CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02758 (3028)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey GOLXRNDWAUTYKT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.1851

PSA 53.09

MR 54.6505

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.56023

PM7_Total_Energy_ev -2276.53643

PM7_Electronic_Energy_ev -12650.83716

PM7_Dipole_Debye 3.21979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 221.23

PM7_COSMO_Volue_cubic_ang 228.74

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.3309688815393868

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

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

Canonical_SMILES OC(=O)CCc1c[nH]c2c1cccc2

InChI 1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/f/h13H

InChI_3D 1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,10,11,5,7,6,8,9,12,13,14/E:(13,14)/F:1,2,3,4,10,11,5,7,6,8,9,12,14,13/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;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;3.6207,-3.1657,0;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;-.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;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;

Duplicates DB02758

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	GOLXRNDWAUTYKT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.1851
PSA	53.09
MR	54.6505
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.56023
PM7_Total_Energy_ev	-2276.53643
PM7_Electronic_Energy_ev	-12650.83716
PM7_Dipole_Debye	3.21979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	221.23
PM7_COSMO_Volue_cubic_ang	228.74
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.3309688815393868
OPENEYE_Name	3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1c[nH]c2c1cccc2
InChI	1/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)/f/h13H
InChI_3D	1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,10,11,5,7,6,8,9,12,13,14/E:(13,14)/F:1,2,3,4,10,11,5,7,6,8,9,12,14,13/rA:25nCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;d9;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;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;3.6207,-3.1657,0;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;-.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;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;
Duplicates	DB02758
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02758.sdf