CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07723 (7197)

Formula C₁₂H₁₃NO₃

MW 219.24

InChIKey ZLSZCJIWILJKMR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.1937

PSA 62.32

MR 61.1425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.18051

PM7_Total_Energy_ev -2721.39453

PM7_Electronic_Energy_ev -16097.05765

PM7_Dipole_Debye 2.33961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 250.4

PM7_COSMO_Volue_cubic_ang 262.86

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 2.330313111001114

OPENEYE_Name 3-(5-methoxy-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc(cc2c1[nH]cc2CCC(=O)O)OC

Canonical_SMILES COc1ccc2c(c1)c(CCC(=O)O)c[nH]2

InChI 1/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)

AuxInfo 1/1/N:10,11,2,1,12,3,4,6,8,5,7,9,13,14,15,16/E:(14,15)/F:10,11,2,1,12,3,4,6,8,5,7,9,13,15,14,16/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s9s11;s4s7;d9;s9;s8s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;

Duplicates DB07723

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.sdf

Formula	C₁₂H₁₃NO₃
MW	219.24
InChIKey	ZLSZCJIWILJKMR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.1937
PSA	62.32
MR	61.1425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.18051
PM7_Total_Energy_ev	-2721.39453
PM7_Electronic_Energy_ev	-16097.05765
PM7_Dipole_Debye	2.33961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	250.4
PM7_COSMO_Volue_cubic_ang	262.86
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	2.330313111001114
OPENEYE_Name	3-(5-methoxy-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc(cc2c1[nH]cc2CCC(=O)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCC(=O)O)c[nH]2
InChI	1/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
AuxInfo	1/1/N:10,11,2,1,12,3,4,6,8,5,7,9,13,14,15,16/E:(14,15)/F:10,11,2,1,12,3,4,6,8,5,7,9,13,15,14,16/rA:29nCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;s6;s9s11;s4s7;d9;s9;s8s10;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.6207,-3.1657,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.9515,-3.9088,0;4.5988,-3.3737,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;
Duplicates	DB07723
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07723.sdf