev -1.203375

PM7_Electrophilicity_ev 2.8821602004778226

OPENEYE_Name 2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]amino]acetic acid

SMILES C(=O)(CNCC(=O)O)C(C(C(CO)O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H](C(=O)CNCC(=O)O)O)O)O

InChI 1/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/f/h13H

InChI_3D 1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1

AuxInfo 1/1/N:3,4,5,1,7,2,6,8,9,13,10,15,11,12,14,16/E:(13,14)/F:3,4,5,1,7,2,6,8,9,13,10,15,12,11,14,16/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s6s7;s3s4;d1;d2;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;1,-3.4641,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-1.5,-1.7321,0;1.25,-3.8971,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI24108_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.sdf

Formula	C₈H₁₅NO₇
MW	237.21
InChIKey	YGUYJMQMTNJNFS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-5.53
logP	-3.3044
PSA	147.32
MR	49.9907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.92323
PM7_Total_Energy_ev	-3438.51207
PM7_Electronic_Energy_ev	-19476.05187
PM7_Dipole_Debye	3.07115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	255.8
PM7_COSMO_Volue_cubic_ang	266.56
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.627
PM7_Global_Hardness_ev	4.8135
PM7_Global_Softness_ev	0.20774903916069387
PM7_Chemical_Potential_ev	-5.2675
PM7_Electronigativity_ev	5.2675
PM7_Back_Donation_Energy_ev	-1.203375
PM7_Electrophilicity_ev	2.8821602004778226
OPENEYE_Name	2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl]amino]acetic acid
SMILES	C(=O)(CNCC(=O)O)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)CNCC(=O)O)O)O)O
InChI	1/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/f/h13H
InChI_3D	1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1
AuxInfo	1/1/N:3,4,5,1,7,2,6,8,9,13,10,15,11,12,14,16/E:(13,14)/F:3,4,5,1,7,2,6,8,9,13,10,15,12,11,14,16/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;s6s7;s3s4;d1;d2;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;-1,-1.7321,0;1,0,0;-.5,-4.3301,0;1,-3.4641,0;-2.5,4.3301,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-1.5,-1.7321,0;1.25,-3.8971,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI24108_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24108_p0.sdf