CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193739 (2536277)

Formula C₂₀H₁₈Cl₂N₈O₂

MW 473.32

InChIKey LXWCNGJWJAULSZ-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 4.6243

PSA 111.9

MR 122.196

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.43378

PM7_Total_Energy_ev -5310.2019

PM7_Electronic_Energy_ev -46656.60983

PM7_Dipole_Debye 2.45974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 423.12

PM7_COSMO_Volue_cubic_ang 513.88

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.1394773032050423

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

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)C)Cl

InChI 1/C20H18Cl2N8O2/c1-30-9-11(8-26-30)27-20-25-10-24-19(29-20)12-5-4-6-23-18(12)28-17-15(21)13(31-2)7-14(32-3)16(17)22/h4-10H,1-3H3,(H,23,28)(H,24,25,27,29)/f/h27-28H

InChI_3D 1S/C20H18Cl2N8O2/c1-30-9-11(8-26-30)27-20-25-10-24-19(29-20)12-5-4-6-23-18(12)28-17-15(21)13(31-2)7-14(32-3)16(17)22/h4-10H,1-3H3,(H,23,28)(H,24,25,27,29)

AuxInfo 1/1/N:18,19,20,1,2,4,3,5,6,7,9,8,11,12,13,14,10,15,16,17,31,32,21,23,24,22,28,27,25,26,29,30/E:(2,3)(13,14)(15,16)(21,22)(31,32)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s5d6;;d3;s3;d10s11;s10d12;d8;s8;;;;;d4s15;d5;d7s16;s7d17;d16s17;s6s18s22;s10s15;s9s17;s11s19;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s27;s28;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.5591,-4.0062,0;4.3749,-2.6093,0;3.4679,-.0063,0;.8675,.4975,0;3.4577,-3.0114,0;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;6.0376,-3.2556,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;4.5357,-4.2232,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;5.0426,-3.3558,0;1.735,2.0001,0;2.5938,-2.5076,0;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;1.7565,5.5052,0;-1.3012,1.7514,0;3.1855,-4.3385,0;4.481,-2.1207,0;3.9006,.2443,0;6.0877,-3.7531,0;5.9875,-2.7581,0;6.5351,-3.2055,0;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 CHEMBL5193739

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.sdf

Formula	C₂₀H₁₈Cl₂N₈O₂
MW	473.32
InChIKey	LXWCNGJWJAULSZ-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	4.6243
PSA	111.9
MR	122.196
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.43378
PM7_Total_Energy_ev	-5310.2019
PM7_Electronic_Energy_ev	-46656.60983
PM7_Dipole_Debye	2.45974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	423.12
PM7_COSMO_Volue_cubic_ang	513.88
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.1394773032050423
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(1-methylpyrazol-4-yl)-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4cnn(c4)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1cnn(c1)C)Cl
InChI	1/C20H18Cl2N8O2/c1-30-9-11(8-26-30)27-20-25-10-24-19(29-20)12-5-4-6-23-18(12)28-17-15(21)13(31-2)7-14(32-3)16(17)22/h4-10H,1-3H3,(H,23,28)(H,24,25,27,29)/f/h27-28H
InChI_3D	1S/C20H18Cl2N8O2/c1-30-9-11(8-26-30)27-20-25-10-24-19(29-20)12-5-4-6-23-18(12)28-17-15(21)13(31-2)7-14(32-3)16(17)22/h4-10H,1-3H3,(H,23,28)(H,24,25,27,29)
AuxInfo	1/1/N:18,19,20,1,2,4,3,5,6,7,9,8,11,12,13,14,10,15,16,17,31,32,21,23,24,22,28,27,25,26,29,30/E:(2,3)(13,14)(15,16)(21,22)(31,32)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s2;s5d6;;d3;s3;d10s11;s10d12;d8;s8;;;;;d4s15;d5;d7s16;s7d17;d16s17;s6s18s22;s10s15;s9s17;s11s19;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s27;s28;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.5591,-4.0062,0;4.3749,-2.6093,0;3.4679,-.0063,0;.8675,.4975,0;3.4577,-3.0114,0;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;6.0376,-3.2556,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;4.5357,-4.2232,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;5.0426,-3.3558,0;1.735,2.0001,0;2.5938,-2.5076,0;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;1.7565,5.5052,0;-1.3012,1.7514,0;3.1855,-4.3385,0;4.481,-2.1207,0;3.9006,.2443,0;6.0877,-3.7531,0;5.9875,-2.7581,0;6.5351,-3.2055,0;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	CHEMBL5193739
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193739.sdf