CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17530_p0 (6443)

Formula C₁₀H₁₃NO₅

MW 227.22

InChIKey MIEILDYWGANZNH-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.32

logP 0.0466

PSA 120.85

MR 54.2748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.2493

PM7_Total_Energy_ev -3066.23956

PM7_Electronic_Energy_ev -18836.24369

PM7_Dipole_Debye 3.06847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 226.36

PM7_COSMO_Volue_cubic_ang 258.17

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 10.164

PM7_Global_Hardness_ev 5.082

PM7_Global_Softness_ev 0.19677292404565133

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.2705

PM7_Electrophilicity_ev 2.674714285714286

OPENEYE_Name 1-[(2~{S})-2-amino-2-carboxy-ethyl]-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid

SMILES C1=CC(C=CC1O)(C(=O)O)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](C[C@@]1(C=C[C@@H](C=C1)O)C(=O)O)N

InChI 1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6-,7-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,7,10,6,5,8,11,16,13,15,12,14/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,9,7,10,6,5,8,11,16,15,13,14,12/E:(1,2)(3,4)/rA:29cCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3s4s5;s8;s6s9;s10;d5;d6;s5;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s14;s15;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.34,2.6473,0;5.4267,.3468,0;;1.735,1.0052,0;3.4578,.6979,0;4.4423,.5223,0;4.2667,-.4621,0;3.3255,2.8171,0;5.7669,-.5936,0;1.7002,3.4159,0;6.071,1.1115,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.5456,1.1902,0;3.37,.2057,0;4.5301,1.0146,0;4.6491,-.7843,0;3.7965,-.6322,0;1.8731,3.885,0;6.5633,1.0237,0;-.8324,-1.0281,0;

Duplicates ChEBI17530_p0;ChEBI21239_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.sdf

Formula	C₁₀H₁₃NO₅
MW	227.22
InChIKey	MIEILDYWGANZNH-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.32
logP	0.0466
PSA	120.85
MR	54.2748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.2493
PM7_Total_Energy_ev	-3066.23956
PM7_Electronic_Energy_ev	-18836.24369
PM7_Dipole_Debye	3.06847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	226.36
PM7_COSMO_Volue_cubic_ang	258.17
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	10.164
PM7_Global_Hardness_ev	5.082
PM7_Global_Softness_ev	0.19677292404565133
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.2705
PM7_Electrophilicity_ev	2.674714285714286
OPENEYE_Name	1-[(2~{S})-2-amino-2-carboxy-ethyl]-4-hydroxy-cyclohexa-2,5-diene-1-carboxylic acid
SMILES	C1=CC(C=CC1O)(C(=O)O)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](C[C@@]1(C=C[C@@H](C=C1)O)C(=O)O)N
InChI	1/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/t6-,7-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,7,10,6,5,8,11,16,13,15,12,14/E:(1,2)(3,4)(13,14)(15,16)/F:1,2,3,4,9,7,10,6,5,8,11,16,15,13,14,12/E:(1,2)(3,4)/rA:29cCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3s4s5;s8;s6s9;s10;d5;d6;s5;s6;s7;s1;s2;s3;s4;s7;s9;s9;s10;s11;s11;s14;s15;s16;/rC:.8675,-.4975,0;0,1.0052,0;1.735,0,0;.8675,1.5129,0;2.34,2.6473,0;5.4267,.3468,0;;1.735,1.0052,0;3.4578,.6979,0;4.4423,.5223,0;4.2667,-.4621,0;3.3255,2.8171,0;5.7669,-.5936,0;1.7002,3.4159,0;6.071,1.1115,0;-.3402,-.9404,0;.8675,-.9975,0;-.4337,1.2539,0;2.1676,-.2506,0;.8675,2.0129,0;-.4925,.0863,0;3.5456,1.1902,0;3.37,.2057,0;4.5301,1.0146,0;4.6491,-.7843,0;3.7965,-.6322,0;1.8731,3.885,0;6.5633,1.0237,0;-.8324,-1.0281,0;
Duplicates	ChEBI17530_p0;ChEBI21239_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17530_p0.sdf