CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190884 (104767)

Formula C₁₅H₁₆N₂O₅

MW 304.3

InChIKey YRKLGWOHYXIKSF-KVDFDCKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 10

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 -0.21

logP 1.5355

PSA 119.49

MR 78.652

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.75178

PM7_Total_Energy_ev -3908.19386

PM7_Electronic_Energy_ev -27606.85825

PM7_Dipole_Debye 6.5358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 303.4

PM7_COSMO_Volue_cubic_ang 350.91

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 2.6065987238141104

OPENEYE_Name (2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]pentanedioic acid

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

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H

InChI_3D 1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,13,12,5,7,6,8,15,9,10,11,16,17,18,19,21,20,22/E:(19,20)(21,22)/F:1,2,3,4,14,13,12,5,7,6,8,15,9,10,11,16,17,18,21,19,22,20/rA:38cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;s13;s11s14;s5s8;s9s15;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s22;/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;3.3117,-2.2146,0;5.5258,-6.2269,0;5.5499,-3.0647,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;6.5039,-6.4349,0;5.7579,-2.0866,0;4.8566,-6.97,0;6.293,-3.7339,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.1233,-3.5282,0;2.8483,1.7924,0;4.6245,-2.051,0;5.0111,-7.4455,0;6.7686,-3.5794,0;

Duplicates ChEBI190884

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.sdf

Formula	C₁₅H₁₆N₂O₅
MW	304.3
InChIKey	YRKLGWOHYXIKSF-KVDFDCKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	10
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	-0.21
logP	1.5355
PSA	119.49
MR	78.652
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.75178
PM7_Total_Energy_ev	-3908.19386
PM7_Electronic_Energy_ev	-27606.85825
PM7_Dipole_Debye	6.5358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	303.4
PM7_COSMO_Volue_cubic_ang	350.91
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	2.6065987238141104
OPENEYE_Name	(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]pentanedioic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H
InChI_3D	1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,13,12,5,7,6,8,15,9,10,11,16,17,18,19,21,20,22/E:(19,20)(21,22)/F:1,2,3,4,14,13,12,5,7,6,8,15,9,10,11,16,17,18,21,19,22,20/rA:38cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;s7s9;s10;s13;s11s14;s5s8;s9s15;d9;d10;d11;s10;s11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;s22;/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;3.3117,-2.2146,0;5.5258,-6.2269,0;5.5499,-3.0647,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;6.5039,-6.4349,0;5.7579,-2.0866,0;4.8566,-6.97,0;6.293,-3.7339,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6923,-5.1213,0;4.7413,-5.4303,0;5.3834,-4.1703,0;4.4323,-4.4792,0;4.1233,-3.5282,0;2.8483,1.7924,0;4.6245,-2.051,0;5.0111,-7.4455,0;6.7686,-3.5794,0;
Duplicates	ChEBI190884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190884.sdf