CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199423_p7 (2542384)

Formula C₂₆H₃₁N₆O₃

MW 475.57

InChIKey COCMFVGIJCRLST-ZRPCCPDGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 4.082

PSA 106.79

MR 142.455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.47349

PM7_Total_Energy_ev -5608.13328

PM7_Electronic_Energy_ev -51238.25121

PM7_Dipole_Debye 41.14318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 485.72

PM7_COSMO_Volue_cubic_ang 560.74

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -6.5655

PM7_Electronigativity_ev 6.5655

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 6.915737245307236

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

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)NC4CC[NH2+]CC4)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)NC1CC[NH2+]CC1)C

InChI 1/C26H30N6O3/c1-31-23-16-28-22-8-5-18(15-21(22)24(23)32(26(31)34)13-14-35-2)17-3-6-19(7-4-17)29-25(33)30-20-9-11-27-12-10-20/h3-8,15-16,20,27H,9-14H2,1-2H3,(H2,29,30,33)/p+1/fC26H31N6O3/h27,29-30H/q+1

InChI_3D 1S/C26H30N6O3/c1-31-23-16-28-22-8-5-18(15-21(22)24(23)32(26(31)34)13-14-35-2)17-3-6-19(7-4-17)29-25(33)30-20-9-11-27-12-10-20/h3-8,15-16,20,27H,9-14H2,1-2H3,(H2,29,30,33)/p+1

AuxInfo 1/1/N:23,24,2,3,1,5,6,4,18,19,20,21,25,26,7,8,10,11,15,22,9,12,13,14,17,16,28,27,31,32,29,30,34,33,35/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;s18s19;;;;s25;s8d12;s20s21;s13s16s23;s14s16s25;s15s17;s17s22;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;s28;/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;-3.4818,4.0007,0;-4.0114,7.1876,0;-5.3383,6.0698,0;-4.659,7.9564,0;-5.9859,6.8386,0;-4.3543,6.2482,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;-5.6495,7.7858,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-4.3493,4.4982,0;4.3198,3.4643,0;-2.6172,4.5032,0;.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;-3.5784,6.9376,0;-3.6903,7.5709,0;-5.7706,5.8186,0;-5.1655,5.6006,0;-4.226,8.2064,0;-4.829,8.4266,0;-6.4204,7.0861,0;-6.3058,6.4543,0;-3.8618,6.1619,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;.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;-5.6495,8.2858,0;-3.9112,2.7495,0;-4.7815,4.247,0;-6.1423,7.8707,0;

Duplicates CHEMBL5199423_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.sdf

Formula	C₂₆H₃₁N₆O₃
MW	475.57
InChIKey	COCMFVGIJCRLST-ZRPCCPDGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	4.082
PSA	106.79
MR	142.455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.47349
PM7_Total_Energy_ev	-5608.13328
PM7_Electronic_Energy_ev	-51238.25121
PM7_Dipole_Debye	41.14318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	485.72
PM7_COSMO_Volue_cubic_ang	560.74
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-6.5655
PM7_Electronigativity_ev	6.5655
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	6.915737245307236
OPENEYE_Name	1-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]-3-piperidin-1-ium-4-yl-urea
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)NC4CC[NH2+]CC4)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(cc1)NC(=O)NC1CC[NH2+]CC1)C
InChI	1/C26H30N6O3/c1-31-23-16-28-22-8-5-18(15-21(22)24(23)32(26(31)34)13-14-35-2)17-3-6-19(7-4-17)29-25(33)30-20-9-11-27-12-10-20/h3-8,15-16,20,27H,9-14H2,1-2H3,(H2,29,30,33)/p+1/fC26H31N6O3/h27,29-30H/q+1
InChI_3D	1S/C26H30N6O3/c1-31-23-16-28-22-8-5-18(15-21(22)24(23)32(26(31)34)13-14-35-2)17-3-6-19(7-4-17)29-25(33)30-20-9-11-27-12-10-20/h3-8,15-16,20,27H,9-14H2,1-2H3,(H2,29,30,33)/p+1
AuxInfo	1/1/N:23,24,2,3,1,5,6,4,18,19,20,21,25,26,7,8,10,11,15,22,9,12,13,14,17,16,28,27,31,32,29,30,34,33,35/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18;s19;s18s19;;;;s25;s8d12;s20s21;s13s16s23;s14s16s25;s15s17;s17s22;d16;d17;s24s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s31;s32;s28;/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;-3.4818,4.0007,0;-4.0114,7.1876,0;-5.3383,6.0698,0;-4.659,7.9564,0;-5.9859,6.8386,0;-4.3543,6.2482,0;5.2015,1.4663,0;.147,5.4787,0;2.1472,3.2429,0;1.4805,3.9881,0;2.6038,-.4989,0;-5.6495,7.7858,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-4.3493,4.4982,0;4.3198,3.4643,0;-2.6172,4.5032,0;.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;-3.5784,6.9376,0;-3.6903,7.5709,0;-5.7706,5.8186,0;-5.1655,5.6006,0;-4.226,8.2064,0;-4.829,8.4266,0;-6.4204,7.0861,0;-6.3058,6.4543,0;-3.8618,6.1619,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;.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;-5.6495,8.2858,0;-3.9112,2.7495,0;-4.7815,4.247,0;-6.1423,7.8707,0;
Duplicates	CHEMBL5199423_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199423_p7.sdf