CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194105_p7 (2536680)

Formula C₂₀H₂₄Cl₂N₇O₂

MW 465.36

InChIKey IPUQQXBHNNBVBU-NNYQNEONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7036

PSA 98.52

MR 123.486

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.96122

PM7_Total_Energy_ev -5199.71287

PM7_Electronic_Energy_ev -47085.22008

PM7_Dipole_Debye 18.02734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.075

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 432.65

PM7_COSMO_Volue_cubic_ang 532.48

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 11.075

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.5625

PM7_Electronigativity_ev 7.5625

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 8.141125444839858

OPENEYE_Name 2-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)NCC[NH+](C)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)NCC[NH+](C)C)Cl

InChI 1/C20H23Cl2N7O2/c1-29(2)9-8-24-20-26-11-25-19(28-20)12-6-5-7-23-18(12)27-17-15(21)13(30-3)10-14(31-4)16(17)22/h5-7,10-11H,8-9H2,1-4H3,(H,23,27)(H,24,25,26,28)/p+1/fC20H24Cl2N7O2/h24,27,29H/q+1

InChI_3D 1S/C20H23Cl2N7O2/c1-29(2)9-8-24-20-26-11-25-19(28-20)12-6-5-7-23-18(12)27-17-15(21)13(30-3)10-14(31-4)16(17)22/h5-7,10-11H,8-9H2,1-4H3,(H,23,27)(H,24,25,26,28)/p+1

AuxInfo 1/1/N:15,16,17,18,1,2,4,19,20,3,5,6,8,9,10,11,7,12,13,14,30,31,21,26,22,23,25,24,27,28,29/E:(1,2)(3,4)(13,14)(15,16)(21,22)(30,31)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;;d3;s3;d7s8;s7d9;d6;s6;;;;;;;s19;d4s12;d5s13;s5d14;d13s14;s7s12;s14s19;s15s16s20;s8s17;s9s18;s10;s11;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;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;4.6815,-4.8829,0;6.0491,-4.5229,0;4.3464,4.4874,0;-.8527,4.5231,0;3.4577,-3.0114,0;4.3215,-3.5152,0;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;5.1853,-4.019,0;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;3.9006,.2443,0;4.2496,-4.631,0;5.1134,-5.1348,0;4.4296,-5.3148,0;5.7972,-4.9548,0;6.301,-4.0909,0;6.481,-4.7748,0;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;3.2058,-3.4433,0;3.7096,-2.5795,0;4.0696,-3.9472,0;4.5734,-3.0833,0;2.1673,1.7489,0;2.1597,-2.7557,0;5.4372,-3.5871,0;

Duplicates CHEMBL5194105_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.sdf

Formula	C₂₀H₂₄Cl₂N₇O₂
MW	465.36
InChIKey	IPUQQXBHNNBVBU-NNYQNEONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7036
PSA	98.52
MR	123.486
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.96122
PM7_Total_Energy_ev	-5199.71287
PM7_Electronic_Energy_ev	-47085.22008
PM7_Dipole_Debye	18.02734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.075
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	432.65
PM7_COSMO_Volue_cubic_ang	532.48
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	11.075
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.5625
PM7_Electronigativity_ev	7.5625
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	8.141125444839858
OPENEYE_Name	2-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)NCC[NH+](C)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)NCC[NH+](C)C)Cl
InChI	1/C20H23Cl2N7O2/c1-29(2)9-8-24-20-26-11-25-19(28-20)12-6-5-7-23-18(12)27-17-15(21)13(30-3)10-14(31-4)16(17)22/h5-7,10-11H,8-9H2,1-4H3,(H,23,27)(H,24,25,26,28)/p+1/fC20H24Cl2N7O2/h24,27,29H/q+1
InChI_3D	1S/C20H23Cl2N7O2/c1-29(2)9-8-24-20-26-11-25-19(28-20)12-6-5-7-23-18(12)27-17-15(21)13(30-3)10-14(31-4)16(17)22/h5-7,10-11H,8-9H2,1-4H3,(H,23,27)(H,24,25,26,28)/p+1
AuxInfo	1/1/N:15,16,17,18,1,2,4,19,20,3,5,6,8,9,10,11,7,12,13,14,30,31,21,26,22,23,25,24,27,28,29/E:(1,2)(3,4)(13,14)(15,16)(21,22)(30,31)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s2;;d3;s3;d7s8;s7d9;d6;s6;;;;;;;s19;d4s12;d5s13;s5d14;d13s14;s7s12;s14s19;s15s16s20;s8s17;s9s18;s10;s11;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;s27;/rC:-.8675,.4975,0;;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;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;4.6815,-4.8829,0;6.0491,-4.5229,0;4.3464,4.4874,0;-.8527,4.5231,0;3.4577,-3.0114,0;4.3215,-3.5152,0;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;5.1853,-4.019,0;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;3.9006,.2443,0;4.2496,-4.631,0;5.1134,-5.1348,0;4.4296,-5.3148,0;5.7972,-4.9548,0;6.301,-4.0909,0;6.481,-4.7748,0;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;3.2058,-3.4433,0;3.7096,-2.5795,0;4.0696,-3.9472,0;4.5734,-3.0833,0;2.1673,1.7489,0;2.1597,-2.7557,0;5.4372,-3.5871,0;
Duplicates	CHEMBL5194105_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194105_p7.sdf