CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195629 (2538364)

Formula C₁₂H₉BrClNO₄

MW 346.56

InChIKey NQBJFIVHNMJWHS-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

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 -0.28

logP 3.2992

PSA 90.39

MR 74.3198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.30503

PM7_Total_Energy_ev -3452.64184

PM7_Electronic_Energy_ev -21688.28789

PM7_Dipole_Debye 2.18091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 281.3

PM7_COSMO_Volue_cubic_ang 316.76

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.6523231532237013

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

SMILES c1c2c(c([nH]c2c(cc1Br)Cl)C(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1c([nH]c2c1cc(Br)cc2Cl)C(=O)O

InChI 1/C12H9BrClNO4/c13-5-3-7-6(1-2-9(16)17)11(12(18)19)15-10(7)8(14)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C12H9BrClNO4/c13-5-3-7-6(1-2-9(16)17)11(12(18)19)15-10(7)8(14)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:11,12,1,2,7,4,3,6,10,5,8,9,19,18,13,15,17,14,16/E:(16,17)(18,19)/F:11,12,1,2,7,4,3,6,10,5,8,9,19,18,13,17,15,16,14/rA:28nCCCCCCCCCCCCNOOOOClBrHHHHHHHHH/rB:;d1;s3;s3;s2d5;s1d2;d4;s8;;s4;s10s11;s5s8;d9;d10;s9;s10;s6;s7;s1;s2;s11;s11;s12;s12;s13;s16;s17;/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;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;-.8653,-.5013,0;.8677,-.9978,0;-.4337,1.2545,0;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 CHEMBL5195629

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.sdf

Formula	C₁₂H₉BrClNO₄
MW	346.56
InChIKey	NQBJFIVHNMJWHS-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
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	-0.28
logP	3.2992
PSA	90.39
MR	74.3198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.30503
PM7_Total_Energy_ev	-3452.64184
PM7_Electronic_Energy_ev	-21688.28789
PM7_Dipole_Debye	2.18091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	281.3
PM7_COSMO_Volue_cubic_ang	316.76
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.6523231532237013
OPENEYE_Name	5-bromo-3-(2-carboxyethyl)-7-chloro-1~{H}-indole-2-carboxylic acid
SMILES	c1c2c(c([nH]c2c(cc1Br)Cl)C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1c([nH]c2c1cc(Br)cc2Cl)C(=O)O
InChI	1/C12H9BrClNO4/c13-5-3-7-6(1-2-9(16)17)11(12(18)19)15-10(7)8(14)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C12H9BrClNO4/c13-5-3-7-6(1-2-9(16)17)11(12(18)19)15-10(7)8(14)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:11,12,1,2,7,4,3,6,10,5,8,9,19,18,13,15,17,14,16/E:(16,17)(18,19)/F:11,12,1,2,7,4,3,6,10,5,8,9,19,18,13,17,15,16,14/rA:28nCCCCCCCCCCCCNOOOOClBrHHHHHHHHH/rB:;d1;s3;s3;s2d5;s1d2;d4;s8;;s4;s10s11;s5s8;d9;d10;s9;s10;s6;s7;s1;s2;s11;s11;s12;s12;s13;s16;s17;/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;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;-.8653,-.5013,0;.8677,-.9978,0;-.4337,1.2545,0;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	CHEMBL5195629
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195629.sdf