CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184626_s0 (99328)

Formula C₁₃H₁₃NO₆

MW 279.25

InChIKey CLLCZMANKXGPAI-IDBSNNSONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP 0.9378

PSA 120.77

MR 67.5973

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.88381

PM7_Total_Energy_ev -3730.82299

PM7_Electronic_Energy_ev -25038.30621

PM7_Dipole_Debye 2.91256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.311

PM7_LUMO_Energy_ev -1

PM7_COSMO_Area_square_ang 263.59

PM7_COSMO_Volue_cubic_ang 314.4

PM7_Electron_Affinity_ev 1

PM7_Ionization_Energy_ev 10.311

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.6555

PM7_Electronigativity_ev 5.6555

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 3.4351498496402106

OPENEYE_Name (2~{S})-2-[(2-formylbenzoyl)amino]pentanedioic acid

SMILES c1ccc(c(c1)C=O)C(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES O=Cc1ccccc1C(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/f/h14,16,19H

InChI_3D 1S/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,11,7,5,6,13,9,8,10,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:1,2,3,4,12,11,7,5,6,13,9,8,10,14,15,19,17,16,20,18/rA:33cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s11;s10s12;s8s13;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;.134,6.5104,0;-1.866,4.5104,0;.134,5.5104,0;.134,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;-.7321,7.0104,0;-2.366,3.6444,0;1,7.0104,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.366,5.5104,0;.634,5.5104,0;.634,4.5104,0;.134,4.0104,0;-.866,5.0104,0;-1.299,3.2604,0;1,7.5104,0;-2.866,5.3764,0;

Duplicates ChEBI184626_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.sdf

Formula	C₁₃H₁₃NO₆
MW	279.25
InChIKey	CLLCZMANKXGPAI-IDBSNNSONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	0.9378
PSA	120.77
MR	67.5973
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.88381
PM7_Total_Energy_ev	-3730.82299
PM7_Electronic_Energy_ev	-25038.30621
PM7_Dipole_Debye	2.91256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.311
PM7_LUMO_Energy_ev	-1
PM7_COSMO_Area_square_ang	263.59
PM7_COSMO_Volue_cubic_ang	314.4
PM7_Electron_Affinity_ev	1
PM7_Ionization_Energy_ev	10.311
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.6555
PM7_Electronigativity_ev	5.6555
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	3.4351498496402106
OPENEYE_Name	(2~{S})-2-[(2-formylbenzoyl)amino]pentanedioic acid
SMILES	c1ccc(c(c1)C=O)C(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	O=Cc1ccccc1C(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/f/h14,16,19H
InChI_3D	1S/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,11,7,5,6,13,9,8,10,14,15,17,19,16,18,20/E:(16,17)(19,20)/F:1,2,3,4,12,11,7,5,6,13,9,8,10,14,15,19,17,16,20,18/rA:33cCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s11;s10s12;s8s13;d7;d8;d9;d10;s9;s10;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;.134,6.5104,0;-1.866,4.5104,0;.134,5.5104,0;.134,4.5104,0;-.866,4.5104,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;-.7321,7.0104,0;-2.366,3.6444,0;1,7.0104,0;-2.366,5.3764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-.366,5.5104,0;.634,5.5104,0;.634,4.5104,0;.134,4.0104,0;-.866,5.0104,0;-1.299,3.2604,0;1,7.5104,0;-2.866,5.3764,0;
Duplicates	ChEBI184626_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184626_s0.sdf