CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191341 (2533655)

Formula C₂₅H₁₉NO₄

MW 397.43

InChIKey ZFERURXCTUJRFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.0424

PSA 57.65

MR 114.575

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.07629

PM7_Total_Energy_ev -4692.13636

PM7_Electronic_Energy_ev -37671.28197

PM7_Dipole_Debye 6.31166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.773

PM7_COSMO_Area_square_ang 402.43

PM7_COSMO_Volue_cubic_ang 456.09

PM7_Electron_Affinity_ev 1.773

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 3.9488070992144313

OPENEYE_Name 5-benzyloxy-14,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

SMILES c1ccc(cc1)COc2ccc-3c(c2)C(=O)c4c5c3cc(c(c5ccn4)OC)OC

Canonical_SMILES COc1cc2c3ccc(cc3C(=O)c3c2c(c1OC)ccn3)OCc1ccccc1

InChI 1/C25H19NO4/c1-28-21-13-19-17-9-8-16(30-14-15-6-4-3-5-7-15)12-20(17)24(27)23-22(19)18(10-11-26-23)25(21)29-2/h3-13H,14H2,1-2H3

InChI_3D 1S/C25H19NO4/c1-28-21-13-19-17-9-8-16(30-14-15-6-4-3-5-7-15)12-20(17)24(27)23-22(19)18(10-11-26-23)25(21)29-2/h3-13H,14H2,1-2H3

AuxInfo 1/0/N:23,24,1,2,3,5,6,7,4,8,11,10,9,25,17,18,14,12,15,16,19,13,21,22,20,26,27,28,29,30/E:(4,5)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s8;d12;s4;d9s13s14;s10d14;d5s6;s7d10;s9;s12d19;s13;s16s21;;;s17;s11d21;d22;s19s23;s20s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-.8697,-4.5097,0;-1.7368,-4.0115,0;-.0018,-4.0129,0;.8727,1.5179,0;-1.736,-3.0063,0;-.001,-3.0077,0;.0014,1.0126,0;5.2458,1.0402,0;2.604,2.5267,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-.868,-2.4993,0;;3.473,3.0368,0;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;2.5948,4.5297,0;6.727,2.9351,0;-.8672,-1.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4649,4.0368,0;5.8572,3.4285,0;-.8664,-.4993,0;-.8701,-5.0097,0;-2.1696,-4.2618,0;.4307,-4.2639,0;.8712,2.0179,0;-2.1695,-2.7572,0;.433,-2.7593,0;-.4317,1.2625,0;5.6758,1.2954,0;2.1684,2.7721,0;.876,-1.0054,0;5.69,-.226,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;6.4804,2.5002,0;7.1619,2.6885,0;6.9737,3.3701,0;-1.3672,-1.4989,0;-.3672,-1.4997,0;

Duplicates CHEMBL5191341

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.sdf

Formula	C₂₅H₁₉NO₄
MW	397.43
InChIKey	ZFERURXCTUJRFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.0424
PSA	57.65
MR	114.575
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.07629
PM7_Total_Energy_ev	-4692.13636
PM7_Electronic_Energy_ev	-37671.28197
PM7_Dipole_Debye	6.31166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.773
PM7_COSMO_Area_square_ang	402.43
PM7_COSMO_Volue_cubic_ang	456.09
PM7_Electron_Affinity_ev	1.773
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	3.9488070992144313
OPENEYE_Name	5-benzyloxy-14,15-dimethoxy-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
SMILES	c1ccc(cc1)COc2ccc-3c(c2)C(=O)c4c5c3cc(c(c5ccn4)OC)OC
Canonical_SMILES	COc1cc2c3ccc(cc3C(=O)c3c2c(c1OC)ccn3)OCc1ccccc1
InChI	1/C25H19NO4/c1-28-21-13-19-17-9-8-16(30-14-15-6-4-3-5-7-15)12-20(17)24(27)23-22(19)18(10-11-26-23)25(21)29-2/h3-13H,14H2,1-2H3
InChI_3D	1S/C25H19NO4/c1-28-21-13-19-17-9-8-16(30-14-15-6-4-3-5-7-15)12-20(17)24(27)23-22(19)18(10-11-26-23)25(21)29-2/h3-13H,14H2,1-2H3
AuxInfo	1/0/N:23,24,1,2,3,5,6,7,4,8,11,10,9,25,17,18,14,12,15,16,19,13,21,22,20,26,27,28,29,30/E:(4,5)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;s8;d12;s4;d9s13s14;s10d14;d5s6;s7d10;s9;s12d19;s13;s16s21;;;s17;s11d21;d22;s19s23;s20s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;/rC:-.8697,-4.5097,0;-1.7368,-4.0115,0;-.0018,-4.0129,0;.8727,1.5179,0;-1.736,-3.0063,0;-.001,-3.0077,0;.0014,1.0126,0;5.2458,1.0402,0;2.604,2.5267,0;.8749,-.5054,0;5.2552,.0208,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;2.6179,1.524,0;1.7493,.005,0;-.868,-2.4993,0;;3.473,3.0368,0;4.3484,2.5419,0;3.4985,.0102,0;2.6248,-.4979,0;2.5948,4.5297,0;6.727,2.9351,0;-.8672,-1.4993,0;4.3788,-.4915,0;2.6275,-1.4979,0;3.4649,4.0368,0;5.8572,3.4285,0;-.8664,-.4993,0;-.8701,-5.0097,0;-2.1696,-4.2618,0;.4307,-4.2639,0;.8712,2.0179,0;-2.1695,-2.7572,0;.433,-2.7593,0;-.4317,1.2625,0;5.6758,1.2954,0;2.1684,2.7721,0;.876,-1.0054,0;5.69,-.226,0;2.3483,4.0947,0;2.8413,4.9647,0;2.1598,4.7762,0;6.4804,2.5002,0;7.1619,2.6885,0;6.9737,3.3701,0;-1.3672,-1.4989,0;-.3672,-1.4997,0;
Duplicates	CHEMBL5191341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191341.sdf