CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191914_p0 (2534258)

Formula C₂₆H₃₂N₆O₃

MW 476.58

InChIKey MUJKEIRJDYAFJJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

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 2.4

logP 3.2999

PSA 84.63

MR 139.88

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.34084

PM7_Total_Energy_ev -5627.62974

PM7_Electronic_Energy_ev -51092.42577

PM7_Dipole_Debye 7.09737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 506.75

PM7_COSMO_Volue_cubic_ang 582.08

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 3.0098688240098

OPENEYE_Name 1-[2-(dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-1-methyl-urea

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)N(C)CCN(C)C)c4c(cn2)n(c(=O)n4CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N(CCN(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)/f/h28H

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)

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.6721,1.9857,0;-7.8018,.4882,0;.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;-8.4234,2.4195,0;-8.9209,1.552,0;-9.1059,2.2345,0;-8.3018,.4868,0;-7.3018,.4897,0;-7.8003,-.0118,0;.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;-7.1913,2.423,0;-6.6888,1.5584,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;

Duplicates CHEMBL5191914_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.sdf

Formula	C₂₆H₃₂N₆O₃
MW	476.58
InChIKey	MUJKEIRJDYAFJJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
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	2.4
logP	3.2999
PSA	84.63
MR	139.88
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.34084
PM7_Total_Energy_ev	-5627.62974
PM7_Electronic_Energy_ev	-51092.42577
PM7_Dipole_Debye	7.09737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	506.75
PM7_COSMO_Volue_cubic_ang	582.08
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	3.0098688240098
OPENEYE_Name	1-[2-(dimethylamino)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-1-methyl-urea
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)N(C)CCN(C)C)c4c(cn2)n(c(=O)n4CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)N(CCN(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)/f/h28H
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)
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.6721,1.9857,0;-7.8018,.4882,0;.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;-8.4234,2.4195,0;-8.9209,1.552,0;-9.1059,2.2345,0;-8.3018,.4868,0;-7.3018,.4897,0;-7.8003,-.0118,0;.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;-7.1913,2.423,0;-6.6888,1.5584,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;
Duplicates	CHEMBL5191914_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191914_p0.sdf