CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197492_p0 (2540358)

Formula C₂₄H₂₆ClN₉O

MW 491.98

InChIKey HAHJROMRBNGDOS-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.3646

PSA 105.91

MR 139.426

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.74818

PM7_Total_Energy_ev -5533.54103

PM7_Electronic_Energy_ev -50416.29647

PM7_Dipole_Debye 6.30176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.211

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 489.18

PM7_COSMO_Volue_cubic_ang 566.8

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.211

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 2.777485756918068

OPENEYE_Name 5-chloro-~{N}2-[4-[(1-methyl-4-piperidyl)oxy]phenyl]-~{N}4-[2-(2-methyltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2nnn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CCN(CC5)C)Cl

Canonical_SMILES CN1CCC(CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nnn(n1)C)Cl

InChI 1/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)23(29-24)28-21-6-4-3-5-19(21)22-30-32-34(2)31-22/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/f/h27-28H

InChI_3D 1S/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)23(29-24)28-21-6-4-3-5-19(21)22-30-32-34(2)31-22/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)

AuxInfo 1/1/N:24,23,1,2,3,4,5,6,7,8,18,19,20,21,9,11,13,22,10,14,12,16,15,17,35,25,33,32,26,27,28,29,31,30,34/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;s18;s19;s18s19;;;s9d17;d15s17;s16;d16;d27;s23s28s29;s20s21s24;s12s15;s11s17;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s32;s33;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;4.9813,1.1232,0;4.1095,-.3768,0;5.8504,.6181,0;4.9786,-.8819,0;0,1.0051,0;1.7394,-3.0027,0;4.1153,.6232,0;1.7334,-1.9976,0;5.8534,-.387,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;8.8781,.7478,0;8.5736,-.9603,0;9.8677,.5714,0;9.5632,-1.1367,0;8.2361,-.0189,0;-1.7035,-3.7477,0;11.1997,-.5473,0;.8674,1.5126,0;1.7348,0,0;.7763,-4.5004,0;-.0391,-3.0982,0;-.2026,-4.712,0;-.7084,-3.8474,0;10.2152,-.3718,0;.8674,-1.4976,0;2.6023,1.5026,0;6.718,-.8895,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;4.982,1.6232,0;3.6754,-.6249,0;6.2834,.8682,0;4.9756,-1.3819,0;-.4337,1.2538,0;8.4451,.9978,0;9.0496,1.2175,0;8.5721,-1.4603,0;8.0808,-1.0452,0;9.8677,1.0714,0;10.3599,.6592,0;9.9947,-1.3892,0;9.3903,-1.6059,0;7.915,.3644,0;-1.6536,-3.2502,0;-1.7533,-4.2452,0;-2.201,-3.6978,0;11.2875,-.0551,0;11.112,-1.0396,0;11.692,-.6351,0;.4344,-1.7476,0;2.6037,2.0026,0;

Duplicates CHEMBL5197492_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.sdf

Formula	C₂₄H₂₆ClN₉O
MW	491.98
InChIKey	HAHJROMRBNGDOS-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.3646
PSA	105.91
MR	139.426
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.74818
PM7_Total_Energy_ev	-5533.54103
PM7_Electronic_Energy_ev	-50416.29647
PM7_Dipole_Debye	6.30176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.211
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	489.18
PM7_COSMO_Volue_cubic_ang	566.8
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.211
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	2.777485756918068
OPENEYE_Name	5-chloro-~{N}2-[4-[(1-methyl-4-piperidyl)oxy]phenyl]-~{N}4-[2-(2-methyltetrazol-5-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nnn(n2)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCC(CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nnn(n1)C)Cl
InChI	1/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)23(29-24)28-21-6-4-3-5-19(21)22-30-32-34(2)31-22/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)/f/h27-28H
InChI_3D	1S/C24H26ClN9O/c1-33-13-11-18(12-14-33)35-17-9-7-16(8-10-17)27-24-26-15-20(25)23(29-24)28-21-6-4-3-5-19(21)22-30-32-34(2)31-22/h3-10,15,18H,11-14H2,1-2H3,(H2,26,27,28,29)
AuxInfo	1/1/N:24,23,1,2,3,4,5,6,7,8,18,19,20,21,9,11,13,22,10,14,12,16,15,17,35,25,33,32,26,27,28,29,31,30,34/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;s18;s19;s18s19;;;s9d17;d15s17;s16;d16;d27;s23s28s29;s20s21s24;s12s15;s11s17;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s32;s33;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;4.9813,1.1232,0;4.1095,-.3768,0;5.8504,.6181,0;4.9786,-.8819,0;0,1.0051,0;1.7394,-3.0027,0;4.1153,.6232,0;1.7334,-1.9976,0;5.8534,-.387,0;;.8674,-.4976,0;.8748,-3.5053,0;1.7348,1.0051,0;8.8781,.7478,0;8.5736,-.9603,0;9.8677,.5714,0;9.5632,-1.1367,0;8.2361,-.0189,0;-1.7035,-3.7477,0;11.1997,-.5473,0;.8674,1.5126,0;1.7348,0,0;.7763,-4.5004,0;-.0391,-3.0982,0;-.2026,-4.712,0;-.7084,-3.8474,0;10.2152,-.3718,0;.8674,-1.4976,0;2.6023,1.5026,0;6.718,-.8895,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;4.982,1.6232,0;3.6754,-.6249,0;6.2834,.8682,0;4.9756,-1.3819,0;-.4337,1.2538,0;8.4451,.9978,0;9.0496,1.2175,0;8.5721,-1.4603,0;8.0808,-1.0452,0;9.8677,1.0714,0;10.3599,.6592,0;9.9947,-1.3892,0;9.3903,-1.6059,0;7.915,.3644,0;-1.6536,-3.2502,0;-1.7533,-4.2452,0;-2.201,-3.6978,0;11.2875,-.0551,0;11.112,-1.0396,0;11.692,-.6351,0;.4344,-1.7476,0;2.6037,2.0026,0;
Duplicates	CHEMBL5197492_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197492_p0.sdf