CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192037_p7 (2534395)

Formula C₂₆H₃₀ClN₈O

MW 506.03

InChIKey XDMLMBQXLNEPAT-OGAGMWCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 4.12

logP 5.4922

PSA 94.22

MR 147.56

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.67076

PM7_Total_Energy_ev -5641.8647

PM7_Electronic_Energy_ev -53365.13433

PM7_Dipole_Debye 31.77839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 509.73

PM7_COSMO_Volue_cubic_ang 596.69

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 5.929

PM7_Global_Hardness_ev 2.9645

PM7_Global_Softness_ev 0.33732501264968795

PM7_Chemical_Potential_ev -6.9165

PM7_Electronigativity_ev 6.9165

PM7_Back_Donation_Energy_ev -0.741125

PM7_Electrophilicity_ev 8.068472297183336

OPENEYE_Name 5-chloro-~{N}4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-~{N}2-[4-(1-methylpiperidin-1-ium-4-yl)oxyphenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CC[NH+](CC5)C)Cl

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl

InChI 1/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1/fC26H30ClN8O/h30-31,34H/q+1

InChI_3D 1S/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1

AuxInfo 1/1/N:24,26,25,1,2,3,4,5,6,7,8,19,20,21,22,9,17,11,13,23,10,14,12,16,15,18,36,27,29,34,33,28,30,32,31,35/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;;s19;s20;s19s20;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s21s22s26;s12s15;s11s18;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;s32;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;;.8674,-.4976,0;.8748,-3.5053,0;-.7066,-3.8455,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;-2.4473,-3.6649,0;-.6145,-5.6264,0;6.3474,9.1362,0;.8674,1.5126,0;1.7348,0,0;-.0408,-3.0995,0;.7743,-4.5018,0;-.2079,-4.7128,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;-2.3957,-3.1676,0;-2.4989,-4.1623,0;-2.9446,-3.6133,0;-.1577,-5.8297,0;-1.0713,-5.4231,0;-.8177,-6.0832,0;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;

Duplicates CHEMBL5192037_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.sdf

Formula	C₂₆H₃₀ClN₈O
MW	506.03
InChIKey	XDMLMBQXLNEPAT-OGAGMWCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	4.12
logP	5.4922
PSA	94.22
MR	147.56
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.67076
PM7_Total_Energy_ev	-5641.8647
PM7_Electronic_Energy_ev	-53365.13433
PM7_Dipole_Debye	31.77839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	509.73
PM7_COSMO_Volue_cubic_ang	596.69
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	5.929
PM7_Global_Hardness_ev	2.9645
PM7_Global_Softness_ev	0.33732501264968795
PM7_Chemical_Potential_ev	-6.9165
PM7_Electronigativity_ev	6.9165
PM7_Back_Donation_Energy_ev	-0.741125
PM7_Electrophilicity_ev	8.068472297183336
OPENEYE_Name	5-chloro-~{N}4-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-~{N}2-[4-(1-methylpiperidin-1-ium-4-yl)oxyphenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)c2nc(n(n2)C)C)Nc3c(cnc(n3)Nc4ccc(cc4)OC5CC[NH+](CC5)C)Cl
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1c1nn(c(n1)C)C)Cl
InChI	1/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1/fC26H30ClN8O/h30-31,34H/q+1
InChI_3D	1S/C26H29ClN8O/c1-17-29-24(33-35(17)3)21-6-4-5-7-23(21)31-25-22(27)16-28-26(32-25)30-18-8-10-19(11-9-18)36-20-12-14-34(2)15-13-20/h4-11,16,20H,12-15H2,1-3H3,(H2,28,30,31,32)/p+1
AuxInfo	1/1/N:24,26,25,1,2,3,4,5,6,7,8,19,20,21,22,9,17,11,13,23,10,14,12,16,15,18,36,27,29,34,33,28,30,32,31,35/E:(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;s5d6;d4s10;s7d8;d9;s14;s10;;;;;s19;s20;s19s20;s17;;;s9d18;d15s18;s16d17;d16;s17s25s30;s21s22s26;s12s15;s11s18;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;s32;/rC:3.4745,-3.0028,0;3.4774,-2.0028,0;2.6099,-3.5053,0;2.6069,-1.5002,0;3.4741,2.9976,0;1.7391,3.0026,0;3.477,4.0028,0;1.742,4.0078,0;0,1.0051,0;1.7394,-3.0027,0;2.6052,2.5026,0;1.7334,-1.9976,0;2.611,4.513,0;;.8674,-.4976,0;.8748,-3.5053,0;-.7066,-3.8455,0;1.7348,1.0051,0;5.1179,6.5506,0;3.4898,7.1503,0;5.4654,7.4938,0;3.8373,8.0935,0;4.1319,6.3836,0;-2.4473,-3.6649,0;-.6145,-5.6264,0;6.3474,9.1362,0;.8674,1.5126,0;1.7348,0,0;-.0408,-3.0995,0;.7743,-4.5018,0;-.2079,-4.7128,0;4.8268,8.2701,0;.8674,-1.4976,0;2.6023,1.5026,0;2.6139,5.513,0;-.8653,-.5012,0;3.9075,-3.2528,0;3.9108,-1.7534,0;2.6106,-4.0053,0;2.6083,-1.0002,0;3.906,2.7457,0;1.3057,2.7532,0;3.9115,4.2502,0;1.309,4.2578,0;-.4337,1.2538,0;5.115,6.0506,0;5.6099,6.4614,0;3.0576,7.4015,0;3.1677,6.7679,0;5.8969,7.2413,0;5.7897,7.8743,0;3.8372,8.5935,0;3.345,8.1813,0;4.3007,5.9129,0;-2.3957,-3.1676,0;-2.4989,-4.1623,0;-2.9446,-3.6133,0;-.1577,-5.8297,0;-1.0713,-5.4231,0;-.8177,-6.0832,0;6.5949,8.7018,0;6.0999,9.5707,0;6.7819,9.3837,0;.4344,-1.7476,0;3.0346,1.2513,0;4.6567,8.7403,0;
Duplicates	CHEMBL5192037_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192037_p7.sdf