CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40072_p0 (12852)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey QSHLMQDRPXXYEE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP 1.5282

PSA 99.34

MR 59.3809

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.55691

PM7_Total_Energy_ev -2771.38719

PM7_Electronic_Energy_ev -16841.10369

PM7_Dipole_Debye 3.94614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 234.03

PM7_COSMO_Volue_cubic_ang 258.59

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 2.2656637868094425

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxy-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)N

InChI 1/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,6,11,7,8,5,9,13,12,15,14,16/E:(15,16)/F:1,2,3,10,4,6,11,7,8,5,9,13,12,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;.8675,-1.4978,0;5.0059,-2.5748,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;1.3004,-1.748,0;5.4815,-2.4204,0;

Duplicates ChEBI40072_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	QSHLMQDRPXXYEE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	1.5282
PSA	99.34
MR	59.3809
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.55691
PM7_Total_Energy_ev	-2771.38719
PM7_Electronic_Energy_ev	-16841.10369
PM7_Dipole_Debye	3.94614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	234.03
PM7_COSMO_Volue_cubic_ang	258.59
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	2.2656637868094425
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)O)N)c(c1)O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)N
InChI	1/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,6,11,7,8,5,9,13,12,15,14,16/E:(15,16)/F:1,2,3,10,4,6,11,7,8,5,9,13,12,15,16,14/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s16;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;.8675,-1.4978,0;5.0059,-2.5748,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;1.3004,-1.748,0;5.4815,-2.4204,0;
Duplicates	ChEBI40072_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p0.sdf