CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07952 (7462)

Formula C₁₂H₁₂N₂O₃

MW 232.24

InChIKey YDXXLJMIHMIOIF-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.3021

PSA 82.19

MR 62.4592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.42683

PM7_Total_Energy_ev -2894.44155

PM7_Electronic_Energy_ev -17760.79342

PM7_Dipole_Debye 2.12818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.431

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 249.69

PM7_COSMO_Volue_cubic_ang 273.6

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.431

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.1816289896808256

OPENEYE_Name 2-[[2-(1~{H}-indol-3-yl)acetyl]amino]acetic acid

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

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)NCC(=O)O

InChI 1/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

AuxInfo 1/1/N:1,2,3,4,11,5,12,7,6,8,9,10,13,14,15,16,17/E:(16,17)/F:1,2,3,4,11,5,12,7,6,8,9,10,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;s10;s5s8;s9s12;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s17;/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;3.3117,-2.2146,0;4.9078,-4.3247,0;3.0028,-1.2636,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.2387,-5.0679,0;5.886,-4.5327,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1233,-3.5282,0;5.0744,-3.2192,0;2.8483,1.7924,0;4.6245,-2.051,0;6.0404,-5.0082,0;

Duplicates DB07952

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.sdf

Formula	C₁₂H₁₂N₂O₃
MW	232.24
InChIKey	YDXXLJMIHMIOIF-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.3021
PSA	82.19
MR	62.4592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.42683
PM7_Total_Energy_ev	-2894.44155
PM7_Electronic_Energy_ev	-17760.79342
PM7_Dipole_Debye	2.12818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.431
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	249.69
PM7_COSMO_Volue_cubic_ang	273.6
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.431
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.1816289896808256
OPENEYE_Name	2-[[2-(1~{H}-indol-3-yl)acetyl]amino]acetic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NCC(=O)O
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)NCC(=O)O
InChI	1/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
AuxInfo	1/1/N:1,2,3,4,11,5,12,7,6,8,9,10,13,14,15,16,17/E:(16,17)/F:1,2,3,4,11,5,12,7,6,8,9,10,13,14,15,17,16/rA:29nCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;s10;s5s8;s9s12;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s17;/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;3.3117,-2.2146,0;4.9078,-4.3247,0;3.0028,-1.2636,0;4.5988,-3.3737,0;2.6938,1.3169,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.2387,-5.0679,0;5.886,-4.5327,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1233,-3.5282,0;5.0744,-3.2192,0;2.8483,1.7924,0;4.6245,-2.051,0;6.0404,-5.0082,0;
Duplicates	DB07952
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07952.sdf