CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192802_p0 (106332)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey ZADWXFSZEAPBJS-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP 1.833

PSA 68.25

MR 62.2592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.37412

PM7_Total_Energy_ev -2625.70658

PM7_Electronic_Energy_ev -16660.38115

PM7_Dipole_Debye 4.98788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 243.09

PM7_COSMO_Volue_cubic_ang 271.96

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.1803400632449526

OPENEYE_Name (2~{S})-2-amino-3-(1-methylindol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(cn2C)CC(C(=O)O)N

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

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/h15H

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)/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:10,1,2,3,4,11,5,7,6,12,8,9,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/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;s16;/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;3.6207,-3.1657,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;

Duplicates ChEBI192802_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	ZADWXFSZEAPBJS-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	1.833
PSA	68.25
MR	62.2592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.37412
PM7_Total_Energy_ev	-2625.70658
PM7_Electronic_Energy_ev	-16660.38115
PM7_Dipole_Debye	4.98788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	243.09
PM7_COSMO_Volue_cubic_ang	271.96
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.1803400632449526
OPENEYE_Name	(2~{S})-2-amino-3-(1-methylindol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(cn2C)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cn(c2c1cccc2)C)N
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/h15H
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)/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:10,1,2,3,4,11,5,7,6,12,8,9,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/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;s16;/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;3.6207,-3.1657,0;3.0028,2.268,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.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;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.7533,-3.8492,0;
Duplicates	ChEBI192802_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192802_p0.sdf