CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16948 (6026)

Formula C₈H₁₅NO₇

MW 237.21

InChIKey LZKNVSNNPRQZJB-PCKWUPPTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.24

logP -2.9584

PSA 147.32

MR 49.9907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.45999

PM7_Total_Energy_ev -3439.43338

PM7_Electronic_Energy_ev -20629.47711

PM7_Dipole_Debye 2.31071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.271

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 244.49

PM7_COSMO_Volue_cubic_ang 270.69

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 10.271

PM7_Energy_Gap_ev 10.617

PM7_Global_Hardness_ev 5.3085

PM7_Global_Softness_ev 0.18837713101629464

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.327125

PM7_Electrophilicity_ev 2.319525878308373

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrahydroxy-hexanoic acid

SMILES C(=O)(C)NC(C(=O)O)C(C(C(CO)O)O)O

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

InChI 1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/f/h9,15H

InChI_3D 1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:3,4,1,6,5,8,7,2,9,13,10,14,16,15,11,12/E:(15,16)/F:3,4,1,6,5,8,7,2,9,13,10,14,16,15,12,11/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6s7;s1s5;d1;d2;s2;s4;s6;s7;s8;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;-.866,2.2321,0;-.5,-.866,0;2,5.1962,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;2.5,6.0622,0;2.366,3.8301,0;1.366,2.0981,0;.134,3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;1.067,4.5801,0;.067,2.8481,0;1.433,3.2141,0;-1,.866,0;-2.1651,1.9821,0;2.25,6.4952,0;2.799,4.0801,0;1.366,1.5981,0;.134,4.4641,0;

Duplicates ChEBI16948;ChEBI38440

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.sdf

Formula	C₈H₁₅NO₇
MW	237.21
InChIKey	LZKNVSNNPRQZJB-PCKWUPPTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.24
logP	-2.9584
PSA	147.32
MR	49.9907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.45999
PM7_Total_Energy_ev	-3439.43338
PM7_Electronic_Energy_ev	-20629.47711
PM7_Dipole_Debye	2.31071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.271
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	244.49
PM7_COSMO_Volue_cubic_ang	270.69
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	10.271
PM7_Energy_Gap_ev	10.617
PM7_Global_Hardness_ev	5.3085
PM7_Global_Softness_ev	0.18837713101629464
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.327125
PM7_Electrophilicity_ev	2.319525878308373
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-acetamido-3,4,5,6-tetrahydroxy-hexanoic acid
SMILES	C(=O)(C)NC(C(=O)O)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)NC(=O)C)O)O)O
InChI	1/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/f/h9,15H
InChI_3D	1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:3,4,1,6,5,8,7,2,9,13,10,14,16,15,11,12/E:(15,16)/F:3,4,1,6,5,8,7,2,9,13,10,14,16,15,12,11/rA:31cCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6s7;s1s5;d1;d2;s2;s4;s6;s7;s8;s3;s3;s3;s4;s4;s5;s6;s7;s8;s9;s12;s13;s14;s15;s16;/rC:;-.866,2.2321,0;-.5,-.866,0;2,5.1962,0;0,1.7321,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-1.7321,1.7321,0;2.5,6.0622,0;2.366,3.8301,0;1.366,2.0981,0;.134,3.9641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.567,5.4462,0;2.433,4.9462,0;.433,1.4821,0;1.067,4.5801,0;.067,2.8481,0;1.433,3.2141,0;-1,.866,0;-2.1651,1.9821,0;2.25,6.4952,0;2.799,4.0801,0;1.366,1.5981,0;.134,4.4641,0;
Duplicates	ChEBI16948;ChEBI38440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16948.sdf