CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195068 (2537735)

Formula C₂₄H₁₉Cl₄N₅

MW 519.26

InChIKey CUBYQISYMXZAQT-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.99

logP 8.5418

PSA 53.08

MR 143.307

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.85356

PM7_Total_Energy_ev -5201.56177

PM7_Electronic_Energy_ev -43987.79946

PM7_Dipole_Debye 9.49078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.173

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 489.42

PM7_COSMO_Volue_cubic_ang 556.18

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.173

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 3.4917057151406343

OPENEYE_Name ~{N}2,~{N}3-bis(3,4-dichlorophenyl)-6-pyrrolidin-1-yl-quinoxaline-2,3-diamine

SMILES c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)N5CCCC5

Canonical_SMILES Clc1cc(ccc1Cl)Nc1nc2cc(ccc2nc1Nc1ccc(c(c1)Cl)Cl)N1CCCC1

InChI 1/C24H19Cl4N5/c25-17-6-3-14(11-19(17)27)29-23-24(30-15-4-7-18(26)20(28)12-15)32-22-13-16(5-8-21(22)31-23)33-9-1-2-10-33/h3-8,11-13H,1-2,9-10H2,(H,29,31)(H,30,32)/f/h29-30H

InChI_3D 1S/C24H19Cl4N5/c25-17-6-3-14(11-19(17)27)29-23-24(30-15-4-7-18(26)20(28)12-15)32-22-13-16(5-8-21(22)31-23)33-9-1-2-10-33/h3-8,11-13H,1-2,9-10H2,(H,29,31)(H,30,32)

AuxInfo 1/1/N:21,22,3,4,2,5,6,1,23,24,8,9,7,13,14,12,15,16,17,18,10,11,19,20,30,31,32,33,28,29,25,26,27/E:(1,2)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;;s21;s21;s22;s10d19;s11d20;s12s23s24;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/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;-2.4517,-1.8444,0;-1.951,-2.7117,0;-1.7806,-1.1031,0;-.9708,-2.506,0;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;-2.8565,-2.1378,0;-2.7856,-1.4722,0;-1.7973,-3.1875,0;-2.408,-2.9147,0;-2.1849,-.8089,0;-1.5311,-.6697,0;-.4708,-2.5066,0;-.9195,-3.0033,0;4.7725,.2525,0;4.7738,-1.2537,0;

Duplicates CHEMBL5195068

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.sdf

Formula	C₂₄H₁₉Cl₄N₅
MW	519.26
InChIKey	CUBYQISYMXZAQT-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.99
logP	8.5418
PSA	53.08
MR	143.307
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.85356
PM7_Total_Energy_ev	-5201.56177
PM7_Electronic_Energy_ev	-43987.79946
PM7_Dipole_Debye	9.49078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.173
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	489.42
PM7_COSMO_Volue_cubic_ang	556.18
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.173
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	3.4917057151406343
OPENEYE_Name	~{N}2,~{N}3-bis(3,4-dichlorophenyl)-6-pyrrolidin-1-yl-quinoxaline-2,3-diamine
SMILES	c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)N5CCCC5
Canonical_SMILES	Clc1cc(ccc1Cl)Nc1nc2cc(ccc2nc1Nc1ccc(c(c1)Cl)Cl)N1CCCC1
InChI	1/C24H19Cl4N5/c25-17-6-3-14(11-19(17)27)29-23-24(30-15-4-7-18(26)20(28)12-15)32-22-13-16(5-8-21(22)31-23)33-9-1-2-10-33/h3-8,11-13H,1-2,9-10H2,(H,29,31)(H,30,32)/f/h29-30H
InChI_3D	1S/C24H19Cl4N5/c25-17-6-3-14(11-19(17)27)29-23-24(30-15-4-7-18(26)20(28)12-15)32-22-13-16(5-8-21(22)31-23)33-9-1-2-10-33/h3-8,11-13H,1-2,9-10H2,(H,29,31)(H,30,32)
AuxInfo	1/1/N:21,22,3,4,2,5,6,1,23,24,8,9,7,13,14,12,15,16,17,18,10,11,19,20,30,31,32,33,28,29,25,26,27/E:(1,2)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNClClClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;;s21;s21;s22;s10d19;s11d20;s12s23s24;s13s19;s14s20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s28;s29;/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;-2.4517,-1.8444,0;-1.951,-2.7117,0;-1.7806,-1.1031,0;-.9708,-2.506,0;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;-2.8565,-2.1378,0;-2.7856,-1.4722,0;-1.7973,-3.1875,0;-2.408,-2.9147,0;-2.1849,-.8089,0;-1.5311,-.6697,0;-.4708,-2.5066,0;-.9195,-3.0033,0;4.7725,.2525,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5195068
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195068.sdf