CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191923_p0 (2534270)

Formula C₂₆H₂₉FN₆O₃

MW 492.55

InChIKey NHAYGJSVNRVADE-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 3.3786

PSA 93.42

MR 141.637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.05643

PM7_Total_Energy_ev -6052.02476

PM7_Electronic_Energy_ev -52578.74238

PM7_Dipole_Debye 5.42784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 505.36

PM7_COSMO_Volue_cubic_ang 578.04

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 3.067670651137447

OPENEYE_Name 1-[2-(3-fluoroazetidin-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)NCCN4CC(C4)F)c5c(cn2)n(c(=O)n5CCOC)C

Canonical_SMILES COCCn1c2c3cc(ccc3ncc2n(c1=O)C)c1ccc(cc1)NC(=O)NCCN1CC(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)/f/h28,30H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.0607,.5216,0;-8.7712,1.7442,0;-9.0273,.7776,0;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;-7.8047,1.4882,0;-3.4789,3.0007,0;-5.2109,2.9957,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-9.9939,1.0337,0;-.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;-8.1887,.0383,0;-7.5773,.3936,0;-8.6432,2.2276,0;-9.2546,1.8722,0;-9.1553,.2943,0;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;

Duplicates CHEMBL5191923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.sdf

Formula	C₂₆H₂₉FN₆O₃
MW	492.55
InChIKey	NHAYGJSVNRVADE-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	3.3786
PSA	93.42
MR	141.637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.05643
PM7_Total_Energy_ev	-6052.02476
PM7_Electronic_Energy_ev	-52578.74238
PM7_Dipole_Debye	5.42784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	505.36
PM7_COSMO_Volue_cubic_ang	578.04
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	3.067670651137447
OPENEYE_Name	1-[2-(3-fluoroazetidin-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)NCCN4CC(C4)F)c5c(cn2)n(c(=O)n5CCOC)C
Canonical_SMILES	COCCn1c2c3cc(ccc3ncc2n(c1=O)C)c1ccc(cc1)NC(=O)NCCN1CC(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)/f/h28,30H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-8.0607,.5216,0;-8.7712,1.7442,0;-9.0273,.7776,0;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;-7.8047,1.4882,0;-3.4789,3.0007,0;-5.2109,2.9957,0;4.3198,3.4643,0;-4.3406,1.4982,0;.8137,4.7334,0;-9.9939,1.0337,0;-.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;-8.1887,.0383,0;-7.5773,.3936,0;-8.6432,2.2276,0;-9.2546,1.8722,0;-9.1553,.2943,0;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;
Duplicates	CHEMBL5191923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191923_p0.sdf