CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194109 (107431)

Formula C₁₄H₁₄N₂O₅

MW 290.28

InChIKey RYVXDWPGHDPCHJ-JZEDVTDONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 1.6066

PSA 119.49

MR 74.0665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.14842

PM7_Total_Energy_ev -3758.1773

PM7_Electronic_Energy_ev -25650.39139

PM7_Dipole_Debye 4.40633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.473

PM7_COSMO_Area_square_ang 285.64

PM7_COSMO_Volue_cubic_ang 328.24

PM7_Electron_Affinity_ev 0.473

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.591242648816639

OPENEYE_Name (2~{S})-2-(1~{H}-indole-3-carbonylamino)pentanedioic acid

SMILES c1ccc2c(c1)c(c[nH]2)C(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1c[nH]c2c1cccc2

InChI 1/C14H14N2O5/c17-12(18)6-5-11(14(20)21)16-13(19)9-7-15-10-4-2-1-3-8(9)10/h1-4,7,11,15H,5-6H2,(H,16,19)(H,17,18)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C14H14N2O5/c17-12(18)6-5-11(14(20)21)16-13(19)9-7-15-10-4-2-1-3-8(9)10/h1-4,7,11,15H,5-6H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,12,5,6,7,8,14,10,9,11,15,16,18,20,17,19,21/E:(17,18)(20,21)/F:1,2,3,4,13,12,5,6,7,8,14,10,9,11,15,16,20,18,17,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s10;s12;s11s13;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;5.2168,-5.2758,0;5.2409,-2.1136,0;4.9078,-4.3247,0;4.5988,-3.3737,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;6.1949,-5.4838,0;5.4489,-1.1355,0;4.5476,-6.0189,0;5.9841,-2.7828,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0744,-3.2192,0;4.1233,-3.5282,0;3.8143,-2.5771,0;2.8483,1.7924,0;4.3155,-1.1,0;4.7021,-6.4945,0;6.4596,-2.6283,0;

Duplicates ChEBI194109

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.sdf

Formula	C₁₄H₁₄N₂O₅
MW	290.28
InChIKey	RYVXDWPGHDPCHJ-JZEDVTDONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	1.6066
PSA	119.49
MR	74.0665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.14842
PM7_Total_Energy_ev	-3758.1773
PM7_Electronic_Energy_ev	-25650.39139
PM7_Dipole_Debye	4.40633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.473
PM7_COSMO_Area_square_ang	285.64
PM7_COSMO_Volue_cubic_ang	328.24
PM7_Electron_Affinity_ev	0.473
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.591242648816639
OPENEYE_Name	(2~{S})-2-(1~{H}-indole-3-carbonylamino)pentanedioic acid
SMILES	c1ccc2c(c1)c(c[nH]2)C(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1c[nH]c2c1cccc2
InChI	1/C14H14N2O5/c17-12(18)6-5-11(14(20)21)16-13(19)9-7-15-10-4-2-1-3-8(9)10/h1-4,7,11,15H,5-6H2,(H,16,19)(H,17,18)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C14H14N2O5/c17-12(18)6-5-11(14(20)21)16-13(19)9-7-15-10-4-2-1-3-8(9)10/h1-4,7,11,15H,5-6H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,12,5,6,7,8,14,10,9,11,15,16,18,20,17,19,21/E:(17,18)(20,21)/F:1,2,3,4,13,12,5,6,7,8,14,10,9,11,15,16,20,18,17,21,19/rA:35cCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;s10;s12;s11s13;s5s8;s9s14;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s16;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;5.2168,-5.2758,0;5.2409,-2.1136,0;4.9078,-4.3247,0;4.5988,-3.3737,0;4.2899,-2.4226,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;6.1949,-5.4838,0;5.4489,-1.1355,0;4.5476,-6.0189,0;5.9841,-2.7828,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0744,-3.2192,0;4.1233,-3.5282,0;3.8143,-2.5771,0;2.8483,1.7924,0;4.3155,-1.1,0;4.7021,-6.4945,0;6.4596,-2.6283,0;
Duplicates	ChEBI194109
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194109.sdf