CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07559 (7018)

Formula C₁₇H₁₂Cl₂N₂O₂

MW 347.2

InChIKey DDSLONVJHZPSBB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 5.02748

PSA 73.12

MR 91.4785

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.80135

PM7_Total_Energy_ev -3746.63608

PM7_Electronic_Energy_ev -25392.83568

PM7_Dipole_Debye 3.18593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 342.12

PM7_COSMO_Volue_cubic_ang 383.63

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 3.194755114785298

OPENEYE_Name (~{Z})-~{N}-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

SMILES C(#N)C(=C(C)O)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl

Canonical_SMILES N#C/C(=C(/O)C)/C(=O)Nc1ccc(c(c1)Cl)c1ccccc1Cl

InChI 1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

AuxInfo 1/1/N:17,2,3,4,7,6,5,8,1,15,11,9,10,14,12,13,16,22,23,18,19,21,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;d4;s5s9;s6d8;d7s9;s8d10;s1;w14;s14;s15;t1;s11s16;d16;s15;s12;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s19;s21;/rC:6.0659,4.5091,0;;-.8675,.4975,0;.8675,.4975,0;1.735,3.0053,0;2.6025,3.5028,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;3.47,3.0053,0;0,2.0104,0;2.6025,1.4924,0;5.1991,5.0079,0;5.1977,6.0079,0;4.3338,4.5066,0;6.063,6.5091,0;6.9326,4.0104,0;4.3353,3.5066,0;3.4671,5.0053,0;4.3309,6.5066,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3023,3.256,0;2.6025,4.0028,0;-1.3012,1.7514,0;3.9037,1.7514,0;6.3136,6.0765,0;5.8124,6.9418,0;6.4956,6.7597,0;4.7687,3.2572,0;3.8983,6.256,0;

Duplicates DB07559

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.sdf

Formula	C₁₇H₁₂Cl₂N₂O₂
MW	347.2
InChIKey	DDSLONVJHZPSBB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	5.02748
PSA	73.12
MR	91.4785
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.80135
PM7_Total_Energy_ev	-3746.63608
PM7_Electronic_Energy_ev	-25392.83568
PM7_Dipole_Debye	3.18593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	342.12
PM7_COSMO_Volue_cubic_ang	383.63
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	3.194755114785298
OPENEYE_Name	(~{Z})-~{N}-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide
SMILES	C(#N)C(=C(C)O)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl
Canonical_SMILES	N#C/C(=C(/O)C)/C(=O)Nc1ccc(c(c1)Cl)c1ccccc1Cl
InChI	1/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-
AuxInfo	1/1/N:17,2,3,4,7,6,5,8,1,15,11,9,10,14,12,13,16,22,23,18,19,21,20/F:m/rA:35nCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;;d4;s5s9;s6d8;d7s9;s8d10;s1;w14;s14;s15;t1;s11s16;d16;s15;s12;s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s19;s21;/rC:6.0659,4.5091,0;;-.8675,.4975,0;.8675,.4975,0;1.735,3.0053,0;2.6025,3.5028,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;3.47,3.0053,0;0,2.0104,0;2.6025,1.4924,0;5.1991,5.0079,0;5.1977,6.0079,0;4.3338,4.5066,0;6.063,6.5091,0;6.9326,4.0104,0;4.3353,3.5066,0;3.4671,5.0053,0;4.3309,6.5066,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3023,3.256,0;2.6025,4.0028,0;-1.3012,1.7514,0;3.9037,1.7514,0;6.3136,6.0765,0;5.8124,6.9418,0;6.4956,6.7597,0;4.7687,3.2572,0;3.8983,6.256,0;
Duplicates	DB07559
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07559.sdf