CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183385_t1 (98198)

Formula C₂₀H₁₉Cl₂NO₅

MW 424.28

InChIKey DYXPEZGLZAYHSV-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 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.2304

PSA 74.19

MR 108.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.21997

PM7_Total_Energy_ev -4908.51624

PM7_Electronic_Energy_ev -38478.80224

PM7_Dipole_Debye 4.21434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 422.17

PM7_COSMO_Volue_cubic_ang 476.88

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 3.0045210715548745

OPENEYE_Name diethyl 2-[(~{E})-[2-(2,4-dichlorophenoxy)phenyl]iminomethyl]propanedioate

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

Canonical_SMILES CCOC(=O)C(C(=O)OCC)/C=N/c1ccccc1Oc1ccc(cc1Cl)Cl

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/h5-12,14H,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/h5-12,14H,3-4H2,1-2H3/b23-12+

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;;s13;s14;s14;;;s17;s18;s8w13;d15;d16;s9s10;s15s19;s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;2.5995,1.4976,0;3.467,1.995,0;3.9645,1.1275,0;2.9696,2.8625,0;4.4568,-1.472,0;2.4773,5.4621,0;3.9594,-.6045,0;2.9747,4.5946,0;1.735,2.0001,0;4.9645,1.1246,0;1.9696,2.8655,0;0,3.7604,0;3.4619,.263,0;3.4722,3.7271,0;-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;2.5981,.9976,0;3.9008,2.2438,0;4.0231,-1.7207,0;4.8906,-1.2233,0;4.7055,-1.9058,0;2.911,5.7108,0;2.0435,5.2133,0;2.2285,5.8958,0;4.3931,-.3558,0;3.5256,-.8532,0;2.541,4.3459,0;3.4085,4.8433,0;

Duplicates ChEBI183385_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.sdf

Formula	C₂₀H₁₉Cl₂NO₅
MW	424.28
InChIKey	DYXPEZGLZAYHSV-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	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.2304
PSA	74.19
MR	108.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.21997
PM7_Total_Energy_ev	-4908.51624
PM7_Electronic_Energy_ev	-38478.80224
PM7_Dipole_Debye	4.21434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	422.17
PM7_COSMO_Volue_cubic_ang	476.88
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	3.0045210715548745
OPENEYE_Name	diethyl 2-[(~{E})-[2-(2,4-dichlorophenoxy)phenyl]iminomethyl]propanedioate
SMILES	c1ccc(c(c1)N=CC(C(=O)OCC)C(=O)OCC)Oc2ccc(cc2Cl)Cl
Canonical_SMILES	CCOC(=O)C(C(=O)OCC)/C=N/c1ccccc1Oc1ccc(cc1Cl)Cl
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/h5-12,14H,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/h5-12,14H,3-4H2,1-2H3/b23-12+
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;;s13;s14;s14;;;s17;s18;s8w13;d15;d16;s9s10;s15s19;s16s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/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;2.5995,1.4976,0;3.467,1.995,0;3.9645,1.1275,0;2.9696,2.8625,0;4.4568,-1.472,0;2.4773,5.4621,0;3.9594,-.6045,0;2.9747,4.5946,0;1.735,2.0001,0;4.9645,1.1246,0;1.9696,2.8655,0;0,3.7604,0;3.4619,.263,0;3.4722,3.7271,0;-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;2.5981,.9976,0;3.9008,2.2438,0;4.0231,-1.7207,0;4.8906,-1.2233,0;4.7055,-1.9058,0;2.911,5.7108,0;2.0435,5.2133,0;2.2285,5.8958,0;4.3931,-.3558,0;3.5256,-.8532,0;2.541,4.3459,0;3.4085,4.8433,0;
Duplicates	ChEBI183385_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183385_t1.sdf