CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198197_p7 (2541116)

Formula C₂₆H₂₆NO₈

MW 480.49

InChIKey GMQNIWYRMWPQNG-MPKOZVKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.9938

PSA 117.48

MR 128.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.32517

PM7_Total_Energy_ev -6086.46685

PM7_Electronic_Energy_ev -53392.15393

PM7_Dipole_Debye 25.28613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.601

PM7_LUMO_Energy_ev -4.109

PM7_COSMO_Area_square_ang 469.92

PM7_COSMO_Volue_cubic_ang 558.28

PM7_Electron_Affinity_ev 4.109

PM7_Ionization_Energy_ev 11.601

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -7.855

PM7_Electronigativity_ev 7.855

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 8.235587960491191

OPENEYE_Name (4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-piperidin-1-ium-1-ylacetate

SMILES c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)C[NH+]4CCCCC4)C2=O

Canonical_SMILES CC(=O)Oc1cc(COC(=O)C[NH+]2CCCCC2)cc2c1C(=O)c1c(C2=O)cccc1OC(=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/p+1/fC26H26NO8/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.9666,10.6008,0;-4.3139,9.836,0;-5.9565,10.4236,0;-3.7003,6.417,0;-5.0371,5.2895,0;-4.6608,8.8922,0;-4.3524,7.1821,0;-5.6504,8.7137,0;-5.3447,7.0041,0;-4.0449,5.4675,0;-6.2936,9.4816,0;-5.6848,6.061,0;-4.0095,8.1296,0;-5.9888,7.7726,0;-7.9225,10.0702,0;-7.0099,4.9456,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.9069,9.8944,0;-7.9944,4.7704,0;-3.4006,4.7027,0;-1.1275,3.3488,0;0,2.0104,0;-3.0256,8.3084,0;-6.9733,7.5974,0;-7.5826,11.0107,0;-6.3659,4.1806,0;-1.4316,5.0539,0;-7.278,9.3057,0;-6.6693,5.8858,0;-2.7563,3.938,0;-4.7982,11.0716,0;-3.8217,9.9241,0;-6.2794,10.8053,0;-3.2083,6.5059,0;-5.2074,4.8194,0;.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;-8.9949,10.3866,0;-8.819,9.4021,0;-9.3991,9.8064,0;-7.9068,4.2781,0;-8.082,5.2627,0;-8.4867,4.6828,0;-3.0182,5.0249,0;-3.783,4.3806,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL5198197_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.sdf

Formula	C₂₆H₂₆NO₈
MW	480.49
InChIKey	GMQNIWYRMWPQNG-MPKOZVKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.9938
PSA	117.48
MR	128.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.32517
PM7_Total_Energy_ev	-6086.46685
PM7_Electronic_Energy_ev	-53392.15393
PM7_Dipole_Debye	25.28613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.601
PM7_LUMO_Energy_ev	-4.109
PM7_COSMO_Area_square_ang	469.92
PM7_COSMO_Volue_cubic_ang	558.28
PM7_Electron_Affinity_ev	4.109
PM7_Ionization_Energy_ev	11.601
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-7.855
PM7_Electronigativity_ev	7.855
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	8.235587960491191
OPENEYE_Name	(4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-piperidin-1-ium-1-ylacetate
SMILES	c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)C[NH+]4CCCCC4)C2=O
Canonical_SMILES	CC(=O)Oc1cc(COC(=O)C[NH+]2CCCCC2)cc2c1C(=O)c1c(C2=O)cccc1OC(=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/p+1/fC26H26NO8/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.9666,10.6008,0;-4.3139,9.836,0;-5.9565,10.4236,0;-3.7003,6.417,0;-5.0371,5.2895,0;-4.6608,8.8922,0;-4.3524,7.1821,0;-5.6504,8.7137,0;-5.3447,7.0041,0;-4.0449,5.4675,0;-6.2936,9.4816,0;-5.6848,6.061,0;-4.0095,8.1296,0;-5.9888,7.7726,0;-7.9225,10.0702,0;-7.0099,4.9456,0;-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-8.9069,9.8944,0;-7.9944,4.7704,0;-3.4006,4.7027,0;-1.1275,3.3488,0;0,2.0104,0;-3.0256,8.3084,0;-6.9733,7.5974,0;-7.5826,11.0107,0;-6.3659,4.1806,0;-1.4316,5.0539,0;-7.278,9.3057,0;-6.6693,5.8858,0;-2.7563,3.938,0;-4.7982,11.0716,0;-3.8217,9.9241,0;-6.2794,10.8053,0;-3.2083,6.5059,0;-5.2074,4.8194,0;.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;-8.9949,10.3866,0;-8.819,9.4021,0;-9.3991,9.8064,0;-7.9068,4.2781,0;-8.082,5.2627,0;-8.4867,4.6828,0;-3.0182,5.0249,0;-3.783,4.3806,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL5198197_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198197_p7.sdf