CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186583 (2528439)

Formula C₂₉H₂₇N₅O₄

MW 509.56

InChIKey IFPNFAIDTHYHMR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 5.5784

PSA 99.87

MR 146.887

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.74262

PM7_Total_Energy_ev -6034.98101

PM7_Electronic_Energy_ev -53002.8032

PM7_Dipole_Debye 8.39616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 525.09

PM7_COSMO_Volue_cubic_ang 595.52

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.311111170784103

OPENEYE_Name (~{E})-1-[4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(c3n2c(nn3)CC)Nc4ccc(cc4)C(=O)C=Cc5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3ccccc3n3c2nnc3CC)cc(c1OC)OC

InChI 1/C29H27N5O4/c1-5-26-32-33-29-28(31-21-8-6-7-9-22(21)34(26)29)30-20-13-11-19(12-14-20)23(35)15-10-18-16-24(36-2)27(38-4)25(17-18)37-3/h6-17H,5H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H27N5O4/c1-5-26-32-33-29-28(31-21-8-6-7-9-22(21)34(26)29)30-20-13-11-19(12-14-20)23(35)15-10-18-16-24(36-2)27(38-4)25(17-18)37-3/h6-17H,5H2,1-4H3,(H,30,31)/b15-10+

AuxInfo 1/1/N:25,26,27,28,29,1,2,5,6,22,3,4,7,8,23,9,10,12,11,15,13,14,24,16,17,20,18,21,19,34,32,31,30,33,35,36,37,38/E:(2,3)(11,12)(13,14)(16,17)(24,25)(36,37)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s3d4;d9s10;d5;d6s13;s7d8;s9;d10;d16s17;;;s19;s12;w22;s11s23;;;;;s20s25;d19;d20s30;s13d21;s14s19s20;s15s21;d24;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:;0,1.0056,0;3.4743,-3.0107,0;5.2093,-3.0101,0;.8679,-.4978,0;.8679,1.5134,0;3.474,-2.0055,0;5.209,-2.0049,0;6.0725,-7.5074,0;6.9395,-6.0045,0;4.342,-3.5079,0;6.075,-6.5073,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;6.9432,-8.0097,0;7.8102,-6.5068,0;7.8164,-7.512,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;5.2089,-6.0076,0;5.2085,-5.0076,0;4.3423,-4.5079,0;1.4805,3.9881,0;6.0732,-9.5074,0;9.5422,-6.5011,0;8.683,-9.0117,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;3.4765,-5.0082,0;6.9406,-9.0097,0;8.6746,-6.004,0;8.6826,-8.0117,0;-.4327,-.2506,0;-.4337,1.2543,0;3.0418,-3.2615,0;5.6421,-3.2606,0;.8677,-.9978,0;.8679,2.0134,0;3.0402,-1.7569,0;5.6427,-1.7561,0;5.6392,-7.7569,0;6.9386,-5.5045,0;4.7759,-6.2578,0;5.6414,-4.7575,0;1.1078,3.6548,0;1.8531,4.3215,0;1.1471,4.3608,0;5.8244,-9.0737,0;6.3221,-9.9411,0;5.6396,-9.7563,0;9.2936,-6.935,0;9.7908,-6.0673,0;9.976,-6.7497,0;8.183,-9.0118,0;9.183,-9.0115,0;8.6831,-9.5117,0;1.7746,2.9095,0;2.5199,3.5763,0;4.7739,-.2474,0;

Duplicates CHEMBL5186583

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.sdf

Formula	C₂₉H₂₇N₅O₄
MW	509.56
InChIKey	IFPNFAIDTHYHMR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	5.5784
PSA	99.87
MR	146.887
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.74262
PM7_Total_Energy_ev	-6034.98101
PM7_Electronic_Energy_ev	-53002.8032
PM7_Dipole_Debye	8.39616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	525.09
PM7_COSMO_Volue_cubic_ang	595.52
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.311111170784103
OPENEYE_Name	(~{E})-1-[4-[(1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(c3n2c(nn3)CC)Nc4ccc(cc4)C(=O)C=Cc5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3ccccc3n3c2nnc3CC)cc(c1OC)OC
InChI	1/C29H27N5O4/c1-5-26-32-33-29-28(31-21-8-6-7-9-22(21)34(26)29)30-20-13-11-19(12-14-20)23(35)15-10-18-16-24(36-2)27(38-4)25(17-18)37-3/h6-17H,5H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H27N5O4/c1-5-26-32-33-29-28(31-21-8-6-7-9-22(21)34(26)29)30-20-13-11-19(12-14-20)23(35)15-10-18-16-24(36-2)27(38-4)25(17-18)37-3/h6-17H,5H2,1-4H3,(H,30,31)/b15-10+
AuxInfo	1/1/N:25,26,27,28,29,1,2,5,6,22,3,4,7,8,23,9,10,12,11,15,13,14,24,16,17,20,18,21,19,34,32,31,30,33,35,36,37,38/E:(2,3)(11,12)(13,14)(16,17)(24,25)(36,37)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s3d4;d9s10;d5;d6s13;s7d8;s9;d10;d16s17;;;s19;s12;w22;s11s23;;;;;s20s25;d19;d20s30;s13d21;s14s19s20;s15s21;d24;s16s26;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;/rC:;0,1.0056,0;3.4743,-3.0107,0;5.2093,-3.0101,0;.8679,-.4978,0;.8679,1.5134,0;3.474,-2.0055,0;5.209,-2.0049,0;6.0725,-7.5074,0;6.9395,-6.0045,0;4.342,-3.5079,0;6.075,-6.5073,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;6.9432,-8.0097,0;7.8102,-6.5068,0;7.8164,-7.512,0;3.4726,1.0054,0;2.814,2.4976,0;3.4748,.0022,0;5.2089,-6.0076,0;5.2085,-5.0076,0;4.3423,-4.5079,0;1.4805,3.9881,0;6.0732,-9.5074,0;9.5422,-6.5011,0;8.683,-9.0117,0;2.1472,3.2429,0;4.224,1.6775,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;3.4765,-5.0082,0;6.9406,-9.0097,0;8.6746,-6.004,0;8.6826,-8.0117,0;-.4327,-.2506,0;-.4337,1.2543,0;3.0418,-3.2615,0;5.6421,-3.2606,0;.8677,-.9978,0;.8679,2.0134,0;3.0402,-1.7569,0;5.6427,-1.7561,0;5.6392,-7.7569,0;6.9386,-5.5045,0;4.7759,-6.2578,0;5.6414,-4.7575,0;1.1078,3.6548,0;1.8531,4.3215,0;1.1471,4.3608,0;5.8244,-9.0737,0;6.3221,-9.9411,0;5.6396,-9.7563,0;9.2936,-6.935,0;9.7908,-6.0673,0;9.976,-6.7497,0;8.183,-9.0118,0;9.183,-9.0115,0;8.6831,-9.5117,0;1.7746,2.9095,0;2.5199,3.5763,0;4.7739,-.2474,0;
Duplicates	CHEMBL5186583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186583.sdf