CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40072_p7 (12853)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey QSHLMQDRPXXYEE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.1111

PSA 100.96

MR 60.6386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.63853

PM7_Total_Energy_ev -2770.63454

PM7_Electronic_Energy_ev -16869.42444

PM7_Dipole_Debye 13.52961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 231.03

PM7_COSMO_Volue_cubic_ang 251.1

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 3.000476822626563

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-hydroxy-1~{H}-indol-3-yl)propanoate

SMILES c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)[NH3+]

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/h12H

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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/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;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;.8675,-1.4978,0;2.3844,-4.2151,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;.4343,-1.7476,0;4.0069,-4.3546,0;

Duplicates ChEBI40072_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	QSHLMQDRPXXYEE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.1111
PSA	100.96
MR	60.6386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.63853
PM7_Total_Energy_ev	-2770.63454
PM7_Electronic_Energy_ev	-16869.42444
PM7_Dipole_Debye	13.52961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	231.03
PM7_COSMO_Volue_cubic_ang	251.1
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	3.000476822626563
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-hydroxy-1~{H}-indol-3-yl)propanoate
SMILES	c1cc2c(c(c[nH]2)CC(C(=O)[O-])[NH3+])c(c1)O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1c(O)ccc2)[NH3+]
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/h12H
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)/p+1/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:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/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;2.5924,-3.2369,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8524,-3.879,0;1.8493,-2.5678,0;.8675,-1.4978,0;2.3844,-4.2151,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;2.8483,1.7924,0;4.328,-3.7245,0;3.3769,-4.0335,0;.4343,-1.7476,0;4.0069,-4.3546,0;
Duplicates	ChEBI40072_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040000-0000040249/ChEBI40072_p7.sdf