CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108310 (8869)

Formula C₁₇H₁₇ClN₂O₅

MW 364.78

InChIKey YBLRHBAFJNOOGX-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

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 2.95

logP 3.2224

PSA 85.89

MR 91.6344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.30611

PM7_Total_Energy_ev -4431.31107

PM7_Electronic_Energy_ev -31252.00532

PM7_Dipole_Debye 2.29892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 375.62

PM7_COSMO_Volue_cubic_ang 404.24

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 3.2147579196807183

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

SMILES c1cc(ccc1C(=O)NNC(=O)c2cc(c(c(c2)OC)OC)OC)Cl

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)NNC(=O)c1ccc(cc1)Cl

InChI 1/C17H17ClN2O5/c1-23-13-8-11(9-14(24-2)15(13)25-3)17(22)20-19-16(21)10-4-6-12(18)7-5-10/h4-9H,1-3H3,(H,19,21)(H,20,22)/f/h19-20H

InChI_3D 1S/C17H17ClN2O5/c1-23-13-8-11(9-14(24-2)15(13)25-3)17(22)20-19-16(21)10-4-6-12(18)7-5-10/h4-9H,1-3H3,(H,19,21)(H,20,22)

AuxInfo 1/1/N:15,16,17,1,2,3,4,5,6,7,8,12,9,10,11,13,14,25,18,19,20,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(13,14)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7;s8;;;;s13;s14s18;d13;d14;s9s15;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;;-1.732,-4,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;-1.732,-6.0104,0;0,2.0104,0;0,-1,0;-1.7321,-3,0;.8675,-5.4976,0;-4.3316,-5.4976,0;-.866,-7.5104,0;-.866,-1.5,0;-.866,-2.5,0;.866,-1.5,0;-2.5981,-2.5,0;.0029,-6.0001,0;-3.467,-6.0001,0;-1.732,-7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;.6162,-5.0653,0;1.1188,-5.9299,0;1.2998,-5.2463,0;-4.0803,-5.0653,0;-4.5829,-5.9299,0;-4.7639,-5.2463,0;-.616,-7.0774,0;-1.116,-7.9434,0;-.433,-7.7604,0;-1.299,-1.25,0;-.433,-2.75,0;

Duplicates CHEMBL108310

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.sdf

Formula	C₁₇H₁₇ClN₂O₅
MW	364.78
InChIKey	YBLRHBAFJNOOGX-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
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	2.95
logP	3.2224
PSA	85.89
MR	91.6344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.30611
PM7_Total_Energy_ev	-4431.31107
PM7_Electronic_Energy_ev	-31252.00532
PM7_Dipole_Debye	2.29892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	375.62
PM7_COSMO_Volue_cubic_ang	404.24
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	3.2147579196807183
OPENEYE_Name	~{N}'-(4-chlorobenzoyl)-3,4,5-trimethoxy-benzohydrazide
SMILES	c1cc(ccc1C(=O)NNC(=O)c2cc(c(c(c2)OC)OC)OC)Cl
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)NNC(=O)c1ccc(cc1)Cl
InChI	1/C17H17ClN2O5/c1-23-13-8-11(9-14(24-2)15(13)25-3)17(22)20-19-16(21)10-4-6-12(18)7-5-10/h4-9H,1-3H3,(H,19,21)(H,20,22)/f/h19-20H
InChI_3D	1S/C17H17ClN2O5/c1-23-13-8-11(9-14(24-2)15(13)25-3)17(22)20-19-16(21)10-4-6-12(18)7-5-10/h4-9H,1-3H3,(H,19,21)(H,20,22)
AuxInfo	1/1/N:15,16,17,1,2,3,4,5,6,7,8,12,9,10,11,13,14,25,18,19,20,21,22,23,24/E:(1,2)(4,5)(6,7)(8,9)(13,14)(23,24)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s5;d6;d9s10;s3d4;s7;s8;;;;s13;s14s18;d13;d14;s9s15;s10s16;s11s17;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,-4.4975,0;-2.5996,-4.4975,0;;-1.732,-4,0;-.8645,-5.5027,0;-2.5995,-5.5027,0;-1.732,-6.0104,0;0,2.0104,0;0,-1,0;-1.7321,-3,0;.8675,-5.4976,0;-4.3316,-5.4976,0;-.866,-7.5104,0;-.866,-1.5,0;-.866,-2.5,0;.866,-1.5,0;-2.5981,-2.5,0;.0029,-6.0001,0;-3.467,-6.0001,0;-1.732,-7.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4319,-4.2469,0;-3.0322,-4.2469,0;.6162,-5.0653,0;1.1188,-5.9299,0;1.2998,-5.2463,0;-4.0803,-5.0653,0;-4.5829,-5.9299,0;-4.7639,-5.2463,0;-.616,-7.0774,0;-1.116,-7.9434,0;-.433,-7.7604,0;-1.299,-1.25,0;-.433,-2.75,0;
Duplicates	CHEMBL108310
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108310.sdf