CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189757 (2531873)

Formula C₁₈H₁₈Cl₂N₂O₃

MW 381.26

InChIKey LJTITOHXEQVOOF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 4.7022

PSA 59.92

MR 99.8477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.60913

PM7_Total_Energy_ev -4244.38473

PM7_Electronic_Energy_ev -28354.42058

PM7_Dipole_Debye 7.42077

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 406.81

PM7_COSMO_Volue_cubic_ang 433.11

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.837334414024976

OPENEYE_Name 4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-(3-methoxyphenyl)methyleneamino]butanamide

SMILES c1cc(cc(c1)OC)C=NNC(=O)CCCOc2ccc(cc2Cl)Cl

Canonical_SMILES COc1cccc(c1)/C=N/NC(=O)CCCOc1ccc(cc1Cl)Cl

InChI 1/C18H18Cl2N2O3/c1-24-15-5-2-4-13(10-15)12-21-22-18(23)6-3-9-25-17-8-7-14(19)11-16(17)20/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C18H18Cl2N2O3/c1-24-15-5-2-4-13(10-15)12-21-22-18(23)6-3-9-25-17-8-7-14(19)11-16(17)20/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23)/b21-12+

AuxInfo 1/1/N:15,1,17,2,3,16,5,4,18,6,7,13,8,11,9,12,10,14,24,25,19,20,21,22,23/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4;s5d7;s7d10;s8;;;s14;s16;s17;w13;s14s19;d14;s9s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.9186,-3.0113,0;6.9171,-4.0113,0;.8675,1.5027,0;8.6522,-4.0189,0;.8675,.4975,0;0,2.0104,0;7.7913,-2.5125,0;7.7795,-4.5177,0;8.6626,-3.0138,0;1.7328,-.0038,0;4.3316,.4925,0;-.866,3.5104,0;5.1969,-.0088,0;6.0622,-.51,0;6.9275,-1.0113,0;2.5995,.495,0;3.4648,-.0063,0;4.333,1.4925,0;0,3.0104,0;7.7928,-1.5125,0;7.7736,-5.5176,0;9.5308,-2.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.4863,-2.76,0;6.483,-4.2594,0;1.3012,1.7514,0;9.0834,-4.2721,0;1.7321,-.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4475,.4239,0;4.9463,-.4414,0;6.3128,-.0774,0;5.8116,-.9427,0;7.1781,-.5786,0;6.6769,-1.4439,0;3.4641,-.5063,0;

Duplicates CHEMBL5189757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.sdf

Formula	C₁₈H₁₈Cl₂N₂O₃
MW	381.26
InChIKey	LJTITOHXEQVOOF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	4.7022
PSA	59.92
MR	99.8477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.60913
PM7_Total_Energy_ev	-4244.38473
PM7_Electronic_Energy_ev	-28354.42058
PM7_Dipole_Debye	7.42077
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	406.81
PM7_COSMO_Volue_cubic_ang	433.11
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.837334414024976
OPENEYE_Name	4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-(3-methoxyphenyl)methyleneamino]butanamide
SMILES	c1cc(cc(c1)OC)C=NNC(=O)CCCOc2ccc(cc2Cl)Cl
Canonical_SMILES	COc1cccc(c1)/C=N/NC(=O)CCCOc1ccc(cc1Cl)Cl
InChI	1/C18H18Cl2N2O3/c1-24-15-5-2-4-13(10-15)12-21-22-18(23)6-3-9-25-17-8-7-14(19)11-16(17)20/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C18H18Cl2N2O3/c1-24-15-5-2-4-13(10-15)12-21-22-18(23)6-3-9-25-17-8-7-14(19)11-16(17)20/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23)/b21-12+
AuxInfo	1/1/N:15,1,17,2,3,16,5,4,18,6,7,13,8,11,9,12,10,14,24,25,19,20,21,22,23/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s4;s5d7;s7d10;s8;;;s14;s16;s17;w13;s14s19;d14;s9s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-.8675,.4975,0;;-.8675,1.5027,0;6.9186,-3.0113,0;6.9171,-4.0113,0;.8675,1.5027,0;8.6522,-4.0189,0;.8675,.4975,0;0,2.0104,0;7.7913,-2.5125,0;7.7795,-4.5177,0;8.6626,-3.0138,0;1.7328,-.0038,0;4.3316,.4925,0;-.866,3.5104,0;5.1969,-.0088,0;6.0622,-.51,0;6.9275,-1.0113,0;2.5995,.495,0;3.4648,-.0063,0;4.333,1.4925,0;0,3.0104,0;7.7928,-1.5125,0;7.7736,-5.5176,0;9.5308,-2.5176,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.4863,-2.76,0;6.483,-4.2594,0;1.3012,1.7514,0;9.0834,-4.2721,0;1.7321,-.5038,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.4475,.4239,0;4.9463,-.4414,0;6.3128,-.0774,0;5.8116,-.9427,0;7.1781,-.5786,0;6.6769,-1.4439,0;3.4641,-.5063,0;
Duplicates	CHEMBL5189757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189757.sdf