CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38156_p0 (12267)

Formula C₈H₁₅NO₆

MW 221.21

InChIKey YVTYLIZWVFUUMH-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.88

logP -1.3619

PSA 127.09

MR 49.2389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.22955

PM7_Total_Energy_ev -3143.50156

PM7_Electronic_Energy_ev -17625.65213

PM7_Dipole_Debye 2.64155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev 0.456

PM7_COSMO_Area_square_ang 248.07

PM7_COSMO_Volue_cubic_ang 260.18

PM7_Electron_Affinity_ev -0.456

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 10.195

PM7_Global_Hardness_ev 5.0975

PM7_Global_Softness_ev 0.196174595389897

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.274375

PM7_Electrophilicity_ev 2.1131458803334966

OPENEYE_Name (2~{S})-4-[[(1~{S})-1-carboxy-3-hydroxy-propyl]amino]-2-hydroxy-butanoic acid

SMILES C(=O)(C(CCO)NCCC(C(=O)O)O)O

Canonical_SMILES OCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O

InChI 1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,2,9,14,15,10,12,11,13/E:(12,13)(14,15)/F:3,4,5,6,7,8,1,2,9,14,15,12,10,13,11/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s2s3;s5s7;d1;d2;s1;s2;s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;.366,-5.366,0;.366,-3.366,0;-1.366,-.366,0;.366,-2.366,0;-2.2321,.134,0;-.5,-.866,0;.366,-4.366,0;.366,-1.366,0;1,0,0;-.5,-5.866,0;-.5,.866,0;1.2321,-5.866,0;-3.0981,.634,0;-.634,-4.366,0;.866,-3.366,0;-.134,-3.366,0;-1.116,.067,0;-1.616,-.799,0;-.134,-2.366,0;.866,-2.366,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;.866,-4.366,0;.799,-1.116,0;-.25,1.299,0;1.2321,-6.366,0;-3.5311,.384,0;-.884,-4.799,0;

Duplicates ChEBI38156_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.sdf

Formula	C₈H₁₅NO₆
MW	221.21
InChIKey	YVTYLIZWVFUUMH-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.88
logP	-1.3619
PSA	127.09
MR	49.2389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.22955
PM7_Total_Energy_ev	-3143.50156
PM7_Electronic_Energy_ev	-17625.65213
PM7_Dipole_Debye	2.64155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	0.456
PM7_COSMO_Area_square_ang	248.07
PM7_COSMO_Volue_cubic_ang	260.18
PM7_Electron_Affinity_ev	-0.456
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	10.195
PM7_Global_Hardness_ev	5.0975
PM7_Global_Softness_ev	0.196174595389897
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.274375
PM7_Electrophilicity_ev	2.1131458803334966
OPENEYE_Name	(2~{S})-4-[[(1~{S})-1-carboxy-3-hydroxy-propyl]amino]-2-hydroxy-butanoic acid
SMILES	C(=O)(C(CCO)NCCC(C(=O)O)O)O
Canonical_SMILES	OCC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O
InChI	1/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,2,9,14,15,10,12,11,13/E:(12,13)(14,15)/F:3,4,5,6,7,8,1,2,9,14,15,12,10,13,11/rA:30cCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s2s3;s5s7;d1;d2;s1;s2;s6;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s13;s14;s15;/rC:;.366,-5.366,0;.366,-3.366,0;-1.366,-.366,0;.366,-2.366,0;-2.2321,.134,0;-.5,-.866,0;.366,-4.366,0;.366,-1.366,0;1,0,0;-.5,-5.866,0;-.5,.866,0;1.2321,-5.866,0;-3.0981,.634,0;-.634,-4.366,0;.866,-3.366,0;-.134,-3.366,0;-1.116,.067,0;-1.616,-.799,0;-.134,-2.366,0;.866,-2.366,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;.866,-4.366,0;.799,-1.116,0;-.25,1.299,0;1.2321,-6.366,0;-3.5311,.384,0;-.884,-4.799,0;
Duplicates	ChEBI38156_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38156_p0.sdf