CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16216_s0_p0_t0 (5472)

Formula C₈H₁₁NO₆

MW 217.18

InChIKey BHXUWJPOOLFBAP-CDHHYDOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.25

logP -0.825

PSA 123.93

MR 47.8031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.85097

PM7_Total_Energy_ev -3090.13279

PM7_Electronic_Energy_ev -17046.65936

PM7_Dipole_Debye 4.91219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 231.56

PM7_COSMO_Volue_cubic_ang 243.09

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.9043054643912045

OPENEYE_Name (2~{E},3~{R})-2-(acetamidomethylene)-3-(hydroxymethyl)butanedioic acid

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

Canonical_SMILES OC[C@@H](/C(=CNC(=O)C)/C(=O)O)C(=O)O

InChI 1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/f/h9,12,14H

InChI_3D 1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b5-2+/t6-/m0/s1

AuxInfo 1/1/N:6,1,7,4,2,8,3,5,9,15,11,10,13,12,14/E:(12,13)(14,15)/F:6,1,7,4,2,8,3,5,9,15,11,13,10,14,12/rA:26cCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:w1;s2;;;s4;;s2s5s7;s1s4;d3;d4;d5;s3;s5;s7;s1;s6;s6;s6;s7;s7;s8;s9;s13;s14;s15;/rC:;-.5,-.866,0;-1.5,-.866,0;0,1.7321,0;.5,-2.5981,0;1,1.7321,0;-.866,-2.2321,0;0,-1.7321,0;-.5,.866,0;-2,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;-2,0,0;0,-3.4641,0;-1.7321,-2.7321,0;.5,0,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;-1,.866,0;-2.5,0,0;.25,-3.8971,0;-1.7321,-3.2321,0;

Duplicates ChEBI16216_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.sdf

Formula	C₈H₁₁NO₆
MW	217.18
InChIKey	BHXUWJPOOLFBAP-CDHHYDOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.25
logP	-0.825
PSA	123.93
MR	47.8031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.85097
PM7_Total_Energy_ev	-3090.13279
PM7_Electronic_Energy_ev	-17046.65936
PM7_Dipole_Debye	4.91219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	231.56
PM7_COSMO_Volue_cubic_ang	243.09
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.9043054643912045
OPENEYE_Name	(2~{E},3~{R})-2-(acetamidomethylene)-3-(hydroxymethyl)butanedioic acid
SMILES	C(=C(C(=O)O)C(C(=O)O)CO)NC(=O)C
Canonical_SMILES	OC[C@@H](/C(=CNC(=O)C)/C(=O)O)C(=O)O
InChI	1/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/f/h9,12,14H
InChI_3D	1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b5-2+/t6-/m0/s1
AuxInfo	1/1/N:6,1,7,4,2,8,3,5,9,15,11,10,13,12,14/E:(12,13)(14,15)/F:6,1,7,4,2,8,3,5,9,15,11,13,10,14,12/rA:26cCCCCCCCCNOOOOOOHHHHHHHHHHH/rB:w1;s2;;;s4;;s2s5s7;s1s4;d3;d4;d5;s3;s5;s7;s1;s6;s6;s6;s7;s7;s8;s9;s13;s14;s15;/rC:;-.5,-.866,0;-1.5,-.866,0;0,1.7321,0;.5,-2.5981,0;1,1.7321,0;-.866,-2.2321,0;0,-1.7321,0;-.5,.866,0;-2,-1.7321,0;-.5,2.5981,0;1.5,-2.5981,0;-2,0,0;0,-3.4641,0;-1.7321,-2.7321,0;.5,0,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;-1,.866,0;-2.5,0,0;.25,-3.8971,0;-1.7321,-3.2321,0;
Duplicates	ChEBI16216_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16216_s0_p0_t0.sdf