CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107383 (7880)

Formula C₂₂H₁₇NO₃

MW 343.38

InChIKey OGRNQSOOCDQSLQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.4185

PSA 59.3

MR 102.125

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.0943

PM7_Total_Energy_ev -4002.96346

PM7_Electronic_Energy_ev -31511.63236

PM7_Dipole_Debye 4.4586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 347.22

PM7_COSMO_Volue_cubic_ang 409.75

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.839447939193487

OPENEYE_Name 2-[2-methyl-3-(naphthalene-1-carbonyl)indol-1-yl]acetic acid

SMILES c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CC(=O)O

Canonical_SMILES OC(=O)Cn1c(C)c(c2c1cccc2)C(=O)c1cccc2c1cccc2

InChI 1/C22H17NO3/c1-14-21(18-10-4-5-12-19(18)23(14)13-20(24)25)22(26)17-11-6-8-15-7-2-3-9-16(15)17/h2-12H,13H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H17NO3/c1-14-21(18-10-4-5-12-19(18)23(14)13-20(24)25)22(26)17-11-6-8-15-7-2-3-9-16(15)17/h2-12H,13H2,1H3,(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,5,6,9,7,8,10,11,22,18,12,13,15,14,17,20,16,19,23,25,26,24/E:(24,25)/F:21,1,2,3,4,5,6,9,7,8,10,11,22,18,12,13,15,14,17,20,16,19,23,26,25,24/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;s18;s20;s17s18s22;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s26;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.3118,3.219,0;4.2858,.5024,0;3.0028,2.268,0;2.6938,1.3169,0;4.2126,-2.1848,0;4.29,3.4269,0;2.6427,3.9622,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.7972,4.4377,0;

Duplicates CHEMBL107383

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.sdf

Formula	C₂₂H₁₇NO₃
MW	343.38
InChIKey	OGRNQSOOCDQSLQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.4185
PSA	59.3
MR	102.125
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.0943
PM7_Total_Energy_ev	-4002.96346
PM7_Electronic_Energy_ev	-31511.63236
PM7_Dipole_Debye	4.4586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	347.22
PM7_COSMO_Volue_cubic_ang	409.75
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.839447939193487
OPENEYE_Name	2-[2-methyl-3-(naphthalene-1-carbonyl)indol-1-yl]acetic acid
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CC(=O)O
Canonical_SMILES	OC(=O)Cn1c(C)c(c2c1cccc2)C(=O)c1cccc2c1cccc2
InChI	1/C22H17NO3/c1-14-21(18-10-4-5-12-19(18)23(14)13-20(24)25)22(26)17-11-6-8-15-7-2-3-9-16(15)17/h2-12H,13H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H17NO3/c1-14-21(18-10-4-5-12-19(18)23(14)13-20(24)25)22(26)17-11-6-8-15-7-2-3-9-16(15)17/h2-12H,13H2,1H3,(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,5,6,9,7,8,10,11,22,18,12,13,15,14,17,20,16,19,23,25,26,24/E:(24,25)/F:21,1,2,3,4,5,6,9,7,8,10,11,22,18,12,13,15,14,17,20,16,19,23,26,25,24/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;s18;s20;s17s18s22;d19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s26;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.3118,3.219,0;4.2858,.5024,0;3.0028,2.268,0;2.6938,1.3169,0;4.2126,-2.1848,0;4.29,3.4269,0;2.6427,3.9622,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.7972,4.4377,0;
Duplicates	CHEMBL107383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107383.sdf