CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190987_t0 (2533254)

Formula C₁₇H₁₂Cl₂N₂O₄

MW 379.2

InChIKey FGONYONTHMMLBW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 5.0436

PSA 87.99

MR 96.9927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.24473

PM7_Total_Energy_ev -4332.73144

PM7_Electronic_Energy_ev -31145.55992

PM7_Dipole_Debye 8.06476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.56

PM7_COSMO_Area_square_ang 345.64

PM7_COSMO_Volue_cubic_ang 406.93

PM7_Electron_Affinity_ev 1.56

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.6255

PM7_Electronigativity_ev 5.6255

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.8920489792153488

OPENEYE_Name 2-but-3-ynoxy-5-chloro-~{N}-(2-chloro-4-nitro-phenyl)benzamide

SMILES C#CCCOc1ccc(cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])Cl

Canonical_SMILES C#CCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl

InChI 1/C17H12Cl2N2O4/c1-2-3-8-25-16-7-4-11(18)9-13(16)17(22)20-15-6-5-12(21(23)24)10-14(15)19/h1,4-7,9-10H,3,8H2,(H,20,22)/f/h20H

InChI_3D 1S/C17H13Cl2N2O4/c1-2-3-8-25-16-7-4-11(18)9-13(16)17(22)20-15-6-5-12(21(23)24)10-14(15)19/h1,4-7,9-10H,3,8H2,(H,20,22)(H,23,24)

AuxInfo 1/1/N:1,2,16,6,4,3,5,17,7,8,13,11,9,14,10,12,15,24,25,18,19,21,20,22,23/E:(23,24)/F:m/E:m/CRV:21.5/rA:37nCCCCCCCCCCCCCCCCCNN+O-OOOClClHHHHHHHHHHHH/rB:t1;;d3;;d5;;;s7;s3;s4d8;s5d9;s6d7;s8d10;s9;s2;s16;s10s15;s11;s19;d15;d19;s12s17;s13;s14;s1;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;/rC:-7.7832,-1.5215,0;-6.9194,-1.0177,0;-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-6.0556,-.5139,0;-5.1918,-.0101,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;1.7313,-1.0038,0;-4.3279,.4937,0;-4.3456,4.5041,0;0,3.0104,0;-8.2151,-1.7734,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-5.8037,-.9458,0;-6.3075,-.082,0;-4.9399,-.442,0;-5.4437,.4218,0;-1.7365,2.5001,0;

Duplicates CHEMBL5190987_t0;CHEMBL5190987_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.sdf

Formula	C₁₇H₁₂Cl₂N₂O₄
MW	379.2
InChIKey	FGONYONTHMMLBW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	5.0436
PSA	87.99
MR	96.9927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.24473
PM7_Total_Energy_ev	-4332.73144
PM7_Electronic_Energy_ev	-31145.55992
PM7_Dipole_Debye	8.06476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.56
PM7_COSMO_Area_square_ang	345.64
PM7_COSMO_Volue_cubic_ang	406.93
PM7_Electron_Affinity_ev	1.56
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.6255
PM7_Electronigativity_ev	5.6255
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.8920489792153488
OPENEYE_Name	2-but-3-ynoxy-5-chloro-~{N}-(2-chloro-4-nitro-phenyl)benzamide
SMILES	C#CCCOc1ccc(cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])Cl
Canonical_SMILES	C#CCCOc1ccc(cc1C(=O)Nc1ccc(cc1Cl)[N](=O)O)Cl
InChI	1/C17H12Cl2N2O4/c1-2-3-8-25-16-7-4-11(18)9-13(16)17(22)20-15-6-5-12(21(23)24)10-14(15)19/h1,4-7,9-10H,3,8H2,(H,20,22)/f/h20H
InChI_3D	1S/C17H13Cl2N2O4/c1-2-3-8-25-16-7-4-11(18)9-13(16)17(22)20-15-6-5-12(21(23)24)10-14(15)19/h1,4-7,9-10H,3,8H2,(H,20,22)(H,23,24)
AuxInfo	1/1/N:1,2,16,6,4,3,5,17,7,8,13,11,9,14,10,12,15,24,25,18,19,21,20,22,23/E:(23,24)/F:m/E:m/CRV:21.5/rA:37nCCCCCCCCCCCCCCCCCNN+O-OOOClClHHHHHHHHHHHH/rB:t1;;d3;;d5;;;s7;s3;s4d8;s5d9;s6d7;s8d10;s9;s2;s16;s10s15;s11;s19;d15;d19;s12s17;s13;s14;s1;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;/rC:-7.7832,-1.5215,0;-6.9194,-1.0177,0;-.8675,.4975,0;;-5.202,1.9874,0;-5.2064,2.9926,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.467,1.995,0;-.8675,1.5027,0;.8675,.4975,0;-4.3323,1.4937,0;-4.3412,3.5041,0;0,2.0104,0;-2.5995,1.4976,0;-6.0556,-.5139,0;-5.1918,-.0101,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5995,.495,0;-2.5966,.4976,0;1.7313,-1.0038,0;-4.3279,.4937,0;-4.3456,4.5041,0;0,3.0104,0;-8.2151,-1.7734,0;-1.3001,.2469,0;0,-.5,0;-5.6336,1.7349,0;-5.6413,3.2394,0;-3.0388,3.2509,0;1.3012,1.7514,0;-5.8037,-.9458,0;-6.3075,-.082,0;-4.9399,-.442,0;-5.4437,.4218,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5190987_t0;CHEMBL5190987_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190987_t0.sdf