CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193359 (2535845)

Formula C₂₆H₁₉NO₅

MW 425.44

InChIKey BYNNHJKUVWSBBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.183

PSA 58.92

MR 119.985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.08931

PM7_Total_Energy_ev -5110.03902

PM7_Electronic_Energy_ev -45026.97478

PM7_Dipole_Debye 2.50862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 399.32

PM7_COSMO_Volue_cubic_ang 481.23

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 2.829005435498748

OPENEYE_Name [8-(1-naphthyl)-9,13,16-trioxa-2-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),3,5,7,10,12(17)-hexaen-7-yl] acetate

SMILES c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc6c(cc5O3)OCCO6)OC(=O)C

Canonical_SMILES CC(=O)OC1=C(Oc2c(n3c1ccc3)cc1c(c2)OCCO1)c1cccc2c1cccc2

InChI 1/C26H19NO5/c1-16(28)31-26-20-10-5-11-27(20)21-14-23-24(30-13-12-29-23)15-22(21)32-25(26)19-9-4-7-17-6-2-3-8-18(17)19/h2-11,14-15H,12-13H2,1H3

InChI_3D 1S/C26H19NO5/c1-16(28)31-26-20-10-5-11-27(20)21-14-23-24(30-13-12-29-23)15-22(21)32-25(26)19-9-4-7-17-6-2-3-8-18(17)19/h2-11,14-15H,12-13H2,1H3

AuxInfo 1/0/N:26,1,2,3,4,5,7,6,8,9,12,24,25,10,11,23,13,14,15,20,16,18,17,19,21,22,27,28,30,31,32,29/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;;;d4;d5s7;d6s13;d8s14;d10;s10;d11s16;s11d17;d9;s15;s20d21;;;s24;s23;s12s16s20;d23;s18s21;s17s24;s19s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s26;/rC:;0,1.0057,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.6535,4.2781,0;1.7248,5.6316,0;.4821,4.0646,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;.7356,5.778,0;1.4713,3.9182,0;.1142,4.9945,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;-.6214,6.8543,0;-1.2428,6.0708,0;6.5828,1.6077,0;3.0927,4.7044,0;5.9457,3.2183,0;1.6964,2.9439,0;.3678,6.7079,0;-.875,5.1409,0;4.8694,1.8612,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.0716,4.0037,0;2.0355,6.0233,0;.1714,3.6729,0;3.4644,6.0081,0;-.4635,7.3287,0;-1.0612,7.0922,0;-1.5747,6.4448,0;-1.6688,5.8089,0;6.8935,1.9994,0;6.2721,1.2159,0;6.9746,1.297,0;

Duplicates CHEMBL5193359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.sdf

Formula	C₂₆H₁₉NO₅
MW	425.44
InChIKey	BYNNHJKUVWSBBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.183
PSA	58.92
MR	119.985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.08931
PM7_Total_Energy_ev	-5110.03902
PM7_Electronic_Energy_ev	-45026.97478
PM7_Dipole_Debye	2.50862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	399.32
PM7_COSMO_Volue_cubic_ang	481.23
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	2.829005435498748
OPENEYE_Name	[8-(1-naphthyl)-9,13,16-trioxa-2-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),3,5,7,10,12(17)-hexaen-7-yl] acetate
SMILES	c1ccc2c(c1)cccc2C3=C(c4cccn4-c5cc6c(cc5O3)OCCO6)OC(=O)C
Canonical_SMILES	CC(=O)OC1=C(Oc2c(n3c1ccc3)cc1c(c2)OCCO1)c1cccc2c1cccc2
InChI	1/C26H19NO5/c1-16(28)31-26-20-10-5-11-27(20)21-14-23-24(30-13-12-29-23)15-22(21)32-25(26)19-9-4-7-17-6-2-3-8-18(17)19/h2-11,14-15H,12-13H2,1H3
InChI_3D	1S/C26H19NO5/c1-16(28)31-26-20-10-5-11-27(20)21-14-23-24(30-13-12-29-23)15-22(21)32-25(26)19-9-4-7-17-6-2-3-8-18(17)19/h2-11,14-15H,12-13H2,1H3
AuxInfo	1/0/N:26,1,2,3,4,5,7,6,8,9,12,24,25,10,11,23,13,14,15,20,16,18,17,19,21,22,27,28,30,31,32,29/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;s4;;;d4;d5s7;d6s13;d8s14;d10;s10;d11s16;s11d17;d9;s15;s20d21;;;s24;s23;s12s16s20;d23;s18s21;s17s24;s19s25;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s26;/rC:;0,1.0057,0;3.4748,.0022,0;4.606,5.2769,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.6535,4.2781,0;1.7248,5.6316,0;.4821,4.0646,0;3.6413,5.5404,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;2.0927,4.7017,0;.7356,5.778,0;1.4713,3.9182,0;.1142,4.9945,0;3.7182,3.9242,0;2.5985,2.5124,0;3.4983,2.9487,0;5.7993,2.2291,0;-.6214,6.8543,0;-1.2428,6.0708,0;6.5828,1.6077,0;3.0927,4.7044,0;5.9457,3.2183,0;1.6964,2.9439,0;.3678,6.7079,0;-.875,5.1409,0;4.8694,1.8612,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;4.9961,5.5897,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;5.0716,4.0037,0;2.0355,6.0233,0;.1714,3.6729,0;3.4644,6.0081,0;-.4635,7.3287,0;-1.0612,7.0922,0;-1.5747,6.4448,0;-1.6688,5.8089,0;6.8935,1.9994,0;6.2721,1.2159,0;6.9746,1.297,0;
Duplicates	CHEMBL5193359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193359.sdf