CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191219_p0 (2533514)

Formula C₃₁H₃₃N₃O₄

MW 511.62

InChIKey OOEUJMIDERQBAZ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.24

logP 5.4063

PSA 92.51

MR 151.038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.95303

PM7_Total_Energy_ev -5991.73221

PM7_Electronic_Energy_ev -55132.63073

PM7_Dipole_Debye 7.48835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 541.87

PM7_COSMO_Volue_cubic_ang 633.41

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -5.158

PM7_Electronigativity_ev 5.158

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 3.5962373614490404

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[2-[1-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methyl]-4-piperidyl]ethyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)NCCC2CCN(CC2)Cc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCCC1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C

InChI 1/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/f/h33H

InChI_3D 1S/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/b7-6+

AuxInfo 1/1/N:27,26,28,1,2,18,19,30,21,22,5,31,23,24,4,3,6,29,12,11,13,25,10,8,7,15,20,9,16,17,14,32,34,33,37,35,36,38/E:(9,10)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;;s2d6;s3;s4d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;;;s21;s22;s21s22;s11;s12;s13;s15;s25;s30;d5s6;s23s24s29;s20s31;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:-.8675,.4975,0;;11.8343,-1.3097,0;13.7203,-2.0082,0;-.8675,1.5027,0;.8675,1.5027,0;12.0091,-2.2999,0;12.9516,-2.6504,0;11.4061,-3.9287,0;.8675,.4975,0;12.6119,-.6722,0;13.5549,-1.0214,0;10.5148,-4.3999,0;11.2333,-2.9354,0;9.7912,-3.6979,0;13.1185,-3.6364,0;12.3461,-4.2792,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.4788,-5.1542,0;6.1816,-3.4448,0;7.4691,-4.982,0;7.172,-3.2727,0;5.8401,-4.3847,0;12.4467,.3141,0;14.3255,-.384,0;10.3734,-5.3898,0;8.806,-3.8691,0;4.3258,-3.5075,0;3.4605,-3.0063,0;0,2.0104,0;7.8208,-4.0404,0;2.5952,-2.505,0;14.0563,-3.9836,0;12.5138,-5.265,0;3.4634,-1.0063,0;10.2355,-2.7928,0;-1.3001,.2469,0;0,-.5,0;11.3654,-1.136,0;14.1892,-2.1817,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;6.0447,-5.4023,0;6.6482,-5.6246,0;6.1824,-2.9448,0;5.6893,-3.3578,0;7.4669,-5.482,0;7.961,-5.072,0;7.6046,-3.022,0;7.0012,-2.8027,0;5.5174,-4.7666,0;12.9398,.3967,0;11.9535,.2315,0;12.364,.8072,0;14.6442,-.7693,0;14.0068,.0012,0;14.7108,-.0653,0;9.8784,-5.3191,0;10.8684,-5.4606,0;10.3027,-5.8848,0;8.7204,-3.3765,0;8.8916,-4.3617,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;2.1618,-2.7544,0;

Duplicates CHEMBL5191219_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.sdf

Formula	C₃₁H₃₃N₃O₄
MW	511.62
InChIKey	OOEUJMIDERQBAZ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.24
logP	5.4063
PSA	92.51
MR	151.038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.95303
PM7_Total_Energy_ev	-5991.73221
PM7_Electronic_Energy_ev	-55132.63073
PM7_Dipole_Debye	7.48835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	541.87
PM7_COSMO_Volue_cubic_ang	633.41
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-5.158
PM7_Electronigativity_ev	5.158
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	3.5962373614490404
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[2-[1-[(3,7,8-trimethyl-4,5-dioxo-benzo[g]benzofuran-2-yl)methyl]-4-piperidyl]ethyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)NCCC2CCN(CC2)Cc3c(c4c(o3)-c5cc(c(cc5C(=O)C4=O)C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCCC1CCN(CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2cc(C)c(c1)C
InChI	1/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/f/h33H
InChI_3D	1S/C31H33N3O4/c1-19-15-24-25(16-20(19)2)31-28(30(37)29(24)36)21(3)26(38-31)18-34-13-9-22(10-14-34)8-12-33-27(35)7-6-23-5-4-11-32-17-23/h4-7,11,15-17,22H,8-10,12-14,18H2,1-3H3,(H,33,35)/b7-6+
AuxInfo	1/1/N:27,26,28,1,2,18,19,30,21,22,5,31,23,24,4,3,6,29,12,11,13,25,10,8,7,15,20,9,16,17,14,32,34,33,37,35,36,38/E:(9,10)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;;s2d6;s3;s4d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;;;s21;s22;s21s22;s11;s12;s13;s15;s25;s30;d5s6;s23s24s29;s20s31;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:-.8675,.4975,0;;11.8343,-1.3097,0;13.7203,-2.0082,0;-.8675,1.5027,0;.8675,1.5027,0;12.0091,-2.2999,0;12.9516,-2.6504,0;11.4061,-3.9287,0;.8675,.4975,0;12.6119,-.6722,0;13.5549,-1.0214,0;10.5148,-4.3999,0;11.2333,-2.9354,0;9.7912,-3.6979,0;13.1185,-3.6364,0;12.3461,-4.2792,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;6.4788,-5.1542,0;6.1816,-3.4448,0;7.4691,-4.982,0;7.172,-3.2727,0;5.8401,-4.3847,0;12.4467,.3141,0;14.3255,-.384,0;10.3734,-5.3898,0;8.806,-3.8691,0;4.3258,-3.5075,0;3.4605,-3.0063,0;0,2.0104,0;7.8208,-4.0404,0;2.5952,-2.505,0;14.0563,-3.9836,0;12.5138,-5.265,0;3.4634,-1.0063,0;10.2355,-2.7928,0;-1.3001,.2469,0;0,-.5,0;11.3654,-1.136,0;14.1892,-2.1817,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;6.0447,-5.4023,0;6.6482,-5.6246,0;6.1824,-2.9448,0;5.6893,-3.3578,0;7.4669,-5.482,0;7.961,-5.072,0;7.6046,-3.022,0;7.0012,-2.8027,0;5.5174,-4.7666,0;12.9398,.3967,0;11.9535,.2315,0;12.364,.8072,0;14.6442,-.7693,0;14.0068,.0012,0;14.7108,-.0653,0;9.8784,-5.3191,0;10.8684,-5.4606,0;10.3027,-5.8848,0;8.7204,-3.3765,0;8.8916,-4.3617,0;4.5764,-3.0749,0;4.0752,-3.9402,0;3.7111,-2.5736,0;3.2099,-3.4389,0;2.1618,-2.7544,0;
Duplicates	CHEMBL5191219_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191219_p0.sdf