CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185753 (2527552)

Formula C₁₉H₁₆Cl₂N₄O₂

MW 403.27

InChIKey TWZICDNQORHERL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 4.6368

PSA 76.47

MR 106.452

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.83209

PM7_Total_Energy_ev -4416.73989

PM7_Electronic_Energy_ev -30382.57433

PM7_Dipole_Debye 6.93207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 415.96

PM7_COSMO_Volue_cubic_ang 445.81

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.542

PM7_Electronigativity_ev 5.542

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.98259387966805

OPENEYE_Name 4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-quinoxalin-6-ylmethyleneamino]butanamide

SMILES c1cc2c(cc1C=NNC(=O)CCCOc3ccc(cc3Cl)Cl)nccn2

Canonical_SMILES O=C(N/N=C/c1ccc2c(c1)nccn2)CCCOc1ccc(cc1Cl)Cl

InChI 1/C19H16Cl2N4O2/c20-14-4-6-18(15(21)11-14)27-9-1-2-19(26)25-24-12-13-3-5-16-17(10-13)23-8-7-22-16/h3-8,10-12H,1-2,9H2,(H,25,26)/f/h25H

InChI_3D 1S/C19H16Cl2N4O2/c20-14-4-6-18(15(21)11-14)27-9-1-2-19(26)25-24-12-13-3-5-16-17(10-13)23-8-7-22-16/h3-8,10-12H,1-2,9H2,(H,25,26)/b24-12+

AuxInfo 1/1/N:18,17,1,4,2,3,7,8,19,5,6,15,9,13,14,10,11,12,16,26,27,20,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s1d5;s2;s5s10;s3;s4d6;s6d12;s9;;s16;s17;s18;s7d10;s8d11;w15;s16s22;d16;s12s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s23;/rC:;.8679,.5078,0;-6.0542,-4.5091,0;-6.921,-4.0103,0;.8679,-1.5035,0;-7.7908,-5.5117,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-6.0558,-5.5143,0;-7.7892,-4.5065,0;-6.9241,-6.0207,0;-.8653,-1.5069,0;-1.7278,-4.0082,0;-2.5931,-4.5094,0;-3.4584,-5.0106,0;-4.3237,-5.5118,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-.8611,-4.5069,0;-5.189,-6.0131,0;-8.6538,-4.0039,0;-6.9256,-7.0207,0;-.4337,.2487,0;.8679,1.0078,0;-5.6212,-4.2591,0;-6.9202,-3.5103,0;.8677,-2.0035,0;-8.2249,-5.7597,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-2.3425,-4.942,0;-2.8437,-4.0767,0;-3.2078,-5.4433,0;-3.709,-4.578,0;-4.0731,-5.9445,0;-4.5743,-5.0792,0;-2.1626,-2.7588,0;

Duplicates CHEMBL5185753

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.sdf

Formula	C₁₉H₁₆Cl₂N₄O₂
MW	403.27
InChIKey	TWZICDNQORHERL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	4.6368
PSA	76.47
MR	106.452
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.83209
PM7_Total_Energy_ev	-4416.73989
PM7_Electronic_Energy_ev	-30382.57433
PM7_Dipole_Debye	6.93207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	415.96
PM7_COSMO_Volue_cubic_ang	445.81
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.542
PM7_Electronigativity_ev	5.542
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.98259387966805
OPENEYE_Name	4-(2,4-dichlorophenoxy)-~{N}-[(~{E})-quinoxalin-6-ylmethyleneamino]butanamide
SMILES	c1cc2c(cc1C=NNC(=O)CCCOc3ccc(cc3Cl)Cl)nccn2
Canonical_SMILES	O=C(N/N=C/c1ccc2c(c1)nccn2)CCCOc1ccc(cc1Cl)Cl
InChI	1/C19H16Cl2N4O2/c20-14-4-6-18(15(21)11-14)27-9-1-2-19(26)25-24-12-13-3-5-16-17(10-13)23-8-7-22-16/h3-8,10-12H,1-2,9H2,(H,25,26)/f/h25H
InChI_3D	1S/C19H16Cl2N4O2/c20-14-4-6-18(15(21)11-14)27-9-1-2-19(26)25-24-12-13-3-5-16-17(10-13)23-8-7-22-16/h3-8,10-12H,1-2,9H2,(H,25,26)/b24-12+
AuxInfo	1/1/N:18,17,1,4,2,3,7,8,19,5,6,15,9,13,14,10,11,12,16,26,27,20,21,22,23,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s1d5;s2;s5s10;s3;s4d6;s6d12;s9;;s16;s17;s18;s7d10;s8d11;w15;s16s22;d16;s12s19;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s17;s18;s18;s19;s19;s23;/rC:;.8679,.5078,0;-6.0542,-4.5091,0;-6.921,-4.0103,0;.8679,-1.5035,0;-7.7908,-5.5117,0;3.4735,.0022,0;3.4748,-1.0035,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-6.0558,-5.5143,0;-7.7892,-4.5065,0;-6.9241,-6.0207,0;-.8653,-1.5069,0;-1.7278,-4.0082,0;-2.5931,-4.5094,0;-3.4584,-5.0106,0;-4.3237,-5.5118,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-.8611,-4.5069,0;-5.189,-6.0131,0;-8.6538,-4.0039,0;-6.9256,-7.0207,0;-.4337,.2487,0;.8679,1.0078,0;-5.6212,-4.2591,0;-6.9202,-3.5103,0;.8677,-2.0035,0;-8.2249,-5.7597,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-2.3425,-4.942,0;-2.8437,-4.0767,0;-3.2078,-5.4433,0;-3.709,-4.578,0;-4.0731,-5.9445,0;-4.5743,-5.0792,0;-2.1626,-2.7588,0;
Duplicates	CHEMBL5185753
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185753.sdf