CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181197_p0 (96840)

Formula C₁₂H₁₄N₂O₂

MW 218.25

InChIKey DUVVFMLAHWNDJD-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 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP 2.2127

PSA 79.11

MR 62.1649

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.8616

PM7_Total_Energy_ev -2625.99777

PM7_Electronic_Energy_ev -16900.484

PM7_Dipole_Debye 2.76101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 234.41

PM7_COSMO_Volue_cubic_ang 268.99

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.2845

PM7_Electronigativity_ev 4.2845

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.2151490587667433

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

SMILES c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N

Canonical_SMILES N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)O

InChI 1/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/f/h15H

InChI_3D 1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,11,5,7,12,6,8,9,14,13,15,16/E:(15,16)/F:1,2,3,4,10,11,5,7,12,6,8,9,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10s11;s5s8;s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;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;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.9078,-4.3247,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;3.415,-5.3354,0;

Duplicates ChEBI181197_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.sdf

Formula	C₁₂H₁₄N₂O₂
MW	218.25
InChIKey	DUVVFMLAHWNDJD-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	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	2.2127
PSA	79.11
MR	62.1649
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.8616
PM7_Total_Energy_ev	-2625.99777
PM7_Electronic_Energy_ev	-16900.484
PM7_Dipole_Debye	2.76101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	234.41
PM7_COSMO_Volue_cubic_ang	268.99
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.2845
PM7_Electronigativity_ev	4.2845
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.2151490587667433
OPENEYE_Name	(3~{S})-3-amino-4-(1~{H}-indol-3-yl)butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N
Canonical_SMILES	N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)O
InChI	1/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/f/h15H
InChI_3D	1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,11,5,7,12,6,8,9,14,13,15,16/E:(15,16)/F:1,2,3,4,10,11,5,7,12,6,8,9,14,13,16,15/rA:30cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10s11;s5s8;s12;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s13;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;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.9078,-4.3247,0;3.2605,-4.8599,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;3.415,-5.3354,0;
Duplicates	ChEBI181197_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181197_p0.sdf