CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103580 (3687)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey AOOOAFRVIKPTRE-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.4793

PSA 65.98

MR 86.8645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.34505

PM7_Total_Energy_ev -3417.20428

PM7_Electronic_Energy_ev -24586.97679

PM7_Dipole_Debye 4.29207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 324.12

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.221

PM7_Global_Hardness_ev 4.1105

PM7_Global_Softness_ev 0.24327940639824838

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -1.027625

PM7_Electrophilicity_ev 2.3394490025544337

OPENEYE_Name 3-[2-methyl-3-(4-pyridylmethyl)-1~{H}-indol-5-yl]propanoic acid

SMILES c1cc2c(cc1CCC(=O)O)c(c([nH]2)C)Cc3ccncc3

Canonical_SMILES OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)c([nH]2)C

InChI 1/C18H18N2O2/c1-12-15(10-14-6-8-19-9-7-14)16-11-13(3-5-18(21)22)2-4-17(16)20-12/h2,4,6-9,11,20H,3,5,10H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H18N2O2/c1-12-15(10-14-6-8-19-9-7-14)16-11-13(3-5-18(21)22)2-4-17(16)20-12/h2,4,6-9,11,20H,3,5,10H2,1H3,(H,21,22)

AuxInfo 1/1/N:15,1,17,2,18,3,4,6,7,16,5,13,9,10,11,8,12,14,19,20,21,22/E:(6,7)(8,9)(21,22)/F:15,1,17,2,18,3,4,6,7,16,5,13,9,10,11,8,12,14,19,20,22,21/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s1d5;s3d4;s8;s2d8;d11;;s13;s10s11;s9;s14s17;s6d7;s12s13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:0,1.0058,0;.868,1.5138,0;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;1.736,-.0012,0;;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-2.5959,-1.5038,0;4.2858,.5024,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.9329,-4.1267,0;2.6938,1.3169,0;-3.4627,-1.005,0;-2.5945,-2.5038,0;-.4337,1.2545,0;.868,2.0138,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;2.8483,1.7924,0;-3.0271,-2.7544,0;

Duplicates CHEMBL103580

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	AOOOAFRVIKPTRE-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.4793
PSA	65.98
MR	86.8645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.34505
PM7_Total_Energy_ev	-3417.20428
PM7_Electronic_Energy_ev	-24586.97679
PM7_Dipole_Debye	4.29207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	324.12
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.221
PM7_Global_Hardness_ev	4.1105
PM7_Global_Softness_ev	0.24327940639824838
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-1.027625
PM7_Electrophilicity_ev	2.3394490025544337
OPENEYE_Name	3-[2-methyl-3-(4-pyridylmethyl)-1~{H}-indol-5-yl]propanoic acid
SMILES	c1cc2c(cc1CCC(=O)O)c(c([nH]2)C)Cc3ccncc3
Canonical_SMILES	OC(=O)CCc1ccc2c(c1)c(Cc1ccncc1)c([nH]2)C
InChI	1/C18H18N2O2/c1-12-15(10-14-6-8-19-9-7-14)16-11-13(3-5-18(21)22)2-4-17(16)20-12/h2,4,6-9,11,20H,3,5,10H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H18N2O2/c1-12-15(10-14-6-8-19-9-7-14)16-11-13(3-5-18(21)22)2-4-17(16)20-12/h2,4,6-9,11,20H,3,5,10H2,1H3,(H,21,22)
AuxInfo	1/1/N:15,1,17,2,18,3,4,6,7,16,5,13,9,10,11,8,12,14,19,20,21,22/E:(6,7)(8,9)(21,22)/F:15,1,17,2,18,3,4,6,7,16,5,13,9,10,11,8,12,14,19,20,22,21/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s1d5;s3d4;s8;s2d8;d11;;s13;s10s11;s9;s14s17;s6d7;s12s13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;s22;/rC:0,1.0058,0;.868,1.5138,0;4.2905,-2.4198,0;2.6404,-2.9558,0;.868,-.4978,0;4.6011,-3.3758,0;2.951,-3.9119,0;1.736,-.0012,0;;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-2.5959,-1.5038,0;4.2858,.5024,0;3.0028,-1.2636,0;-.8653,-.5013,0;-1.7306,-1.0025,0;3.9329,-4.1267,0;2.6938,1.3169,0;-3.4627,-1.005,0;-2.5945,-2.5038,0;-.4337,1.2545,0;.868,2.0138,0;4.6246,-2.0477,0;2.1515,-2.8511,0;.8677,-.9978,0;5.0905,-3.4783,0;2.6153,-4.2824,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;2.8483,1.7924,0;-3.0271,-2.7544,0;
Duplicates	CHEMBL103580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103580.sdf