CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199169_p7 (2542120)

Formula C₃₀H₃₄N₉O₂

MW 552.66

InChIKey WBOAFSSMPYWBDR-SAXDCXSGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.2

logP 3.1565

PSA 114.53

MR 162.848

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.72746

PM7_Total_Energy_ev -6401.54119

PM7_Electronic_Energy_ev -71415.21117

PM7_Dipole_Debye 14.2761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev -3.769

PM7_COSMO_Area_square_ang 497.92

PM7_COSMO_Volue_cubic_ang 666.73

PM7_Electron_Affinity_ev 3.769

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 6.654

PM7_Global_Hardness_ev 3.327

PM7_Global_Softness_ev 0.30057108506161706

PM7_Chemical_Potential_ev -7.096

PM7_Electronigativity_ev 7.096

PM7_Back_Donation_Energy_ev -0.83175

PM7_Electrophilicity_ev 7.567360384730989

OPENEYE_Name 2-[5-methoxy-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(pyrimidine-2-carbonylamino)anilino]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ncccn5

Canonical_SMILES COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ncccn1

InChI 1/C30H33N9O2/c1-37(2)15-16-38(3)26-18-27(41-5)24(17-23(26)34-29(40)28-31-12-8-13-32-28)36-30-33-14-11-22(35-30)21-19-39(4)25-10-7-6-9-20(21)25/h6-14,17-19H,15-16H2,1-5H3,(H,34,40)(H,33,35,36)/p+1/fC30H34N9O2/h34,36-37H/q+1

InChI_3D 1S/C30H33N9O2/c1-37(2)15-16-38(3)26-18-27(41-5)24(17-23(26)34-29(40)28-31-12-8-13-32-28)36-30-33-14-11-22(35-30)21-19-39(4)25-10-7-6-9-20(21)25/h6-14,17-19H,15-16H2,1-5H3,(H,34,40)(H,33,35,36)/p+1

AuxInfo 1/1/N:26,27,25,24,28,1,2,5,3,4,6,9,10,11,30,29,7,8,12,13,14,20,16,17,15,18,19,21,23,22,31,32,33,37,34,36,39,38,35,40,41/E:(1,2)(12,13)(31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5;d6;;d3;d12s13;d4s13;d7;s7;d8s16;s8d17;s6s14;;;s21;;;;;;;s29;s9d21;d10s21;s11d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s29;s26s27s30;d23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.8885,-6.0516,0;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;8.2181,-6.8005,0;8.5741,-5.1023,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;6.9256,-5.6434,0;2.6421,-2.9607,0;5.9474,-5.4355,0;3.0028,2.268,0;4.1884,-7.717,0;.4617,-9.0749,0;.5378,-10.487,0;-.0472,-5.9321,0;2.5419,-8.2547,0;1.8739,-8.9988,0;7.2334,-6.6001,0;7.5959,-4.8945,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;5.2783,-6.1787,0;3.2099,-7.5106,0;1.2058,-9.7429,0;5.6384,-4.4845,0;.6219,-5.189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;9.378,-6.1535,0;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;8.3754,-7.2751,0;8.9076,-4.7298,0;4.7814,-2.5273,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.2916,-7.2278,0;4.0852,-8.2063,0;4.6776,-7.8203,0;.7957,-8.7028,0;.1277,-9.4469,0;.0896,-8.7409,0;.1657,-10.153,0;.9098,-10.8211,0;.2038,-10.8591,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;2.1698,-7.9207,0;2.914,-8.5887,0;1.5018,-8.6648,0;2.2459,-9.3328,0;1.482,-3.5965,0;5.4328,-6.6542,0;1.5779,-10.0769,0;

Duplicates CHEMBL5199169_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.sdf

Formula	C₃₀H₃₄N₉O₂
MW	552.66
InChIKey	WBOAFSSMPYWBDR-SAXDCXSGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.2
logP	3.1565
PSA	114.53
MR	162.848
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.72746
PM7_Total_Energy_ev	-6401.54119
PM7_Electronic_Energy_ev	-71415.21117
PM7_Dipole_Debye	14.2761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	-3.769
PM7_COSMO_Area_square_ang	497.92
PM7_COSMO_Volue_cubic_ang	666.73
PM7_Electron_Affinity_ev	3.769
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	6.654
PM7_Global_Hardness_ev	3.327
PM7_Global_Softness_ev	0.30057108506161706
PM7_Chemical_Potential_ev	-7.096
PM7_Electronigativity_ev	7.096
PM7_Back_Donation_Energy_ev	-0.83175
PM7_Electrophilicity_ev	7.567360384730989
OPENEYE_Name	2-[5-methoxy-~{N}-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(pyrimidine-2-carbonylamino)anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5ncccn5
Canonical_SMILES	COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1ncccn1
InChI	1/C30H33N9O2/c1-37(2)15-16-38(3)26-18-27(41-5)24(17-23(26)34-29(40)28-31-12-8-13-32-28)36-30-33-14-11-22(35-30)21-19-39(4)25-10-7-6-9-20(21)25/h6-14,17-19H,15-16H2,1-5H3,(H,34,40)(H,33,35,36)/p+1/fC30H34N9O2/h34,36-37H/q+1
InChI_3D	1S/C30H33N9O2/c1-37(2)15-16-38(3)26-18-27(41-5)24(17-23(26)34-29(40)28-31-12-8-13-32-28)36-30-33-14-11-22(35-30)21-19-39(4)25-10-7-6-9-20(21)25/h6-14,17-19H,15-16H2,1-5H3,(H,34,40)(H,33,35,36)/p+1
AuxInfo	1/1/N:26,27,25,24,28,1,2,5,3,4,6,9,10,11,30,29,7,8,12,13,14,20,16,17,15,18,19,21,23,22,31,32,33,37,34,36,39,38,35,40,41/E:(1,2)(12,13)(31,32)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s5;d6;;d3;d12s13;d4s13;d7;s7;d8s16;s8d17;s6s14;;;s21;;;;;;;s29;s9d21;d10s21;s11d22;d20s22;s12s15s24;s17s22;s16s23;s18s25s29;s26s27s30;d23;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s36;s37;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.8885,-6.0516,0;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;8.2181,-6.8005,0;8.5741,-5.1023,0;4.292,-2.4247,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5665,-5.8148,0;2.277,-4.6539,0;2.8995,-6.56,0;1.6,-5.3969,0;3.0028,-1.2636,0;6.9256,-5.6434,0;2.6421,-2.9607,0;5.9474,-5.4355,0;3.0028,2.268,0;4.1884,-7.717,0;.4617,-9.0749,0;.5378,-10.487,0;-.0472,-5.9321,0;2.5419,-8.2547,0;1.8739,-8.9988,0;7.2334,-6.6001,0;7.5959,-4.8945,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;1.9708,-3.7019,0;5.2783,-6.1787,0;3.2099,-7.5106,0;1.2058,-9.7429,0;5.6384,-4.4845,0;.6219,-5.189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;9.378,-6.1535,0;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;8.3754,-7.2751,0;8.9076,-4.7298,0;4.7814,-2.5273,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.2916,-7.2278,0;4.0852,-8.2063,0;4.6776,-7.8203,0;.7957,-8.7028,0;.1277,-9.4469,0;.0896,-8.7409,0;.1657,-10.153,0;.9098,-10.8211,0;.2038,-10.8591,0;.3244,-6.2667,0;-.4188,-5.5976,0;-.3818,-6.3037,0;2.1698,-7.9207,0;2.914,-8.5887,0;1.5018,-8.6648,0;2.2459,-9.3328,0;1.482,-3.5965,0;5.4328,-6.6542,0;1.5779,-10.0769,0;
Duplicates	CHEMBL5199169_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199169_p7.sdf