CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16734 (5855)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey DZTHIGRZJZPRDV-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.6906

PSA 82.19

MR 67.2662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.24795

PM7_Total_Energy_ev -3044.46737

PM7_Electronic_Energy_ev -20002.93098

PM7_Dipole_Debye 5.0912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev -0.188

PM7_COSMO_Area_square_ang 260.61

PM7_COSMO_Volue_cubic_ang 293.93

PM7_Electron_Affinity_ev 0.188

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.275740940724742

OPENEYE_Name (2~{R})-2-acetamido-3-(1~{H}-indol-3-yl)propanoic acid

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

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

InChI 1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,12,5,9,7,6,8,13,10,14,15,16,17,18/E:(17,18)/F:11,1,2,3,4,12,5,9,7,6,8,13,10,14,15,16,18,17/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s7;s10s12;s5s8;s9s13;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;s15;s18;/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;4.5988,-3.3737,0;2.3607,-2.5236,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.1527,-3.5018,0;1.6176,-1.8544,0;-.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;5.0623,-4.8003,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;1.142,-2.0089,0;

Duplicates ChEBI16734;ChEBI74640

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	DZTHIGRZJZPRDV-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.6906
PSA	82.19
MR	67.2662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.24795
PM7_Total_Energy_ev	-3044.46737
PM7_Electronic_Energy_ev	-20002.93098
PM7_Dipole_Debye	5.0912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	-0.188
PM7_COSMO_Area_square_ang	260.61
PM7_COSMO_Volue_cubic_ang	293.93
PM7_Electron_Affinity_ev	0.188
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.275740940724742
OPENEYE_Name	(2~{R})-2-acetamido-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,12,5,9,7,6,8,13,10,14,15,16,17,18/E:(17,18)/F:11,1,2,3,4,12,5,9,7,6,8,13,10,14,15,16,18,17/rA:32cCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s9;s7;s10s12;s5s8;s9s13;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;s15;s18;/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;4.5988,-3.3737,0;2.3607,-2.5236,0;4.9078,-4.3247,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.268,-2.6306,0;2.1527,-3.5018,0;1.6176,-1.8544,0;-.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;5.0623,-4.8003,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;1.142,-2.0089,0;
Duplicates	ChEBI16734;ChEBI74640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16734.sdf