CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192145 (2534508)

Formula C₂₈H₂₂ClF₃N₄O

MW 522.96

InChIKey PLMDECQTWZKMDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.62

logP 7.8564

PSA 51.44

MR 140.854

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.52221

PM7_Total_Energy_ev -6438.77749

PM7_Electronic_Energy_ev -54547.89935

PM7_Dipole_Debye 5.34933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 495.43

PM7_COSMO_Volue_cubic_ang 578.45

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 6.763

PM7_Global_Hardness_ev 3.3815

PM7_Global_Softness_ev 0.2957267484844004

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -0.845375

PM7_Electrophilicity_ev 3.3088319163093303

OPENEYE_Name (3~{E})-5-(4-chlorophenyl)-3-isopropylimino-~{N}-[4-(trifluoromethoxy)phenyl]phenazin-2-amine

SMILES c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)OC(F)(F)F

Canonical_SMILES Clc1ccc(cc1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F

InChI 1/C28H22ClF3N4O/c1-17(2)33-24-16-27-25(15-23(24)34-19-9-13-21(14-10-19)37-28(30,31)32)35-22-5-3-4-6-26(22)36(27)20-11-7-18(29)8-12-20/h3-17,34H,1-2H3

InChI_3D 1S/C28H22ClF3N4O/c1-17(2)33-24-16-27-25(15-23(24)34-19-9-13-21(14-10-19)37-28(30,31)32)35-22-5-3-4-6-26(22)36(27)20-11-7-18(29)8-12-20/h3-17,34H,1-2H3/b33-24+

AuxInfo 1/0/N:25,26,1,2,3,4,11,12,7,8,5,6,9,10,20,19,27,18,16,14,17,13,22,24,23,15,21,28,37,34,35,36,30,32,29,31,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)(30,31,32)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;s25s26;;s13d23;w24s27;s14s15s21;s16s22;s17s28;s28;s28;s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.725,4.7627,0;3.46,4.7673,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5912,5.2727,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.0824,2.5078,0;6.9414,-6.5118,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;6.0759,-6.011,0;7.4422,-5.6463,0;6.4405,-7.3773,0;7.8069,-7.0127,0;2.5885,6.2727,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2906,5.0102,0;3.8931,5.0172,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;6.0827,3.0078,0;6.5146,-.251,0;

Duplicates CHEMBL5192145

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.sdf

Formula	C₂₈H₂₂ClF₃N₄O
MW	522.96
InChIKey	PLMDECQTWZKMDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.62
logP	7.8564
PSA	51.44
MR	140.854
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.52221
PM7_Total_Energy_ev	-6438.77749
PM7_Electronic_Energy_ev	-54547.89935
PM7_Dipole_Debye	5.34933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	495.43
PM7_COSMO_Volue_cubic_ang	578.45
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	6.763
PM7_Global_Hardness_ev	3.3815
PM7_Global_Softness_ev	0.2957267484844004
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-0.845375
PM7_Electrophilicity_ev	3.3088319163093303
OPENEYE_Name	(3~{E})-5-(4-chlorophenyl)-3-isopropylimino-~{N}-[4-(trifluoromethoxy)phenyl]phenazin-2-amine
SMILES	c1ccc2c(c1)nc-3cc(c(=NC(C)C)cc3n2c4ccc(cc4)Cl)Nc5ccc(cc5)OC(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)n1c2c/c(=NC(C)C)/c(cc2nc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F
InChI	1/C28H22ClF3N4O/c1-17(2)33-24-16-27-25(15-23(24)34-19-9-13-21(14-10-19)37-28(30,31)32)35-22-5-3-4-6-26(22)36(27)20-11-7-18(29)8-12-20/h3-17,34H,1-2H3
InChI_3D	1S/C28H22ClF3N4O/c1-17(2)33-24-16-27-25(15-23(24)34-19-9-13-21(14-10-19)37-28(30,31)32)35-22-5-3-4-6-26(22)36(27)20-11-7-18(29)8-12-20/h3-17,34H,1-2H3/b33-24+
AuxInfo	1/0/N:25,26,1,2,3,4,11,12,7,8,5,6,9,10,20,19,27,18,16,14,17,13,22,24,23,15,21,28,37,34,35,36,30,32,29,31,33/E:(1,2)(7,8)(9,10)(11,12)(13,14)(30,31,32)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d7;s8;d5;s6;d3;s5d6;d4s13;s7d8;s9d10;s11d12;;;d19;d20;s20s21;s19s22;;;s25s26;;s13d23;w24s27;s14s15s21;s16s22;s17s28;s28;s28;s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s25;s25;s25;s26;s26;s26;s27;s32;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;1.7277,3.7575,0;3.4627,3.7621,0;6.9466,-2.7489,0;5.2116,-2.7472,0;6.9456,-3.7541,0;5.2106,-3.7524,0;1.725,4.7627,0;3.46,4.7673,0;1.7371,0,0;2.5965,3.2623,0;1.7358,1.0056,0;6.0796,-2.2506,0;6.0776,-4.261,0;2.5912,5.2727,0;4.3415,1.5149,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2158,.0003,0;3.4738,-.0003,0;5.2154,1.0084,0;7.0824,2.5072,0;5.0824,2.5085,0;6.0824,2.5078,0;6.9414,-6.5118,0;2.6038,-.4989,0;6.0817,1.5078,0;2.6012,1.5123,0;6.0813,-.5006,0;6.0759,-6.011,0;7.4422,-5.6463,0;6.4405,-7.3773,0;7.8069,-7.0127,0;2.5885,6.2727,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;1.2957,3.5057,0;3.896,3.5126,0;7.3795,-2.4987,0;4.7792,-2.4961,0;7.3791,-4.0033,0;4.7766,-4.0007,0;1.2906,5.0102,0;3.8931,5.0172,0;4.3406,2.0149,0;4.3417,-1.0013,0;7.0827,3.0072,0;7.0821,2.0072,0;7.5824,2.5069,0;5.0821,2.0085,0;5.0827,3.0085,0;4.5824,2.5088,0;6.0827,3.0078,0;6.5146,-.251,0;
Duplicates	CHEMBL5192145
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192145.sdf