CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186185 (2528012)

Formula C₂₇H₂₃Cl₄N₅O

MW 575.32

InChIKey XPORXYGLIWJMAN-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.71

logP 9.4684

PSA 78.94

MR 154.899

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.45754

PM7_Total_Energy_ev -5920.37715

PM7_Electronic_Energy_ev -52132.58786

PM7_Dipole_Debye 6.37704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 545.37

PM7_COSMO_Volue_cubic_ang 621.43

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 6.893

PM7_Global_Hardness_ev 3.4465

PM7_Global_Softness_ev 0.2901494269548818

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -0.861625

PM7_Electrophilicity_ev 4.01310608588423

OPENEYE_Name ~{N}-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]cyclohexanecarboxamide

SMILES c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)NC(=O)C5CCCCC5

Canonical_SMILES O=C(C1CCCCC1)Nc1ccc2c(c1)nc(c(n2)Nc1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Cl)Cl

InChI 1/C27H23Cl4N5O/c28-19-9-6-16(12-21(19)30)32-25-26(33-17-7-10-20(29)22(31)13-17)36-24-14-18(8-11-23(24)35-25)34-27(37)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,32,35)(H,33,36)(H,34,37)/f/h32-34H

InChI_3D 1S/C27H23Cl4N5O/c28-19-9-6-16(12-21(19)30)32-25-26(33-17-7-10-20(29)22(31)13-17)36-24-14-18(8-11-23(24)35-25)34-27(37)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,32,35)(H,33,36)(H,34,37)

AuxInfo 1/1/N:22,23,24,25,26,3,4,2,5,6,1,8,9,7,27,13,14,12,15,16,17,18,10,11,19,20,21,34,35,36,37,30,31,32,28,29,33/E:(2,3)(4,5)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;;;s22;s22;s23;s24;s21s25s26;s10d19;s11d20;s13s19;s14s20;s12s21;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;/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;-.8639,-2.5069,0;-3.0594,-5.2756,0;-2.0746,-5.1014,0;-3.707,-4.5135,0;-1.734,-4.1557,0;-3.3664,-3.5678,0;-2.3782,-3.3841,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;.0028,-3.0057,0;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;-3.4913,-5.5274,0;-2.8872,-5.745,0;-2.0739,-5.6014,0;-1.582,-5.1871,0;-4.1411,-4.2654,0;-4.0264,-4.8983,0;-1.3007,-4.4051,0;-1.4124,-3.7728,0;-3.3701,-3.0678,0;-3.8593,-3.4836,0;-2.5517,-2.9152,0;4.7725,.2525,0;4.7738,-1.2537,0;-1.2987,-1.2575,0;

Duplicates CHEMBL5186185

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.sdf

Formula	C₂₇H₂₃Cl₄N₅O
MW	575.32
InChIKey	XPORXYGLIWJMAN-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.71
logP	9.4684
PSA	78.94
MR	154.899
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.45754
PM7_Total_Energy_ev	-5920.37715
PM7_Electronic_Energy_ev	-52132.58786
PM7_Dipole_Debye	6.37704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	545.37
PM7_COSMO_Volue_cubic_ang	621.43
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	6.893
PM7_Global_Hardness_ev	3.4465
PM7_Global_Softness_ev	0.2901494269548818
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-0.861625
PM7_Electrophilicity_ev	4.01310608588423
OPENEYE_Name	~{N}-[2,3-bis(3,4-dichloroanilino)quinoxalin-6-yl]cyclohexanecarboxamide
SMILES	c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)Cl)Cl)Nc4ccc(c(c4)Cl)Cl)NC(=O)C5CCCCC5
Canonical_SMILES	O=C(C1CCCCC1)Nc1ccc2c(c1)nc(c(n2)Nc1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)Cl)Cl
InChI	1/C27H23Cl4N5O/c28-19-9-6-16(12-21(19)30)32-25-26(33-17-7-10-20(29)22(31)13-17)36-24-14-18(8-11-23(24)35-25)34-27(37)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,32,35)(H,33,36)(H,34,37)/f/h32-34H
InChI_3D	1S/C27H23Cl4N5O/c28-19-9-6-16(12-21(19)30)32-25-26(33-17-7-10-20(29)22(31)13-17)36-24-14-18(8-11-23(24)35-25)34-27(37)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,32,35)(H,33,36)(H,34,37)
AuxInfo	1/1/N:22,23,24,25,26,3,4,2,5,6,1,8,9,7,27,13,14,12,15,16,17,18,10,11,19,20,21,34,35,36,37,30,31,32,28,29,33/E:(2,3)(4,5)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1;s7d10;s2d7;s3d8;s4d9;s5;s6;s8d15;s9d16;;s19;;;s22;s22;s23;s24;s21s25s26;s10d19;s11d20;s13s19;s14s20;s12s21;d21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s31;s32;/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;-.8639,-2.5069,0;-3.0594,-5.2756,0;-2.0746,-5.1014,0;-3.707,-4.5135,0;-1.734,-4.1557,0;-3.3664,-3.5678,0;-2.3782,-3.3841,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;.0028,-3.0057,0;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;-3.4913,-5.5274,0;-2.8872,-5.745,0;-2.0739,-5.6014,0;-1.582,-5.1871,0;-4.1411,-4.2654,0;-4.0264,-4.8983,0;-1.3007,-4.4051,0;-1.4124,-3.7728,0;-3.3701,-3.0678,0;-3.8593,-3.4836,0;-2.5517,-2.9152,0;4.7725,.2525,0;4.7738,-1.2537,0;-1.2987,-1.2575,0;
Duplicates	CHEMBL5186185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186185.sdf