CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196254_p7 (2539022)

Formula C₃₀H₃₆N₉O₂

MW 554.67

InChIKey VFAZKJWIROMCEC-VBAIKPFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.33

logP 3.1

PSA 106.57

MR 164.305

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.73396

PM7_Total_Energy_ev -6428.22489

PM7_Electronic_Energy_ev -70775.91349

PM7_Dipole_Debye 19.72013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 526.93

PM7_COSMO_Volue_cubic_ang 675.19

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 6.295

PM7_Global_Hardness_ev 3.1475

PM7_Global_Softness_ev 0.3177124702144559

PM7_Chemical_Potential_ev -6.9645

PM7_Electronigativity_ev 6.9645

PM7_Back_Donation_Energy_ev -0.786875

PM7_Electrophilicity_ev 7.705204169976172

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

SMILES c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5nccn5C

Canonical_SMILES COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C

InChI 1/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/p+1/fC30H36N9O2/h33,35-36H/q+1

InChI_3D 1S/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/p+1

AuxInfo 1/1/N:26,27,25,24,23,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,19,15,16,14,17,18,20,22,21,31,32,37,33,36,39,38,35,34,40,41/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;;;;;s29;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s16s21;s15s22;s17s25s29;s26s27s30;d22;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;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;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;8.5385,-5.4734,0;8.3293,-6.4513,0;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;6.8375,-7.4281,0;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;7.6705,-4.9739,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;7.335,-6.5606,0;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;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;8.9952,-5.2701,0;8.6645,-6.8223,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.2712,-7.6768,0;6.4037,-7.1793,0;6.5887,-7.8618,0;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 CHEMBL5196254_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.sdf

Formula	C₃₀H₃₆N₉O₂
MW	554.67
InChIKey	VFAZKJWIROMCEC-VBAIKPFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.33
logP	3.1
PSA	106.57
MR	164.305
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.73396
PM7_Total_Energy_ev	-6428.22489
PM7_Electronic_Energy_ev	-70775.91349
PM7_Dipole_Debye	19.72013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	526.93
PM7_COSMO_Volue_cubic_ang	675.19
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	6.295
PM7_Global_Hardness_ev	3.1475
PM7_Global_Softness_ev	0.3177124702144559
PM7_Chemical_Potential_ev	-6.9645
PM7_Electronigativity_ev	6.9645
PM7_Back_Donation_Energy_ev	-0.786875
PM7_Electrophilicity_ev	7.705204169976172
OPENEYE_Name	2-[5-methoxy-~{N}-methyl-2-[(1-methylimidazole-2-carbonyl)amino]-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)c(cn2C)c3ccnc(n3)Nc4cc(c(cc4OC)N(C)CC[NH+](C)C)NC(=O)c5nccn5C
Canonical_SMILES	COc1cc(N(CC[NH+](C)C)C)c(cc1Nc1nccc(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C
InChI	1/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/p+1/fC30H36N9O2/h33,35-36H/q+1
InChI_3D	1S/C30H35N9O2/c1-36(2)15-16-37(3)26-18-27(41-6)24(17-23(26)33-29(40)28-31-13-14-38(28)4)35-30-32-12-11-22(34-30)21-19-39(5)25-10-8-7-9-20(21)25/h7-14,17-19H,15-16H2,1-6H3,(H,33,40)(H,32,34,35)/p+1
AuxInfo	1/1/N:26,27,25,24,23,28,1,2,3,4,5,8,9,10,30,29,6,7,11,12,13,19,15,16,14,17,18,20,22,21,31,32,37,33,36,39,38,35,34,40,41/E:(1,2)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;;d9;;d3;d11s12;d4s12;d6;s6;d7s15;s7d16;s5s13;;;s20;;;;;;;;s29;s9d20;s8d21;d19s21;s11s14s23;s10s20s24;s16s21;s15s22;s17s25s29;s26s27s30;d22;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;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;3.9815,-1.4688,0;3.2602,-4.8629,0;1.9163,-6.351,0;4.292,-2.4247,0;8.5385,-5.4734,0;8.3293,-6.4513,0;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;6.8375,-7.4281,0;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;7.6705,-4.9739,0;3.6239,-3.1754,0;2.3316,-2.0048,0;2.6938,1.3169,0;7.335,-6.5606,0;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;4.3155,-1.0968,0;3.5953,-4.4918,0;1.5828,-6.7235,0;4.7814,-2.5273,0;8.9952,-5.2701,0;8.6645,-6.8223,0;3.7858,.5023,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;7.2712,-7.6768,0;6.4037,-7.1793,0;6.5887,-7.8618,0;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	CHEMBL5196254_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196254_p7.sdf