CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190370_t0 (2532580)

Formula C₂₄H₁₇F₆N₅O₄

MW 553.43

InChIKey DKLLMQQGEIFTJD-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 7.6406

PSA 117.96

MR 128.855

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.25548

PM7_Total_Energy_ev -8079.58467

PM7_Electronic_Energy_ev -63666.22779

PM7_Dipole_Debye 12.81229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -2.195

PM7_COSMO_Area_square_ang 501.66

PM7_COSMO_Volue_cubic_ang 572.38

PM7_Electron_Affinity_ev 2.195

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 6.565

PM7_Global_Hardness_ev 3.2825

PM7_Global_Softness_ev 0.30464584920030463

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -0.820625

PM7_Electrophilicity_ev 4.5701456587966485

OPENEYE_Name ~{N}2,~{N}3-bis[4-methoxy-3-(trifluoromethyl)phenyl]-6-nitro-quinoxaline-2,3-diamine

SMILES c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)C(F)(F)F)OC)Nc4ccc(c(c4)C(F)(F)F)OC)[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1C(F)(F)F)Nc1nc2cc(ccc2nc1Nc1ccc(c(c1)C(F)(F)F)OC)[N](=O)O

InChI 1/C24H17F6N5O4/c1-38-19-7-3-12(9-15(19)23(25,26)27)31-21-22(34-18-11-14(35(36)37)5-6-17(18)33-21)32-13-4-8-20(39-2)16(10-13)24(28,29)30/h3-11H,1-2H3,(H,31,33)(H,32,34)/f/h31-32H

InChI_3D 1S/C24H18F6N5O4/c1-38-19-7-3-12(9-15(19)23(25,26)27)31-21-22(34-18-11-14(35(36)37)5-6-17(18)33-21)32-13-4-8-20(39-2)16(10-13)24(28,29)30/h3-11H,1-2H3,(H,31,33)(H,32,34)(H,36,37)

AuxInfo 1/1/N:21,22,2,3,4,1,5,6,7,8,9,14,15,16,10,11,12,13,17,18,19,20,23,24,34,35,36,37,38,39,27,28,25,26,29,30,31,32,33/E:(25,26,27)(28,29,30)(36,37)/F:m/E:m/CRV:35.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s7;s8;s1;s9d12;s2d7;s3d8;s4d9;s5d10;s6d11;;s19;;;s10;s11;s12d19;s13d20;s14s19;s15s20;s16;s29;d29;s17s21;s18s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,.5078,0;5.2065,2.0002,0;3.4731,-3.001,0;;5.2062,3.0054,0;3.473,-4.0062,0;3.4715,1.9997,0;5.2081,-3.0012,0;.8679,-1.5035,0;3.4712,3.0049,0;5.208,-4.0064,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3406,-2.5036,0;0,-1.0057,0;4.3386,3.5128,0;4.3404,-4.514,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2042,5.0131,0;3.4742,-6.0139,0;2.6036,3.5021,0;6.0754,-4.5039,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;4.3383,4.5128,0;4.3403,-5.514,0;3.1008,4.3697,0;2.1064,2.6345,0;1.736,3.9993,0;5.5779,-5.3714,0;6.573,-3.6365,0;6.9429,-5.0015,0;.8679,1.0078,0;5.6392,1.7497,0;3.0405,-2.7503,0;-.4337,.2487,0;5.6399,3.2542,0;3.0392,-4.2549,0;3.0389,1.749,0;5.6408,-2.7506,0;.8677,-2.0035,0;5.4543,4.5801,0;4.9541,5.446,0;5.6371,5.2632,0;3.2243,-5.5809,0;3.7242,-6.4469,0;3.0412,-6.2638,0;4.7725,.2525,0;4.7738,-1.2537,0;

Duplicates CHEMBL5190370_t0;CHEMBL5190370_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.sdf

Formula	C₂₄H₁₇F₆N₅O₄
MW	553.43
InChIKey	DKLLMQQGEIFTJD-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	7.6406
PSA	117.96
MR	128.855
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.25548
PM7_Total_Energy_ev	-8079.58467
PM7_Electronic_Energy_ev	-63666.22779
PM7_Dipole_Debye	12.81229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-2.195
PM7_COSMO_Area_square_ang	501.66
PM7_COSMO_Volue_cubic_ang	572.38
PM7_Electron_Affinity_ev	2.195
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	6.565
PM7_Global_Hardness_ev	3.2825
PM7_Global_Softness_ev	0.30464584920030463
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-0.820625
PM7_Electrophilicity_ev	4.5701456587966485
OPENEYE_Name	~{N}2,~{N}3-bis[4-methoxy-3-(trifluoromethyl)phenyl]-6-nitro-quinoxaline-2,3-diamine
SMILES	c1cc(cc2c1nc(c(n2)Nc3ccc(c(c3)C(F)(F)F)OC)Nc4ccc(c(c4)C(F)(F)F)OC)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1C(F)(F)F)Nc1nc2cc(ccc2nc1Nc1ccc(c(c1)C(F)(F)F)OC)[N](=O)O
InChI	1/C24H17F6N5O4/c1-38-19-7-3-12(9-15(19)23(25,26)27)31-21-22(34-18-11-14(35(36)37)5-6-17(18)33-21)32-13-4-8-20(39-2)16(10-13)24(28,29)30/h3-11H,1-2H3,(H,31,33)(H,32,34)/f/h31-32H
InChI_3D	1S/C24H18F6N5O4/c1-38-19-7-3-12(9-15(19)23(25,26)27)31-21-22(34-18-11-14(35(36)37)5-6-17(18)33-21)32-13-4-8-20(39-2)16(10-13)24(28,29)30/h3-11H,1-2H3,(H,31,33)(H,32,34)(H,36,37)
AuxInfo	1/1/N:21,22,2,3,4,1,5,6,7,8,9,14,15,16,10,11,12,13,17,18,19,20,23,24,34,35,36,37,38,39,27,28,25,26,29,30,31,32,33/E:(25,26,27)(28,29,30)(36,37)/F:m/E:m/CRV:35.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;s7;s8;s1;s9d12;s2d7;s3d8;s4d9;s5d10;s6d11;;s19;;;s10;s11;s12d19;s13d20;s14s19;s15s20;s16;s29;d29;s17s21;s18s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s27;s28;/rC:.8679,.5078,0;5.2065,2.0002,0;3.4731,-3.001,0;;5.2062,3.0054,0;3.473,-4.0062,0;3.4715,1.9997,0;5.2081,-3.0012,0;.8679,-1.5035,0;3.4712,3.0049,0;5.208,-4.0064,0;1.7358,0,0;1.7371,-1.0057,0;4.3391,1.5024,0;4.3406,-2.5036,0;0,-1.0057,0;4.3386,3.5128,0;4.3404,-4.514,0;3.4735,.0022,0;3.4748,-1.0035,0;5.2042,5.0131,0;3.4742,-6.0139,0;2.6036,3.5021,0;6.0754,-4.5039,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3394,.5024,0;4.3408,-1.5036,0;-.8653,-1.5069,0;-.8639,-2.5069,0;-1.732,-1.0082,0;4.3383,4.5128,0;4.3403,-5.514,0;3.1008,4.3697,0;2.1064,2.6345,0;1.736,3.9993,0;5.5779,-5.3714,0;6.573,-3.6365,0;6.9429,-5.0015,0;.8679,1.0078,0;5.6392,1.7497,0;3.0405,-2.7503,0;-.4337,.2487,0;5.6399,3.2542,0;3.0392,-4.2549,0;3.0389,1.749,0;5.6408,-2.7506,0;.8677,-2.0035,0;5.4543,4.5801,0;4.9541,5.446,0;5.6371,5.2632,0;3.2243,-5.5809,0;3.7242,-6.4469,0;3.0412,-6.2638,0;4.7725,.2525,0;4.7738,-1.2537,0;
Duplicates	CHEMBL5190370_t0;CHEMBL5190370_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190370_t0.sdf