CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183385_t0 (98197)

Formula C₂₀H₁₉Cl₂NO₅

MW 424.28

InChIKey NCWXJHHBRHGAKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 5.2807

PSA 73.86

MR 108.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.16372

PM7_Total_Energy_ev -4909.11977

PM7_Electronic_Energy_ev -38145.71269

PM7_Dipole_Debye 1.98101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 424.66

PM7_COSMO_Volue_cubic_ang 475.61

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.1252466118710003

OPENEYE_Name diethyl 2-[[2-(2,4-dichlorophenoxy)anilino]methylene]propanedioate

SMILES c1ccc(c(c1)NC=C(C(=O)OCC)C(=O)OCC)Oc2ccc(cc2Cl)Cl

Canonical_SMILES CCOC(=O)C(=CNc1ccccc1Oc1ccc(cc1Cl)Cl)C(=O)OCC

InChI 1/C20H19Cl2NO5/c1-3-26-19(24)14(20(25)27-4-2)12-23-16-7-5-6-8-18(16)28-17-10-9-13(21)11-15(17)22/h5-12,23H,3-4H2,1-2H3

InChI_3D 1S/C20H19Cl2NO5/c1-3-26-19(24)14(20(25)27-4-2)12-23-16-7-5-6-8-18(16)28-17-10-9-13(21)11-15(17)22/h5-12,23H,3-4H2,1-2H3

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,6,5,7,13,11,14,12,8,10,9,15,16,27,28,21,22,23,25,26,24/E:(1,2)(3,4)(19,20)(24,25)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;d13;s14;s14;;;s17;s18;s8s13;d15;d16;s9s10;s15s19;s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;3.47,2.995,0;3.4818,6.995,0;5.7046,3.8545,0;3.4788,5.995,0;5.202,2.9899,0;1.735,2.0001,0;1.7438,5.0001,0;3.467,1.995,0;0,3.7604,0;3.4759,4.995,0;4.3375,3.4925,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.3057,3.2514,0;3.9818,6.9935,0;2.9818,6.9965,0;3.4833,7.495,0;5.2723,4.1057,0;6.1369,3.6032,0;5.9559,4.2867,0;2.9788,5.9965,0;3.9788,5.9935,0;5.6343,2.7386,0;4.9508,2.5576,0;2.1673,1.7489,0;

Duplicates ChEBI183385_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.sdf

Formula	C₂₀H₁₉Cl₂NO₅
MW	424.28
InChIKey	NCWXJHHBRHGAKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	5.2807
PSA	73.86
MR	108.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.16372
PM7_Total_Energy_ev	-4909.11977
PM7_Electronic_Energy_ev	-38145.71269
PM7_Dipole_Debye	1.98101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	424.66
PM7_COSMO_Volue_cubic_ang	475.61
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.1252466118710003
OPENEYE_Name	diethyl 2-[[2-(2,4-dichlorophenoxy)anilino]methylene]propanedioate
SMILES	c1ccc(c(c1)NC=C(C(=O)OCC)C(=O)OCC)Oc2ccc(cc2Cl)Cl
Canonical_SMILES	CCOC(=O)C(=CNc1ccccc1Oc1ccc(cc1Cl)Cl)C(=O)OCC
InChI	1/C20H19Cl2NO5/c1-3-26-19(24)14(20(25)27-4-2)12-23-16-7-5-6-8-18(16)28-17-10-9-13(21)11-15(17)22/h5-12,23H,3-4H2,1-2H3
InChI_3D	1S/C20H19Cl2NO5/c1-3-26-19(24)14(20(25)27-4-2)12-23-16-7-5-6-8-18(16)28-17-10-9-13(21)11-15(17)22/h5-12,23H,3-4H2,1-2H3
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,6,5,7,13,11,14,12,8,10,9,15,16,27,28,21,22,23,25,26,24/E:(1,2)(3,4)(19,20)(24,25)(26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;;d13;s14;s14;;;s17;s18;s8s13;d15;d16;s9s10;s15s19;s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-1.7351,3.7552,0;-2.6011,4.2552,0;-1.738,5.7604,0;.8675,1.5027,0;0,2.0104,0;-.866,4.2604,0;-2.607,5.2552,0;-.8631,5.2655,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;3.47,2.995,0;3.4818,6.995,0;5.7046,3.8545,0;3.4788,5.995,0;5.202,2.9899,0;1.735,2.0001,0;1.7438,5.0001,0;3.467,1.995,0;0,3.7604,0;3.4759,4.995,0;4.3375,3.4925,0;-3.4752,5.7514,0;.0015,5.7681,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7343,3.2552,0;-3.0334,4.0039,0;-1.7409,6.2604,0;1.3057,3.2514,0;3.9818,6.9935,0;2.9818,6.9965,0;3.4833,7.495,0;5.2723,4.1057,0;6.1369,3.6032,0;5.9559,4.2867,0;2.9788,5.9965,0;3.9788,5.9935,0;5.6343,2.7386,0;4.9508,2.5576,0;2.1673,1.7489,0;
Duplicates	ChEBI183385_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t0.sdf