CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191923_p7 (2534271)

Formula C₂₆H₃₀FN₆O₃

MW 493.56

InChIKey NHAYGJSVNRVADE-MSOFHCRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

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 1.78

logP 3.5928

PSA 94.62

MR 142.6

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.15156

PM7_Total_Energy_ev -6059.11772

PM7_Electronic_Energy_ev -54503.4284

PM7_Dipole_Debye 32.05544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 497.06

PM7_COSMO_Volue_cubic_ang 574.39

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 6.212

PM7_Global_Hardness_ev 3.106

PM7_Global_Softness_ev 0.32195750160978753

PM7_Chemical_Potential_ev -6.78

PM7_Electronigativity_ev 6.78

PM7_Back_Donation_Energy_ev -0.7765

PM7_Electrophilicity_ev 7.399935608499678

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

SMILES c1cc2c(cc1c3ccc(cc3)NC(=O)NCC[NH+]4CC(C4)F)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c2c3cc(ccc3ncc2n(c1=O)C)c1ccc(cc1)NC(=O)NCC[N@@H+]1C[C@@H](C1)F

InChI 1/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)/p+1/fC26H30FN6O3/h28,30,32H/q+1

InChI_3D 1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)/p+1

AuxInfo 1/1/N:21,22,2,3,1,5,6,4,25,23,24,26,7,8,18,19,10,11,20,15,9,12,13,14,17,16,36,32,27,31,28,30,29,34,33,35/E:(3,4)(6,7)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18s19;;;;;s23;s24;s8d12;s13s16s21;s14s16s24;s18s19s23;s15s17;s17s25;d16;d17;s22s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;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;-7.9506,.2468,0;-9.3176,.6089,0;-8.8151,-.2556,0;5.2015,1.4663,0;.147,5.4787,0;-6.9401,1.9907,0;2.1472,3.2429,0;-6.0755,2.4932,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-8.4531,1.1113,0;-3.4789,3.0007,0;-5.2109,2.9957,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-9.6797,-.7581,0;-.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;-7.6994,-.1854,0;-7.5183,.4981,0;-9.5688,1.0412,0;-9.7499,.3576,0;-8.5639,-.6879,0;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;-7.1913,2.423,0;-6.6888,1.5584,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.8243,2.0609,0;-6.3268,2.9255,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-5.2124,3.4957,0;-8.7043,1.5436,0;

Duplicates CHEMBL5191923_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.sdf

Formula	C₂₆H₃₀FN₆O₃
MW	493.56
InChIKey	NHAYGJSVNRVADE-MSOFHCRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
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	1.78
logP	3.5928
PSA	94.62
MR	142.6
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.15156
PM7_Total_Energy_ev	-6059.11772
PM7_Electronic_Energy_ev	-54503.4284
PM7_Dipole_Debye	32.05544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	497.06
PM7_COSMO_Volue_cubic_ang	574.39
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	6.212
PM7_Global_Hardness_ev	3.106
PM7_Global_Softness_ev	0.32195750160978753
PM7_Chemical_Potential_ev	-6.78
PM7_Electronigativity_ev	6.78
PM7_Back_Donation_Energy_ev	-0.7765
PM7_Electrophilicity_ev	7.399935608499678
OPENEYE_Name	1-[2-(3-fluoroazetidin-1-ium-1-yl)ethyl]-3-[4-[1-(2-methoxyethyl)-3-methyl-2-oxo-imidazo[4,5-c]quinolin-8-yl]phenyl]urea
SMILES	c1cc2c(cc1c3ccc(cc3)NC(=O)NCC[NH+]4CC(C4)F)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c2c3cc(ccc3ncc2n(c1=O)C)c1ccc(cc1)NC(=O)NCC[N@@H+]1C[C@@H](C1)F
InChI	1/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)/p+1/fC26H30FN6O3/h28,30,32H/q+1
InChI_3D	1S/C26H29FN6O3/c1-31-23-14-29-22-8-5-18(13-21(22)24(23)33(26(31)35)11-12-36-2)17-3-6-20(7-4-17)30-25(34)28-9-10-32-15-19(27)16-32/h3-8,13-14,19H,9-12,15-16H2,1-2H3,(H2,28,30,34)/p+1
AuxInfo	1/1/N:21,22,2,3,1,5,6,4,25,23,24,26,7,8,18,19,10,11,20,15,9,12,13,14,17,16,36,32,27,31,28,30,29,34,33,35/E:(3,4)(6,7)(15,16)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s7;s2d3;s1d7s10;s4s9;d8;d9s13;s5d6;;;;;s18s19;;;;;s23;s24;s8d12;s13s16s21;s14s16s24;s18s19s23;s15s17;s17s25;d16;d17;s22s26;s20;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s32;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;-7.9506,.2468,0;-9.3176,.6089,0;-8.8151,-.2556,0;5.2015,1.4663,0;.147,5.4787,0;-6.9401,1.9907,0;2.1472,3.2429,0;-6.0755,2.4932,0;1.4805,3.9881,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-8.4531,1.1113,0;-3.4789,3.0007,0;-5.2109,2.9957,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-9.6797,-.7581,0;-.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;-7.6994,-.1854,0;-7.5183,.4981,0;-9.5688,1.0412,0;-9.7499,.3576,0;-8.5639,-.6879,0;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;-7.1913,2.423,0;-6.6888,1.5584,0;1.7746,2.9095,0;2.5199,3.5763,0;-5.8243,2.0609,0;-6.3268,2.9255,0;1.8531,4.3215,0;1.1078,3.6548,0;-3.4803,3.5007,0;-5.2124,3.4957,0;-8.7043,1.5436,0;
Duplicates	CHEMBL5191923_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p7.sdf