CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111841 (12930)

Formula C₂₅H₂₃NO₂

MW 369.46

InChIKey WZQIEDOAGLXZGR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 5.2576

PSA 42.23

MR 114.441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.15142

PM7_Total_Energy_ev -4157.65069

PM7_Electronic_Energy_ev -35917.22481

PM7_Dipole_Debye 3.13569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 373.83

PM7_COSMO_Volue_cubic_ang 467.93

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.119

PM7_Electronigativity_ev 4.119

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.1160091045148417

OPENEYE_Name 2-[1-methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]acetic acid

SMILES c1ccc(cc1)c2c(c3cc(ccc3n2C)CC(=O)O)CCc4ccccc4

Canonical_SMILES OC(=O)Cc1ccc2c(c1)c(CCc1ccccc1)c(n2C)c1ccccc1

InChI 1/C25H23NO2/c1-26-23-15-13-19(17-24(27)28)16-22(23)21(14-12-18-8-4-2-5-9-18)25(26)20-10-6-3-7-11-20/h2-11,13,15-16H,12,14,17H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H23NO2/c1-26-23-15-13-19(17-24(27)28)16-22(23)21(14-12-18-8-4-2-5-9-18)25(26)20-10-6-3-7-11-20/h2-11,13,15-16H,12,14,17H2,1H3,(H,27,28)

AuxInfo 1/1/N:22,2,1,5,6,3,4,9,10,7,8,24,11,25,12,13,23,16,17,15,18,14,19,21,20,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:22,2,1,5,6,3,4,9,10,7,8,24,11,25,12,13,23,16,17,15,18,14,19,21,20,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s14;s12d14;s15d18;;;s17s21;s16;s18s24;s19s20s22;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:6.2962,.5025,0;4.2419,-5.0777,0;5.7988,-.3651,0;5.7987,1.3699,0;3.2631,-4.8726,0;4.9132,-4.3366,0;4.7936,-.3651,0;4.7935,1.3699,0;2.9525,-3.9166,0;4.6026,-3.3805,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;3.6207,-3.1657,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-1.7306,-1.0025,0;3.0028,2.268,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;6.7962,.5025,0;4.3964,-5.5533,0;6.0494,-.7977,0;6.0493,1.8026,0;2.9291,-5.2447,0;5.4021,-4.4412,0;4.5449,-.7989,0;4.5447,1.8036,0;2.4631,-3.8141,0;4.9383,-3.01,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-2.1618,-2.2531,0;

Duplicates CHEMBL111841

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.sdf

Formula	C₂₅H₂₃NO₂
MW	369.46
InChIKey	WZQIEDOAGLXZGR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	5.2576
PSA	42.23
MR	114.441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.15142
PM7_Total_Energy_ev	-4157.65069
PM7_Electronic_Energy_ev	-35917.22481
PM7_Dipole_Debye	3.13569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	373.83
PM7_COSMO_Volue_cubic_ang	467.93
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.119
PM7_Electronigativity_ev	4.119
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.1160091045148417
OPENEYE_Name	2-[1-methyl-2-phenyl-3-(2-phenylethyl)indol-5-yl]acetic acid
SMILES	c1ccc(cc1)c2c(c3cc(ccc3n2C)CC(=O)O)CCc4ccccc4
Canonical_SMILES	OC(=O)Cc1ccc2c(c1)c(CCc1ccccc1)c(n2C)c1ccccc1
InChI	1/C25H23NO2/c1-26-23-15-13-19(17-24(27)28)16-22(23)21(14-12-18-8-4-2-5-9-18)25(26)20-10-6-3-7-11-20/h2-11,13,15-16H,12,14,17H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H23NO2/c1-26-23-15-13-19(17-24(27)28)16-22(23)21(14-12-18-8-4-2-5-9-18)25(26)20-10-6-3-7-11-20/h2-11,13,15-16H,12,14,17H2,1H3,(H,27,28)
AuxInfo	1/1/N:22,2,1,5,6,3,4,9,10,7,8,24,11,25,12,13,23,16,17,15,18,14,19,21,20,26,27,28/E:(4,5)(6,7)(8,9)(10,11)(27,28)/F:22,2,1,5,6,3,4,9,10,7,8,24,11,25,12,13,23,16,17,15,18,14,19,21,20,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;s13;d7s8;d9s10;s11d13;s14;s12d14;s15d18;;;s17s21;s16;s18s24;s19s20s22;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:6.2962,.5025,0;4.2419,-5.0777,0;5.7988,-.3651,0;5.7987,1.3699,0;3.2631,-4.8726,0;4.9132,-4.3366,0;4.7936,-.3651,0;4.7935,1.3699,0;2.9525,-3.9166,0;4.6026,-3.3805,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;3.6207,-3.1657,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-1.7306,-1.0025,0;3.0028,2.268,0;-.8653,-.5013,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,1.3169,0;-2.5974,-.5038,0;-1.7292,-2.0025,0;6.7962,.5025,0;4.3964,-5.5533,0;6.0494,-.7977,0;6.0493,1.8026,0;2.9291,-5.2447,0;5.4021,-4.4412,0;4.5449,-.7989,0;4.5447,1.8036,0;2.4631,-3.8141,0;4.9383,-3.01,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-2.1618,-2.2531,0;
Duplicates	CHEMBL111841
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111841.sdf