CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192421 (2534796)

Formula C₁₈H₁₀BrCl₂NO₃S

MW 471.15

InChIKey XKJKMVQNZNFCHQ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 6.19

logP 6.5079

PSA 94.64

MR 108.649

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.89423

PM7_Total_Energy_ev -4350.75324

PM7_Electronic_Energy_ev -31278.31827

PM7_Dipole_Debye 4.34658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 380.69

PM7_COSMO_Volue_cubic_ang 439.06

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 3.677119963608006

OPENEYE_Name 2-[(5-bromo-2-chloro-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid

SMILES c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3Cl)Br)Cl

Canonical_SMILES Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(Br)ccc1Cl

InChI 1/C18H10BrCl2NO3S/c19-10-3-6-14(21)12(7-10)16(23)22-17-15(18(24)25)13(8-26-17)9-1-4-11(20)5-2-9/h1-8H,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C18H10BrCl2NO3S/c19-10-3-6-14(21)12(7-10)16(23)22-17-15(18(24)25)13(8-26-17)9-1-4-11(20)5-2-9/h1-8H,(H,22,23)(H,24,25)

AuxInfo 1/1/N:1,2,6,3,4,5,7,8,9,15,13,11,10,14,12,17,16,18,26,24,25,19,20,21,22,23/E:(1,2)(4,5)(24,25)/F:1,2,6,3,4,5,7,8,9,15,13,11,10,14,12,17,16,18,26,24,25,19,20,22,21,23/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClBrHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;d8s9;s7;s10;s3d4;s5d11;s6d7;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;4.5864,3.8344,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;3.6363,3.5226,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;2.8931,4.1917,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;4.6897,4.3237,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;

Duplicates CHEMBL5192421

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.sdf

Formula	C₁₈H₁₀BrCl₂NO₃S
MW	471.15
InChIKey	XKJKMVQNZNFCHQ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	6.19
logP	6.5079
PSA	94.64
MR	108.649
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.89423
PM7_Total_Energy_ev	-4350.75324
PM7_Electronic_Energy_ev	-31278.31827
PM7_Dipole_Debye	4.34658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	380.69
PM7_COSMO_Volue_cubic_ang	439.06
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	3.677119963608006
OPENEYE_Name	2-[(5-bromo-2-chloro-benzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
SMILES	c1cc(ccc1c2csc(c2C(=O)O)NC(=O)c3cc(ccc3Cl)Br)Cl
Canonical_SMILES	Clc1ccc(cc1)c1csc(c1C(=O)O)NC(=O)c1cc(Br)ccc1Cl
InChI	1/C18H10BrCl2NO3S/c19-10-3-6-14(21)12(7-10)16(23)22-17-15(18(24)25)13(8-26-17)9-1-4-11(20)5-2-9/h1-8H,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C18H10BrCl2NO3S/c19-10-3-6-14(21)12(7-10)16(23)22-17-15(18(24)25)13(8-26-17)9-1-4-11(20)5-2-9/h1-8H,(H,22,23)(H,24,25)
AuxInfo	1/1/N:1,2,6,3,4,5,7,8,9,15,13,11,10,14,12,17,16,18,26,24,25,19,20,21,22,23/E:(1,2)(4,5)(24,25)/F:1,2,6,3,4,5,7,8,9,15,13,11,10,14,12,17,16,18,26,24,25,19,20,22,21,23/E:(1,2)(4,5)/rA:36nCCCCCCCCCCCCCCCCCCNOOOSClClBrHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;d8s9;s7;s10;s3d4;s5d11;s6d7;d12;s11;s12;s16s17;d17;d18;s18;s8s16;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s22;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;4.5864,3.8344,0;5.3335,3.1619,0;4.1726,1.8724,0;-.3065,.9518,0;-1.0305,-1.4144,0;;3.4256,2.545,0;1.0015,0,0;-2.2143,-3.0393,0;3.6363,3.5226,0;5.1304,2.1775,0;1.3133,.9518,0;2.4741,2.2373,0;1.5883,-.8097,0;2.2648,1.2595,0;1.7319,2.9075,0;1.1805,-1.7228,0;2.583,-.7064,0;.5008,1.5426,0;-2.8031,-3.8476,0;2.8931,4.1917,0;5.8735,1.5084,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;4.6897,4.3237,0;5.8085,3.3178,0;4.0672,1.3837,0;-.7821,1.1061,0;2.6359,.9244,0;2.8764,-1.1113,0;
Duplicates	CHEMBL5192421
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192421.sdf