CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192802_p7 (106333)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey ZADWXFSZEAPBJS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 0.4159

PSA 69.87

MR 63.5169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.34091

PM7_Total_Energy_ev -2624.90678

PM7_Electronic_Energy_ev -16422.5047

PM7_Dipole_Debye 13.26555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 244.89

PM7_COSMO_Volue_cubic_ang 269.94

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.7333949884301547

OPENEYE_Name (2~{S})-2-azaniumyl-3-(1-methylindol-3-yl)propanoate

SMILES c1ccc2c(c1)c(cn2C)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1cn(c2c1cccc2)C)[NH3+]

InChI 1/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/f/h13H

InChI_3D 1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/p+1/t10-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,11,5,7,6,12,8,9,14,13,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8s10;s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s14;s14;s14;/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;2.5924,-3.2369,0;3.0028,2.268,0;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;2.3844,-4.2151,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;

Duplicates ChEBI192802_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	ZADWXFSZEAPBJS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	0.4159
PSA	69.87
MR	63.5169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.34091
PM7_Total_Energy_ev	-2624.90678
PM7_Electronic_Energy_ev	-16422.5047
PM7_Dipole_Debye	13.26555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	244.89
PM7_COSMO_Volue_cubic_ang	269.94
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.7333949884301547
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(1-methylindol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(cn2C)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1cn(c2c1cccc2)C)[NH3+]
InChI	1/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/f/h13H
InChI_3D	1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/p+1/t10-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,11,5,7,6,12,8,9,14,13,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8s10;s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s14;s14;s14;/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;2.5924,-3.2369,0;3.0028,2.268,0;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;2.3844,-4.2151,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.71,-1.8224,0;2.759,-2.1314,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;4.0069,-4.3546,0;
Duplicates	ChEBI192802_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p7.sdf