CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111238 (12219)

Formula C₁₇H₁₆Cl₂N₂O₅

MW 399.23

InChIKey SPHNUJSORLUECQ-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.8758

PSA 85.89

MR 96.6444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.96123

PM7_Total_Energy_ev -4684.6986

PM7_Electronic_Energy_ev -33209.34196

PM7_Dipole_Debye 2.78138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 392.61

PM7_COSMO_Volue_cubic_ang 426.24

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.5467659024141014

OPENEYE_Name ~{N}'-(3,4-dichlorobenzoyl)-3,4,5-trimethoxy-benzohydrazide

SMILES c1cc(c(cc1C(=O)NNC(=O)c2cc(c(c(c2)OC)OC)OC)Cl)Cl

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)NNC(=O)c1ccc(c(c1)Cl)Cl

InChI 1/C17H16Cl2N2O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)17(23)21-20-16(22)9-4-5-11(18)12(19)6-9/h4-8H,1-3H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C17H16Cl2N2O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)17(23)21-20-16(22)9-4-5-11(18)12(19)6-9/h4-8H,1-3H3,(H,20,22)(H,21,23)

AuxInfo 1/1/N:15,16,17,1,2,5,3,4,6,7,11,12,8,9,10,13,14,25,26,18,19,20,21,22,23,24/E:(1,2)(7,8)(13,14)(24,25)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;s3;d4;d8s9;s2;s5d11;s6;s7;;;;s13;s14s18;d13;d14;s8s15;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;5.8473,1.6178,0;4.9777,.1165,0;.8675,1.5027,0;.8675,.4975,0;4.982,1.1165,0;6.7171,1.1139,0;5.8475,-.3874,0;6.7216,.1088,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;7.5809,2.6152,0;6.7069,-1.8911,0;8.4537,.1063,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;3.4692,2.9937,0;7.5824,1.6152,0;5.8431,-1.3873,0;7.5869,-.3924,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.8473,2.1178,0;4.5439,-.1322,0;1.3012,1.7514,0;7.0809,2.6145,0;8.0809,2.616,0;7.5802,3.1152,0;6.9588,-1.4592,0;6.455,-2.3231,0;7.1388,-2.1431,0;8.2043,.5397,0;8.703,-.3271,0;8.887,.3557,0;3.0322,.2444,0;2.1684,1.7456,0;

Duplicates CHEMBL111238

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.sdf

Formula	C₁₇H₁₆Cl₂N₂O₅
MW	399.23
InChIKey	SPHNUJSORLUECQ-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.8758
PSA	85.89
MR	96.6444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.96123
PM7_Total_Energy_ev	-4684.6986
PM7_Electronic_Energy_ev	-33209.34196
PM7_Dipole_Debye	2.78138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	392.61
PM7_COSMO_Volue_cubic_ang	426.24
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.5467659024141014
OPENEYE_Name	~{N}'-(3,4-dichlorobenzoyl)-3,4,5-trimethoxy-benzohydrazide
SMILES	c1cc(c(cc1C(=O)NNC(=O)c2cc(c(c(c2)OC)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)NNC(=O)c1ccc(c(c1)Cl)Cl
InChI	1/C17H16Cl2N2O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)17(23)21-20-16(22)9-4-5-11(18)12(19)6-9/h4-8H,1-3H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C17H16Cl2N2O5/c1-24-13-7-10(8-14(25-2)15(13)26-3)17(23)21-20-16(22)9-4-5-11(18)12(19)6-9/h4-8H,1-3H3,(H,20,22)(H,21,23)
AuxInfo	1/1/N:15,16,17,1,2,5,3,4,6,7,11,12,8,9,10,13,14,25,26,18,19,20,21,22,23,24/E:(1,2)(7,8)(13,14)(24,25)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClClHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;s3;d4;d8s9;s2;s5d11;s6;s7;;;;s13;s14s18;d13;d14;s8s15;s9s16;s10s17;s11;s12;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;-.8675,.4975,0;5.8473,1.6178,0;4.9777,.1165,0;.8675,1.5027,0;.8675,.4975,0;4.982,1.1165,0;6.7171,1.1139,0;5.8475,-.3874,0;6.7216,.1088,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;7.5809,2.6152,0;6.7069,-1.8911,0;8.4537,.1063,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;3.4692,2.9937,0;7.5824,1.6152,0;5.8431,-1.3873,0;7.5869,-.3924,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.8473,2.1178,0;4.5439,-.1322,0;1.3012,1.7514,0;7.0809,2.6145,0;8.0809,2.616,0;7.5802,3.1152,0;6.9588,-1.4592,0;6.455,-2.3231,0;7.1388,-2.1431,0;8.2043,.5397,0;8.703,-.3271,0;8.887,.3557,0;3.0322,.2444,0;2.1684,1.7456,0;
Duplicates	CHEMBL111238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111238.sdf