CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189733 (2531848)

Formula C₃₆H₃₃N₃O₆

MW 603.67

InChIKey GPVOGAITWLZNLK-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 8

Unbranched_Chain 3

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 5.66

logP 5.8626

PSA 110.97

MR 175.187

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.69462

PM7_Total_Energy_ev -7194.71333

PM7_Electronic_Energy_ev -67735.07868

PM7_Dipole_Debye 6.0964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 616.36

PM7_COSMO_Volue_cubic_ang 718.13

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.930162604628262

OPENEYE_Name 3-[2-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]oxyethyl]-5,5-dimethyl-imidazolidine-2,4-dione

SMILES C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7C(=O)C(NC7=O)(C)C)(C)C

Canonical_SMILES O=C1NC(C(=O)N1CCOc1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1)(C)C

InChI 1/C36H33N3O6/c1-35(2)28-19-24(43-16-15-39-33(41)36(3,4)38-34(39)42)10-12-26(28)31(40)30-27-11-8-21(17-29(27)45-32(30)35)7-9-23-18-25(13-14-37-23)44-20-22-5-6-22/h8,10-14,17-19,22H,5-6,15-16,20H2,1-4H3,(H,38,42)/f/h38H

InChI_3D 1S/C36H33N3O6/c1-35(2)28-19-24(43-16-15-39-33(41)36(3,4)38-34(39)42)10-12-26(28)31(40)30-27-11-8-21(17-29(27)45-32(30)35)7-9-23-18-25(13-14-37-23)44-20-22-5-6-22/h8,10-14,17-19,22H,5-6,15-16,20H2,1-4H3,(H,38,42)

AuxInfo 1/1/N:30,31,32,33,25,26,1,3,2,6,4,5,7,11,35,36,8,9,10,34,12,27,13,19,20,15,14,17,18,16,22,21,23,24,28,29,37,38,39,40,41,42,45,44,43/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;;;s25;s25s26;s17s21;s23;s28;s28;s29;s29;s27;;s35;s11d13;s24s29;s23s24s35;d22;d23;d24;s18s21;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:2.6025,2.4976,0;1.735,2.0001,0;4.3426,2.488,0;5.2126,2.9916,0;7.8187,7.4988,0;7.8232,8.502,0;-.8675,.4975,0;3.4732,3.9965,0;.8675,.4975,0;6.0774,8.5076,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2116,3.9947,0;6.9499,6.9998,0;6.0818,5.4984,0;6.0772,7.5028,0;4.3398,4.4956,0;6.9496,9.011,0;;5.2095,5.9983,0;6.9478,5.9984,0;2.7926,11.4861,0;3.6063,12.8891,0;2.0396,-3.3167,0;3.0245,-3.1434,0;2.3816,-2.375,0;5.2072,7.0014,0;2.1261,12.2316,0;4.8649,7.941,0;3.4842,6.6953,0;1.4558,11.4895,0;.7098,13.2595,0;.866,-1.5,0;5.2216,11.0145,0;6.0866,10.5128,0;0,2.0104,0;2.624,13.0991,0;3.7078,11.8926,0;7.8134,5.4976,0;2.5825,10.5084,0;4.3509,13.5566,0;4.3361,5.5076,0;0,-1,0;6.9516,10.011,0;4.3422,1.988,0;5.6459,2.7421,0;8.2509,7.2473,0;8.2573,8.7502,0;-1.3001,.2469,0;3.0407,4.2474,0;1.3001,.2469,0;5.6445,8.7577,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;2.7032,-1.9922,0;4.3951,7.7698,0;5.3347,8.1121,0;4.6938,8.4108,0;3.3967,7.1876,0;3.5716,6.203,0;2.9919,6.6079,0;1.8269,11.1544,0;1.0848,11.8246,0;1.1207,11.1184,0;.4161,12.8548,0;1.0035,13.6642,0;.3051,13.5532,0;.616,-1.933,0;1.116,-1.067,0;4.9707,10.582,0;5.4724,11.447,0;6.3375,10.9453,0;5.8357,10.0803,0;2.4204,13.5558,0;

Duplicates CHEMBL5189733

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.sdf

Formula	C₃₆H₃₃N₃O₆
MW	603.67
InChIKey	GPVOGAITWLZNLK-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	8
Unbranched_Chain	3
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	5.66
logP	5.8626
PSA	110.97
MR	175.187
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.69462
PM7_Total_Energy_ev	-7194.71333
PM7_Electronic_Energy_ev	-67735.07868
PM7_Dipole_Debye	6.0964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	616.36
PM7_COSMO_Volue_cubic_ang	718.13
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.930162604628262
OPENEYE_Name	3-[2-[3-[2-[4-(cyclopropylmethoxy)-2-pyridyl]ethynyl]-6,6-dimethyl-11-oxo-naphtho[3,2-b]benzofuran-8-yl]oxyethyl]-5,5-dimethyl-imidazolidine-2,4-dione
SMILES	C(#Cc1cc(ccn1)OCC2CC2)c3ccc4c5c(oc4c3)C(c6cc(ccc6C5=O)OCCN7C(=O)C(NC7=O)(C)C)(C)C
Canonical_SMILES	O=C1NC(C(=O)N1CCOc1ccc2c(c1)C(C)(C)c1c(C2=O)c2c(o1)cc(cc2)C#Cc1nccc(c1)OCC1CC1)(C)C
InChI	1/C36H33N3O6/c1-35(2)28-19-24(43-16-15-39-33(41)36(3,4)38-34(39)42)10-12-26(28)31(40)30-27-11-8-21(17-29(27)45-32(30)35)7-9-23-18-25(13-14-37-23)44-20-22-5-6-22/h8,10-14,17-19,22H,5-6,15-16,20H2,1-4H3,(H,38,42)/f/h38H
InChI_3D	1S/C36H33N3O6/c1-35(2)28-19-24(43-16-15-39-33(41)36(3,4)38-34(39)42)10-12-26(28)31(40)30-27-11-8-21(17-29(27)45-32(30)35)7-9-23-18-25(13-14-37-23)44-20-22-5-6-22/h8,10-14,17-19,22H,5-6,15-16,20H2,1-4H3,(H,38,42)
AuxInfo	1/1/N:30,31,32,33,25,26,1,3,2,6,4,5,7,11,35,36,8,9,10,34,12,27,13,19,20,15,14,17,18,16,22,21,23,24,28,29,37,38,39,40,41,42,45,44,43/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;d7;s1s3d8;s2s9;s4;s5;s14;s10d15;s8d14;s6d10;s7d9;d16;s15s16;;;;s25;s25s26;s17s21;s23;s28;s28;s29;s29;s27;;s35;s11d13;s24s29;s23s24s35;d22;d23;d24;s18s21;s20s34;s19s36;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s25;s26;s26;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s38;/rC:2.6025,2.4976,0;1.735,2.0001,0;4.3426,2.488,0;5.2126,2.9916,0;7.8187,7.4988,0;7.8232,8.502,0;-.8675,.4975,0;3.4732,3.9965,0;.8675,.4975,0;6.0774,8.5076,0;-.8675,1.5027,0;3.47,2.995,0;.8675,1.5027,0;5.2116,3.9947,0;6.9499,6.9998,0;6.0818,5.4984,0;6.0772,7.5028,0;4.3398,4.4956,0;6.9496,9.011,0;;5.2095,5.9983,0;6.9478,5.9984,0;2.7926,11.4861,0;3.6063,12.8891,0;2.0396,-3.3167,0;3.0245,-3.1434,0;2.3816,-2.375,0;5.2072,7.0014,0;2.1261,12.2316,0;4.8649,7.941,0;3.4842,6.6953,0;1.4558,11.4895,0;.7098,13.2595,0;.866,-1.5,0;5.2216,11.0145,0;6.0866,10.5128,0;0,2.0104,0;2.624,13.0991,0;3.7078,11.8926,0;7.8134,5.4976,0;2.5825,10.5084,0;4.3509,13.5566,0;4.3361,5.5076,0;0,-1,0;6.9516,10.011,0;4.3422,1.988,0;5.6459,2.7421,0;8.2509,7.2473,0;8.2573,8.7502,0;-1.3001,.2469,0;3.0407,4.2474,0;1.3001,.2469,0;5.6445,8.7577,0;-1.3012,1.7514,0;2.0396,-3.8167,0;1.5472,-3.2301,0;3.4577,-2.8939,0;3.1951,-3.6134,0;2.7032,-1.9922,0;4.3951,7.7698,0;5.3347,8.1121,0;4.6938,8.4108,0;3.3967,7.1876,0;3.5716,6.203,0;2.9919,6.6079,0;1.8269,11.1544,0;1.0848,11.8246,0;1.1207,11.1184,0;.4161,12.8548,0;1.0035,13.6642,0;.3051,13.5532,0;.616,-1.933,0;1.116,-1.067,0;4.9707,10.582,0;5.4724,11.447,0;6.3375,10.9453,0;5.8357,10.0803,0;2.4204,13.5558,0;
Duplicates	CHEMBL5189733
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189733.sdf