CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198197_p0 (2541115)

Formula C₂₆H₂₅NO₈

MW 479.49

InChIKey GMQNIWYRMWPQNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.7796

PSA 116.28

MR 127.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.37966

PM7_Total_Energy_ev -6079.13721

PM7_Electronic_Energy_ev -52841.23236

PM7_Dipole_Debye 3.05893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -1.831

PM7_COSMO_Area_square_ang 468.52

PM7_COSMO_Volue_cubic_ang 552.7

PM7_Electron_Affinity_ev 1.831

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 4.072146632234329

OPENEYE_Name (4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-(1-piperidyl)acetate

SMILES c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)CN4CCCCC4)C2=O

Canonical_SMILES O=C(CN1CCCCC1)OCc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(ccc1)OC(=O)C

InChI 1/C26H25NO8/c1-15(28)34-20-8-6-7-18-23(20)26(32)24-19(25(18)31)11-17(12-21(24)35-16(2)29)14-33-22(30)13-27-9-4-3-5-10-27/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3

InChI_3D 1S/C26H25NO8/c1-15(28)34-20-8-6-7-18-23(20)26(32)24-19(25(18)31)11-17(12-21(24)35-16(2)29)14-33-22(30)13-27-9-4-3-5-10-27/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3

AuxInfo 1/0/N:23,24,18,19,20,1,2,3,21,22,4,5,26,25,15,16,10,6,7,11,12,17,8,9,13,14,27,30,31,32,28,29,35,33,34/E:(4,5)(9,10)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;;s18;s18;s19;s20;s15;s16;s10;s17;s21s22s26;d13;d14;d15;d16;d17;s11s15;s12s16;s17s25;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.4684,11.0301,0;3.4749,10.0246,0;2.5972,11.5324,0;1.7413,7.0145,0;-.0075,7.0135,0;2.6015,9.5263,0;1.7355,8.0198,0;1.7296,10.0274,0;.862,8.523,0;.866,6.5104,0;1.7325,11.0291,0;-.0058,8.0209,0;2.6082,8.5235,0;.8645,9.5258,0;.866,12.5288,0;-1.7378,8.0216,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7318,13.0291,0;-2.6037,8.5219,0;.866,5.5104,0;0,3.0104,0;0,2.0104,0;3.4759,8.0264,0;-.0013,10.026,0;-.0002,13.0286,0;-1.7382,7.0216,0;-.866,4.5104,0;.8663,11.5288,0;-.8716,8.5212,0;.866,4.5104,0;3.9005,11.2817,0;3.908,9.7749,0;2.5962,12.0324,0;2.1749,6.7656,0;-.4406,6.7637,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4817,13.462,0;1.982,12.5962,0;2.1648,13.2792,0;-2.8538,8.089,0;-2.3535,8.9548,0;-3.0366,8.7721,0;.366,5.5104,0;1.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates CHEMBL5198197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.sdf

Formula	C₂₆H₂₅NO₈
MW	479.49
InChIKey	GMQNIWYRMWPQNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.7796
PSA	116.28
MR	127.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.37966
PM7_Total_Energy_ev	-6079.13721
PM7_Electronic_Energy_ev	-52841.23236
PM7_Dipole_Debye	3.05893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-1.831
PM7_COSMO_Area_square_ang	468.52
PM7_COSMO_Volue_cubic_ang	552.7
PM7_Electron_Affinity_ev	1.831
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	4.072146632234329
OPENEYE_Name	(4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-(1-piperidyl)acetate
SMILES	c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)CN4CCCCC4)C2=O
Canonical_SMILES	O=C(CN1CCCCC1)OCc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(ccc1)OC(=O)C
InChI	1/C26H25NO8/c1-15(28)34-20-8-6-7-18-23(20)26(32)24-19(25(18)31)11-17(12-21(24)35-16(2)29)14-33-22(30)13-27-9-4-3-5-10-27/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3
InChI_3D	1S/C26H25NO8/c1-15(28)34-20-8-6-7-18-23(20)26(32)24-19(25(18)31)11-17(12-21(24)35-16(2)29)14-33-22(30)13-27-9-4-3-5-10-27/h6-8,11-12H,3-5,9-10,13-14H2,1-2H3
AuxInfo	1/0/N:23,24,18,19,20,1,2,3,21,22,4,5,26,25,15,16,10,6,7,11,12,17,8,9,13,14,27,30,31,32,28,29,35,33,34/E:(4,5)(9,10)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;;s18;s18;s19;s20;s15;s16;s10;s17;s21s22s26;d13;d14;d15;d16;d17;s11s15;s12s16;s17s25;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.4684,11.0301,0;3.4749,10.0246,0;2.5972,11.5324,0;1.7413,7.0145,0;-.0075,7.0135,0;2.6015,9.5263,0;1.7355,8.0198,0;1.7296,10.0274,0;.862,8.523,0;.866,6.5104,0;1.7325,11.0291,0;-.0058,8.0209,0;2.6082,8.5235,0;.8645,9.5258,0;.866,12.5288,0;-1.7378,8.0216,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7318,13.0291,0;-2.6037,8.5219,0;.866,5.5104,0;0,3.0104,0;0,2.0104,0;3.4759,8.0264,0;-.0013,10.026,0;-.0002,13.0286,0;-1.7382,7.0216,0;-.866,4.5104,0;.8663,11.5288,0;-.8716,8.5212,0;.866,4.5104,0;3.9005,11.2817,0;3.908,9.7749,0;2.5962,12.0324,0;2.1749,6.7656,0;-.4406,6.7637,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4817,13.462,0;1.982,12.5962,0;2.1648,13.2792,0;-2.8538,8.089,0;-2.3535,8.9548,0;-3.0366,8.7721,0;.366,5.5104,0;1.366,5.5104,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	CHEMBL5198197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p0.sdf