CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193567_p0 (2536071)

Formula C₂₆H₃₀N₆O₃

MW 474.56

InChIKey YTCRJHIMZUSMBR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.9297

PSA 84.63

MR 145.596

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.13376

PM7_Total_Energy_ev -5600.62777

PM7_Electronic_Energy_ev -50788.36337

PM7_Dipole_Debye 5.39877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 489.05

PM7_COSMO_Volue_cubic_ang 564.8

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.346

PM7_Global_Hardness_ev 3.673

PM7_Global_Softness_ev 0.27225701061802343

PM7_Chemical_Potential_ev -4.703

PM7_Electronigativity_ev 4.703

PM7_Back_Donation_Energy_ev -0.91825

PM7_Electrophilicity_ev 3.0109187312823305

OPENEYE_Name ~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-4-methyl-piperazine-1-carboxamide

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCN(CC4)C)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCN(CC1)C)C

InChI 1/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/f/h28H

InChI_3D 1S/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)

AuxInfo 1/1/N:23,22,24,2,3,1,5,6,4,20,21,18,19,25,26,7,8,10,11,15,9,12,13,14,17,16,27,32,31,28,30,29,34,33,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;s25;s8d12;s13s16s22;s14s16s25;s17s18s19;s20s21s23;s15s17;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.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;-6.0741,2.4908,0;-5.2111,3.9957,0;-6.946,2.9909,0;-6.083,4.4958,0;5.2015,1.4663,0;-7.8222,4.4933,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9547,3.9958,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-5.7509,2.1094,0;-6.394,2.1066,0;-5.041,4.4659,0;-4.7186,3.9094,0;-7.1148,2.5202,0;-7.439,3.0744,0;-6.404,4.8791,0;-5.7619,4.8791,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.0709,4.0596,0;-7.5734,4.927,0;-8.2559,4.742,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;

Duplicates CHEMBL5193567_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.sdf

Formula	C₂₆H₃₀N₆O₃
MW	474.56
InChIKey	YTCRJHIMZUSMBR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.9297
PSA	84.63
MR	145.596
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.13376
PM7_Total_Energy_ev	-5600.62777
PM7_Electronic_Energy_ev	-50788.36337
PM7_Dipole_Debye	5.39877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	489.05
PM7_COSMO_Volue_cubic_ang	564.8
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.346
PM7_Global_Hardness_ev	3.673
PM7_Global_Softness_ev	0.27225701061802343
PM7_Chemical_Potential_ev	-4.703
PM7_Electronigativity_ev	4.703
PM7_Back_Donation_Energy_ev	-0.91825
PM7_Electrophilicity_ev	3.0109187312823305
OPENEYE_Name	~{N}-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-4-methyl-piperazine-1-carboxamide
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N4CCN(CC4)C)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N1CCN(CC1)C)C
InChI	1/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H30N6O3/c1-29-10-12-31(13-11-29)25(33)28-20-7-4-18(5-8-20)19-6-9-22-21(16-19)24-23(17-27-22)30(2)26(34)32(24)14-15-35-3/h4-9,16-17H,10-15H2,1-3H3,(H,28,33)
AuxInfo	1/1/N:23,22,24,2,3,1,5,6,4,20,21,18,19,25,26,7,8,10,11,15,9,12,13,14,17,16,27,32,31,28,30,29,34,33,35/E:(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;;;;;s25;s8d12;s13s16s22;s14s16s25;s17s18s19;s20s21s23;s15s17;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s32;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.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;-6.0741,2.4908,0;-5.2111,3.9957,0;-6.946,2.9909,0;-6.083,4.4958,0;5.2015,1.4663,0;-7.8222,4.4933,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-5.2109,2.9957,0;-6.9547,3.9958,0;-3.4789,3.0007,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;-5.7509,2.1094,0;-6.394,2.1066,0;-5.041,4.4659,0;-4.7186,3.9094,0;-7.1148,2.5202,0;-7.439,3.0744,0;-6.404,4.8791,0;-5.7619,4.8791,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-8.0709,4.0596,0;-7.5734,4.927,0;-8.2559,4.742,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;
Duplicates	CHEMBL5193567_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193567_p0.sdf