CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15334_p7 (4891)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey CZCIKBSVHDNIDH-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 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

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 -0.85

logP 0.3568

PSA 69.7

MR 63.5169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.90335

PM7_Total_Energy_ev -2624.85495

PM7_Electronic_Energy_ev -16510.23779

PM7_Dipole_Debye 12.89459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 244.62

PM7_COSMO_Volue_cubic_ang 266.7

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.8763309037900875

OPENEYE_Name (2~{S})-3-(1~{H}-indol-3-yl)-2-(methylammonio)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)O)Cc1c[nH]c2c1cccc2

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

InChI_3D 1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/p+1/t11-/m0/s1

AuxInfo 1/1/N:10,1,2,3,4,11,5,7,6,8,12,9,14,13,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s10s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s13;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;2.3607,-2.5236,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates ChEBI15334_p7;ChEBI57283

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	CZCIKBSVHDNIDH-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	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
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	-0.85
logP	0.3568
PSA	69.7
MR	63.5169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.90335
PM7_Total_Energy_ev	-2624.85495
PM7_Electronic_Energy_ev	-16510.23779
PM7_Dipole_Debye	12.89459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	244.62
PM7_COSMO_Volue_cubic_ang	266.7
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.8763309037900875
OPENEYE_Name	(2~{S})-3-(1~{H}-indol-3-yl)-2-(methylammonio)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/f/h13H
InChI_3D	1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/p+1/t11-/m0/s1
AuxInfo	1/1/N:10,1,2,3,4,11,5,7,6,8,12,9,14,13,15,16/E:(15,16)/F:m/E:m/rA:30cCCCCCCCCCCCCNN+OO-HHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s10s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s13;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;2.3607,-2.5236,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	ChEBI15334_p7;ChEBI57283
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15334_p7.sdf