CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187338 (2529241)

Formula C₂₀H₁₃Cl₄N₅

MW 465.17

InChIKey DDLIBHDQWSEAOE-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.69

logP 8.04

PSA 75.86

MR 123.07

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.86513

PM7_Total_Energy_ev -4629.40551

PM7_Electronic_Energy_ev -35767.08856

PM7_Dipole_Debye 7.47358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.672

PM7_COSMO_Area_square_ang 430.86

PM7_COSMO_Volue_cubic_ang 482.16

PM7_Electron_Affinity_ev 1.672

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 3.790711111111111

OPENEYE_Name ~{N}2,~{N}3-bis(3,4-dichlorophenyl)quinoxaline-2,3,6-triamine

SMILES c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)N

Canonical_SMILES Nc1ccc2c(c1)nc(c(n2)Nc1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Cl)Cl

InChI 1/C20H13Cl4N5/c21-13-4-2-11(8-15(13)23)26-19-20(27-12-3-5-14(22)16(24)9-12)29-18-7-10(25)1-6-17(18)28-19/h1-9H,25H2,(H,26,28)(H,27,29)/f/h26-27H

InChI_3D 1S/C20H13Cl4N5/c21-13-4-2-11(8-15(13)23)26-19-20(27-12-3-5-14(22)16(24)9-12)29-18-7-10(25)1-6-17(18)28-19/h1-9H,25H2,(H,26,28)(H,27,29)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,12,13,14,15,16,17,18,10,11,19,20,26,27,28,29,23,24,25,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNClClClClHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;s10d19;s11d20;s12;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s25;/rC:.8679,.5078,0;;3.4737,2.0035,0;5.2059,-3.005,0;3.469,3.0035,0;5.2102,-4.005,0;.8679,-1.5035,0;5.2088,2.0065,0;3.4708,-3.0074,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3391,1.5024,0;4.3406,-2.5036,0;4.3387,3.5076,0;4.3403,-4.5088,0;5.213,3.0117,0;3.4662,-4.0125,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;4.334,4.5076,0;4.3446,-5.5087,0;6.0781,3.5132,0;2.6008,-4.5137,0;.8679,1.0078,0;-.4337,.2487,0;3.0411,1.7527,0;5.6386,-2.7544,0;3.0352,3.2521,0;5.6439,-4.2538,0;.8677,-2.0035,0;5.6415,1.756,0;3.0382,-2.7567,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;4.7725,.2525,0;4.7738,-1.2537,0;

Duplicates CHEMBL5187338

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.sdf

Formula	C₂₀H₁₃Cl₄N₅
MW	465.17
InChIKey	DDLIBHDQWSEAOE-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.69
logP	8.04
PSA	75.86
MR	123.07
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.86513
PM7_Total_Energy_ev	-4629.40551
PM7_Electronic_Energy_ev	-35767.08856
PM7_Dipole_Debye	7.47358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.672
PM7_COSMO_Area_square_ang	430.86
PM7_COSMO_Volue_cubic_ang	482.16
PM7_Electron_Affinity_ev	1.672
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	3.790711111111111
OPENEYE_Name	~{N}2,~{N}3-bis(3,4-dichlorophenyl)quinoxaline-2,3,6-triamine
SMILES	c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)N
Canonical_SMILES	Nc1ccc2c(c1)nc(c(n2)Nc1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Cl)Cl
InChI	1/C20H13Cl4N5/c21-13-4-2-11(8-15(13)23)26-19-20(27-12-3-5-14(22)16(24)9-12)29-18-7-10(25)1-6-17(18)28-19/h1-9H,25H2,(H,26,28)(H,27,29)/f/h26-27H
InChI_3D	1S/C20H13Cl4N5/c21-13-4-2-11(8-15(13)23)26-19-20(27-12-3-5-14(22)16(24)9-12)29-18-7-10(25)1-6-17(18)28-19/h1-9H,25H2,(H,26,28)(H,27,29)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,12,13,14,15,16,17,18,10,11,19,20,26,27,28,29,23,24,25,21,22/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNClClClClHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;s10d19;s11d20;s12;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s25;/rC:.8679,.5078,0;;3.4737,2.0035,0;5.2059,-3.005,0;3.469,3.0035,0;5.2102,-4.005,0;.8679,-1.5035,0;5.2088,2.0065,0;3.4708,-3.0074,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;4.3391,1.5024,0;4.3406,-2.5036,0;4.3387,3.5076,0;4.3403,-4.5088,0;5.213,3.0117,0;3.4662,-4.0125,0;3.4735,.0022,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;4.3394,.5024,0;4.3408,-1.5036,0;4.334,4.5076,0;4.3446,-5.5087,0;6.0781,3.5132,0;2.6008,-4.5137,0;.8679,1.0078,0;-.4337,.2487,0;3.0411,1.7527,0;5.6386,-2.7544,0;3.0352,3.2521,0;5.6439,-4.2538,0;.8677,-2.0035,0;5.6415,1.756,0;3.0382,-2.7567,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;4.7725,.2525,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5187338
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187338.sdf