CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191914_p7 (2534259)

Formula C₂₆H₃₃N₆O₃

MW 477.59

InChIKey MUJKEIRJDYAFJJ-QSKHBBTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 1.8828

PSA 85.83

MR 141.137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.6803

PM7_Total_Energy_ev -5635.12663

PM7_Electronic_Energy_ev -52500.70595

PM7_Dipole_Debye 34.00811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -3.381

PM7_COSMO_Area_square_ang 501.25

PM7_COSMO_Volue_cubic_ang 588

PM7_Electron_Affinity_ev 3.381

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 6.446

PM7_Global_Hardness_ev 3.223

PM7_Global_Softness_ev 0.31026993484331367

PM7_Chemical_Potential_ev -6.604

PM7_Electronigativity_ev 6.604

PM7_Back_Donation_Energy_ev -0.80575

PM7_Electrophilicity_ev 6.765872789326714

OPENEYE_Name 2-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl-methyl-amino]ethyl-dimethyl-ammonium

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N(C)CC[NH+](C)C)c4c(cn2)n(c(=O)n4CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N(CC[NH+](C)C)C)C

InChI 1/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)/p+1/fC26H33N6O3/h28-29H/q+1

InChI_3D 1S/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)/p+1

AuxInfo 1/1/N:20,21,19,18,22,2,3,1,5,6,4,25,24,23,26,7,8,10,11,15,9,12,13,14,17,16,27,30,32,31,28,29,34,33,35/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;;;;;s24;s23;s8d12;s13s16s18;s14s16s23;s15s17;s17s19s24;s20s21s25;d16;d17;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s32;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;5.2015,1.4663,0;-5.2138,3.9957,0;-7.3022,.6237,0;-8.6692,.9857,0;.147,5.4787,0;2.1472,3.2429,0;-6.0755,2.4932,0;-6.9401,1.9907,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-5.2109,2.9957,0;-7.8047,1.4882,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-4.7138,3.9972,0;-5.7138,3.9943,0;-5.2153,4.4957,0;-6.8699,.8749,0;-7.7344,.3724,0;-7.0509,.1914,0;-8.418,.5534,0;-8.9205,1.418,0;-9.1015,.7345,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.8243,2.0609,0;-6.3268,2.9255,0;-6.6888,1.5584,0;-7.1913,2.423,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-8.0559,1.9205,0;

Duplicates CHEMBL5191914_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.sdf

Formula	C₂₆H₃₃N₆O₃
MW	477.59
InChIKey	MUJKEIRJDYAFJJ-QSKHBBTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	1.8828
PSA	85.83
MR	141.137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.6803
PM7_Total_Energy_ev	-5635.12663
PM7_Electronic_Energy_ev	-52500.70595
PM7_Dipole_Debye	34.00811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-3.381
PM7_COSMO_Area_square_ang	501.25
PM7_COSMO_Volue_cubic_ang	588
PM7_Electron_Affinity_ev	3.381
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	6.446
PM7_Global_Hardness_ev	3.223
PM7_Global_Softness_ev	0.31026993484331367
PM7_Chemical_Potential_ev	-6.604
PM7_Electronigativity_ev	6.604
PM7_Back_Donation_Energy_ev	-0.80575
PM7_Electrophilicity_ev	6.765872789326714
OPENEYE_Name	2-[[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]carbamoyl-methyl-amino]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N(C)CC[NH+](C)C)c4c(cn2)n(c(=O)n4CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N(CC[NH+](C)C)C)C
InChI	1/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)/p+1/fC26H33N6O3/h28-29H/q+1
InChI_3D	1S/C26H32N6O3/c1-29(2)12-13-30(3)25(33)28-20-9-6-18(7-10-20)19-8-11-22-21(16-19)24-23(17-27-22)31(4)26(34)32(24)14-15-35-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,33)/p+1
AuxInfo	1/1/N:20,21,19,18,22,2,3,1,5,6,4,25,24,23,26,7,8,10,11,15,9,12,13,14,17,16,27,30,32,31,28,29,34,33,35/E:(1,2)(6,7)(9,10)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;;;;;;s24;s23;s8d12;s13s16s18;s14s16s23;s15s17;s17s19s24;s20s21s25;d16;d17;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s32;/rC:;-.8675,2.5031,0;-1.7306,.9981,0;.8679,-.4978,0;-1.7394,3.0032,0;-2.6026,1.4981,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6114,2.5033,0;3.817,2.5999,0;-4.3435,2.4982,0;5.2015,1.4663,0;-5.2138,3.9957,0;-7.3022,.6237,0;-8.6692,.9857,0;.147,5.4787,0;2.1472,3.2429,0;-6.0755,2.4932,0;-6.9401,1.9907,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-5.2109,2.9957,0;-7.8047,1.4882,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-.4348,2.7537,0;-1.7284,.4981,0;.8677,-.9978,0;-1.7394,3.5032,0;-3.0341,1.2456,0;.8679,2.0134,0;3.9079,-.2477,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-4.7138,3.9972,0;-5.7138,3.9943,0;-5.2153,4.4957,0;-6.8699,.8749,0;-7.7344,.3724,0;-7.0509,.1914,0;-8.418,.5534,0;-8.9205,1.418,0;-9.1015,.7345,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.8243,2.0609,0;-6.3268,2.9255,0;-6.6888,1.5584,0;-7.1913,2.423,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-8.0559,1.9205,0;
Duplicates	CHEMBL5191914_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p7.sdf