CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189299_p7 (2531363)

Formula C₂₆H₃₂FN₆O₃

MW 495.58

InChIKey GKZCNOWVCLYAIG-PTNVAPCBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.379

PSA 94.62

MR 141.16

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.58895

PM7_Total_Energy_ev -6087.13408

PM7_Electronic_Energy_ev -55596.97623

PM7_Dipole_Debye 43.43418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.637

PM7_LUMO_Energy_ev -4

PM7_COSMO_Area_square_ang 503.35

PM7_COSMO_Volue_cubic_ang 589.46

PM7_Electron_Affinity_ev 4

PM7_Ionization_Energy_ev 9.637

PM7_Energy_Gap_ev 5.637

PM7_Global_Hardness_ev 2.8185

PM7_Global_Softness_ev 0.3547986517651233

PM7_Chemical_Potential_ev -6.8185

PM7_Electronigativity_ev 6.8185

PM7_Back_Donation_Energy_ev -0.704625

PM7_Electrophilicity_ev 8.247639214120987

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

SMILES c1cc2c(cc1c3ccc(c(c3F)C)NC(=O)NCC[NH+](C)C)c4c(cn2)n(c(=O)n4CCOC)C

Canonical_SMILES COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(c(c1F)C)NC(=O)NCC[NH+](C)C)C

InChI 1/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)/p+1/fC26H32FN6O3/h28,30-31H/q+1

InChI_3D 1S/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)/p+1

AuxInfo 1/1/N:18,20,21,19,22,1,2,3,4,24,25,23,26,5,6,10,8,9,7,14,11,12,15,13,17,16,36,31,27,30,32,28,29,34,33,35/E:(2,3)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2s8;;s3s7;d6;d7s12;s4d10;d9s10;;;s10;;;;;;;s24;s23;s6d11;s12s16s19;s13s16s23;s14s17;s17s24;s20s21s25;d16;d17;s22s26;s15;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:;-.8674,2.5083,0;.8679,-.4978,0;-1.7349,3.0058,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;-2.6025,1.5032,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6024,2.5084,0;-1.735,.9954,0;3.817,2.5999,0;-4.9834,2.887,0;-3.47,1.0058,0;5.2015,1.4663,0;-6.8442,6.3898,0;-5.8426,7.3883,0;.147,5.4787,0;2.1472,3.2429,0;-5.8472,4.3883,0;-5.8457,5.3883,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-4.1166,3.3857,0;-5.8487,3.3883,0;-5.8442,6.3883,0;4.3198,3.4643,0;-4.9849,1.887,0;.8137,4.7334,0;-1.7351,-.0046,0;-.4327,-.2506,0;-.4347,2.7589,0;.8677,-.9978,0;-1.7349,3.5058,0;.8679,2.0134,0;3.9079,-.2477,0;-3.7187,1.4396,0;-3.2213,.572,0;-3.9038,.7571,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-6.8449,5.8898,0;-6.8434,6.8898,0;-7.3442,6.3906,0;-6.3426,7.389,0;-5.3426,7.3875,0;-5.8419,7.8883,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.3472,4.3875,0;-6.3472,4.389,0;-6.3457,5.389,0;-5.3457,5.3875,0;1.8531,4.3215,0;1.1078,3.6548,0;-4.1159,3.8857,0;-6.2821,3.1389,0;-5.3442,6.3875,0;

Duplicates CHEMBL5189299_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.sdf

Formula	C₂₆H₃₂FN₆O₃
MW	495.58
InChIKey	GKZCNOWVCLYAIG-PTNVAPCBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.379
PSA	94.62
MR	141.16
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.58895
PM7_Total_Energy_ev	-6087.13408
PM7_Electronic_Energy_ev	-55596.97623
PM7_Dipole_Debye	43.43418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.637
PM7_LUMO_Energy_ev	-4
PM7_COSMO_Area_square_ang	503.35
PM7_COSMO_Volue_cubic_ang	589.46
PM7_Electron_Affinity_ev	4
PM7_Ionization_Energy_ev	9.637
PM7_Energy_Gap_ev	5.637
PM7_Global_Hardness_ev	2.8185
PM7_Global_Softness_ev	0.3547986517651233
PM7_Chemical_Potential_ev	-6.8185
PM7_Electronigativity_ev	6.8185
PM7_Back_Donation_Energy_ev	-0.704625
PM7_Electrophilicity_ev	8.247639214120987
OPENEYE_Name	2-[[3-fluoro-4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]-2-methyl-phenyl]carbamoylamino]ethyl-dimethyl-ammonium
SMILES	c1cc2c(cc1c3ccc(c(c3F)C)NC(=O)NCC[NH+](C)C)c4c(cn2)n(c(=O)n4CCOC)C
Canonical_SMILES	COCCn1c(=O)n(c2c1c1cc(ccc1nc2)c1ccc(c(c1F)C)NC(=O)NCC[NH+](C)C)C
InChI	1/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)/p+1/fC26H32FN6O3/h28,30-31H/q+1
InChI_3D	1S/C26H31FN6O3/c1-16-20(30-25(34)28-10-11-31(2)3)9-7-18(23(16)27)17-6-8-21-19(14-17)24-22(15-29-21)32(4)26(35)33(24)12-13-36-5/h6-9,14-15H,10-13H2,1-5H3,(H2,28,30,34)/p+1
AuxInfo	1/1/N:18,20,21,19,22,1,2,3,4,24,25,23,26,5,6,10,8,9,7,14,11,12,15,13,17,16,36,31,27,30,32,28,29,34,33,35/E:(2,3)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2s8;;s3s7;d6;d7s12;s4d10;d9s10;;;s10;;;;;;;s24;s23;s6d11;s12s16s19;s13s16s23;s14s17;s17s24;s20s21s25;d16;d17;s22s26;s15;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:;-.8674,2.5083,0;.8679,-.4978,0;-1.7349,3.0058,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;-2.6025,1.5032,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;-2.6024,2.5084,0;-1.735,.9954,0;3.817,2.5999,0;-4.9834,2.887,0;-3.47,1.0058,0;5.2015,1.4663,0;-6.8442,6.3898,0;-5.8426,7.3883,0;.147,5.4787,0;2.1472,3.2429,0;-5.8472,4.3883,0;-5.8457,5.3883,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-4.1166,3.3857,0;-5.8487,3.3883,0;-5.8442,6.3883,0;4.3198,3.4643,0;-4.9849,1.887,0;.8137,4.7334,0;-1.7351,-.0046,0;-.4327,-.2506,0;-.4347,2.7589,0;.8677,-.9978,0;-1.7349,3.5058,0;.8679,2.0134,0;3.9079,-.2477,0;-3.7187,1.4396,0;-3.2213,.572,0;-3.9038,.7571,0;5.0959,.9776,0;5.6902,1.3608,0;5.307,1.9551,0;-6.8449,5.8898,0;-6.8434,6.8898,0;-7.3442,6.3906,0;-6.3426,7.389,0;-5.3426,7.3875,0;-5.8419,7.8883,0;.5196,5.8121,0;-.2257,5.1453,0;-.1864,5.8513,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.3472,4.3875,0;-6.3472,4.389,0;-6.3457,5.389,0;-5.3457,5.3875,0;1.8531,4.3215,0;1.1078,3.6548,0;-4.1159,3.8857,0;-6.2821,3.1389,0;-5.3442,6.3875,0;
Duplicates	CHEMBL5189299_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189299_p7.sdf