CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198094 (2541009)

Formula C₁₄H₁₄ClNO₄

MW 295.72

InChIKey OGDRVLRXQXXAKP-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 3.0991

PSA 90.39

MR 76.3928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.58426

PM7_Total_Energy_ev -3543.79078

PM7_Electronic_Energy_ev -23817.76446

PM7_Dipole_Debye 2.15674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.158

PM7_COSMO_Area_square_ang 292.6

PM7_COSMO_Volue_cubic_ang 334.67

PM7_Electron_Affinity_ev 1.158

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.252150169314926

OPENEYE_Name 3-(2-carboxyethyl)-7-chloro-5-ethyl-1~{H}-indole-2-carboxylic acid

SMILES c1c2c(c([nH]c2c(cc1CC)Cl)C(=O)O)CCC(=O)O

Canonical_SMILES CCc1cc(Cl)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O

InChI 1/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)

AuxInfo 1/1/N:11,12,13,14,1,2,4,5,3,7,10,6,8,9,20,15,17,19,16,18/E:(17,18)(19,20)/F:11,12,13,14,1,2,4,5,3,7,10,6,8,9,20,15,19,17,18,16/rA:34nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s4s11;s5;s10s13;s6s8;d9;d10;s9;s10;s7;s1;s2;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.868,2.5138,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;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;5.2857,1.3684,0;4.7533,-3.8492,0;

Duplicates CHEMBL5198094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.sdf

Formula	C₁₄H₁₄ClNO₄
MW	295.72
InChIKey	OGDRVLRXQXXAKP-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	3.0991
PSA	90.39
MR	76.3928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.58426
PM7_Total_Energy_ev	-3543.79078
PM7_Electronic_Energy_ev	-23817.76446
PM7_Dipole_Debye	2.15674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.158
PM7_COSMO_Area_square_ang	292.6
PM7_COSMO_Volue_cubic_ang	334.67
PM7_Electron_Affinity_ev	1.158
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.252150169314926
OPENEYE_Name	3-(2-carboxyethyl)-7-chloro-5-ethyl-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1CC)Cl)C(=O)O)CCC(=O)O
Canonical_SMILES	CCc1cc(Cl)c2c(c1)c(CCC(=O)O)c([nH]2)C(=O)O
InChI	1/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)
AuxInfo	1/1/N:11,12,13,14,1,2,4,5,3,7,10,6,8,9,20,15,17,19,16,18/E:(17,18)(19,20)/F:11,12,13,14,1,2,4,5,3,7,10,6,8,9,20,15,19,17,18,16/rA:34nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:;d1;s1d2;s3;s3;s2d6;d5;s8;;;s4s11;s5;s10s13;s6s8;d9;d10;s9;s10;s7;s1;s2;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s19;/rC:.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;3.2858,.5023,0;4.2858,.5024,0;3.6207,-3.1657,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.7859,-.3636,0;2.9515,-3.9088,0;4.7857,1.3684,0;4.5989,-3.3737,0;.868,2.5138,0;.8677,-.9978,0;-.4337,1.2545,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-.6147,-.9339,0;-1.1159,-.0686,0;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;5.2857,1.3684,0;4.7533,-3.8492,0;
Duplicates	CHEMBL5198094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198094.sdf