CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192775 (2535204)

Formula C₂₄H₂₃Cl₂N₇O₂

MW 512.4

InChIKey UHSSCCISGNEPIV-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

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 4.05

logP 5.9568

PSA 97.32

MR 139.356

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.4447

PM7_Total_Energy_ev -5683.55044

PM7_Electronic_Energy_ev -55549.16315

PM7_Dipole_Debye 6.64127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 423.36

PM7_COSMO_Volue_cubic_ang 585.62

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 6.804

PM7_Global_Hardness_ev 3.402

PM7_Global_Softness_ev 0.29394473838918284

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -0.8505

PM7_Electrophilicity_ev 2.955064079952969

OPENEYE_Name ~{N}1-[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]-~{N}4,~{N}4-dimethyl-benzene-1,4-diamine

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N(C)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N(C)C)Cl

InChI 1/C24H23Cl2N7O2/c1-33(2)15-9-7-14(8-10-15)30-24-29-13-28-23(32-24)16-6-5-11-27-22(16)31-21-19(25)17(34-3)12-18(35-4)20(21)26/h5-13H,1-4H3,(H,27,31)(H,28,29,30,32)/f/h30-31H

InChI_3D 1S/C24H23Cl2N7O2/c1-33(2)15-9-7-14(8-10-15)30-24-29-13-28-23(32-24)16-6-5-11-27-22(16)31-21-19(25)17(34-3)12-18(35-4)20(21)26/h5-13H,1-4H3,(H,27,31)(H,28,29,30,32)

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,8,7,9,11,12,10,14,15,16,17,13,18,19,20,34,35,25,26,27,30,29,28,31,32,33/E:(1,2)(3,4)(7,8)(9,10)(17,18)(19,20)(25,26)(34,35)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;;;d8s18;d9s19;s9d20;d19s20;s13s18;s11s20;s12s21s22;s14s23;s15s24;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-.8675,.4975,0;;3.4504,-4.0114,0;4.3245,-2.5127,0;4.3187,-4.5179,0;5.1928,-3.0191,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;3.4577,-3.0114,0;5.1943,-4.0243,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;6.0537,-5.5281,0;6.9263,-4.0319,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;1.735,2.0001,0;2.5938,-2.5076,0;6.0581,-4.5281,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;3.0159,-4.2589,0;4.3259,-2.0127,0;4.315,-5.0179,0;5.6261,-2.7698,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;5.5537,-5.5259,0;6.5537,-5.5303,0;6.0515,-6.0281,0;7.1744,-4.466,0;6.6782,-3.5978,0;7.3604,-3.7838,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;2.1597,-2.7557,0;

Duplicates CHEMBL5192775

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.sdf

Formula	C₂₄H₂₃Cl₂N₇O₂
MW	512.4
InChIKey	UHSSCCISGNEPIV-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
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	4.05
logP	5.9568
PSA	97.32
MR	139.356
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.4447
PM7_Total_Energy_ev	-5683.55044
PM7_Electronic_Energy_ev	-55549.16315
PM7_Dipole_Debye	6.64127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	423.36
PM7_COSMO_Volue_cubic_ang	585.62
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	6.804
PM7_Global_Hardness_ev	3.402
PM7_Global_Softness_ev	0.29394473838918284
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-0.8505
PM7_Electrophilicity_ev	2.955064079952969
OPENEYE_Name	~{N}1-[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]-~{N}4,~{N}4-dimethyl-benzene-1,4-diamine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N(C)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N(C)C)Cl
InChI	1/C24H23Cl2N7O2/c1-33(2)15-9-7-14(8-10-15)30-24-29-13-28-23(32-24)16-6-5-11-27-22(16)31-21-19(25)17(34-3)12-18(35-4)20(21)26/h5-13H,1-4H3,(H,27,31)(H,28,29,30,32)/f/h30-31H
InChI_3D	1S/C24H23Cl2N7O2/c1-33(2)15-9-7-14(8-10-15)30-24-29-13-28-23(32-24)16-6-5-11-27-22(16)31-21-19(25)17(34-3)12-18(35-4)20(21)26/h5-13H,1-4H3,(H,27,31)(H,28,29,30,32)
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,8,7,9,11,12,10,14,15,16,17,13,18,19,20,34,35,25,26,27,30,29,28,31,32,33/E:(1,2)(3,4)(7,8)(9,10)(17,18)(19,20)(25,26)(34,35)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;;;d8s18;d9s19;s9d20;d19s20;s13s18;s11s20;s12s21s22;s14s23;s15s24;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-.8675,.4975,0;;3.4504,-4.0114,0;4.3245,-2.5127,0;4.3187,-4.5179,0;5.1928,-3.0191,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;3.4577,-3.0114,0;5.1943,-4.0243,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;6.0537,-5.5281,0;6.9263,-4.0319,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;1.735,2.0001,0;2.5938,-2.5076,0;6.0581,-4.5281,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;3.0159,-4.2589,0;4.3259,-2.0127,0;4.315,-5.0179,0;5.6261,-2.7698,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;5.5537,-5.5259,0;6.5537,-5.5303,0;6.0515,-6.0281,0;7.1744,-4.466,0;6.6782,-3.5978,0;7.3604,-3.7838,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;2.1597,-2.7557,0;
Duplicates	CHEMBL5192775
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192775.sdf