CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191684_p0 (2534015)

Formula C₂₂H₂₁NO₇

MW 411.41

InChIKey MMXXLGZCNCBWHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.311

PSA 124.37

MR 109.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.20759

PM7_Total_Energy_ev -5238.78223

PM7_Electronic_Energy_ev -40475.63362

PM7_Dipole_Debye 3.05125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -2.156

PM7_COSMO_Area_square_ang 406.83

PM7_COSMO_Volue_cubic_ang 453.5

PM7_Electron_Affinity_ev 2.156

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 7.023

PM7_Global_Hardness_ev 3.5115

PM7_Global_Softness_ev 0.28477858465043426

PM7_Chemical_Potential_ev -5.6675

PM7_Electronigativity_ev 5.6675

PM7_Back_Donation_Energy_ev -0.877875

PM7_Electrophilicity_ev 4.57362327352983

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCC(CC4)O)C2=O

Canonical_SMILES OC1CCN(CC1)CC(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI 1/C22H21NO7/c24-13-4-6-23(7-5-13)10-18(27)30-11-12-8-15-20(17(26)9-12)22(29)19-14(21(15)28)2-1-3-16(19)25/h1-3,8-9,13,24-26H,4-7,10-11H2

InChI_3D 1S/C22H21NO7/c24-13-4-6-23(7-5-13)10-18(27)30-11-12-8-15-20(17(26)9-12)22(29)19-14(21(15)28)2-1-3-16(19)25/h1-3,8-9,13,24-26H,4-7,10-11H2

AuxInfo 1/0/N:1,2,3,16,17,18,19,4,5,22,21,10,20,6,7,11,12,15,8,9,13,14,23,29,27,28,26,24,25,30/E:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s16;s17;s16s17;s10;s15;s18s19s22;d13;d14;d15;s11;s12;s20;s15s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;s28;s29;/rC:1.7364,11.0301,0;1.7428,10.0246,0;.8652,11.5324,0;.0092,7.0145,0;-1.7396,7.0135,0;.8694,9.5263,0;.0034,8.0198,0;-.0024,10.0274,0;-.8701,8.523,0;-.866,6.5104,0;.0004,11.0291,0;-1.7378,8.0209,0;.8762,8.5235,0;-.8675,9.5258,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,5.5104,0;0,3.0104,0;0,2.0104,0;1.7439,8.0264,0;-1.7334,10.026,0;.866,4.5104,0;-.8658,11.5288,0;-2.6037,8.5212,0;1.1236,-1.3417,0;-.866,4.5104,0;2.1685,11.2817,0;2.176,9.7749,0;.8641,12.0324,0;.4428,6.7656,0;-2.1727,6.7637,0;-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;-.321,-.3833,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.2987,11.2787,0;-3.0368,8.2714,0;.9521,-1.8113,0;

Duplicates CHEMBL5191684_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.sdf

Formula	C₂₂H₂₁NO₇
MW	411.41
InChIKey	MMXXLGZCNCBWHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.311
PSA	124.37
MR	109.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.20759
PM7_Total_Energy_ev	-5238.78223
PM7_Electronic_Energy_ev	-40475.63362
PM7_Dipole_Debye	3.05125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-2.156
PM7_COSMO_Area_square_ang	406.83
PM7_COSMO_Volue_cubic_ang	453.5
PM7_Electron_Affinity_ev	2.156
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	7.023
PM7_Global_Hardness_ev	3.5115
PM7_Global_Softness_ev	0.28477858465043426
PM7_Chemical_Potential_ev	-5.6675
PM7_Electronigativity_ev	5.6675
PM7_Back_Donation_Energy_ev	-0.877875
PM7_Electrophilicity_ev	4.57362327352983
OPENEYE_Name	(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl 2-(4-hydroxy-1-piperidyl)acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCC(CC4)O)C2=O
Canonical_SMILES	OC1CCN(CC1)CC(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C22H21NO7/c24-13-4-6-23(7-5-13)10-18(27)30-11-12-8-15-20(17(26)9-12)22(29)19-14(21(15)28)2-1-3-16(19)25/h1-3,8-9,13,24-26H,4-7,10-11H2
InChI_3D	1S/C22H21NO7/c24-13-4-6-23(7-5-13)10-18(27)30-11-12-8-15-20(17(26)9-12)22(29)19-14(21(15)28)2-1-3-16(19)25/h1-3,8-9,13,24-26H,4-7,10-11H2
AuxInfo	1/0/N:1,2,3,16,17,18,19,4,5,22,21,10,20,6,7,11,12,15,8,9,13,14,23,29,27,28,26,24,25,30/E:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s16;s17;s16s17;s10;s15;s18s19s22;d13;d14;d15;s11;s12;s20;s15s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s27;s28;s29;/rC:1.7364,11.0301,0;1.7428,10.0246,0;.8652,11.5324,0;.0092,7.0145,0;-1.7396,7.0135,0;.8694,9.5263,0;.0034,8.0198,0;-.0024,10.0274,0;-.8701,8.523,0;-.866,6.5104,0;.0004,11.0291,0;-1.7378,8.0209,0;.8762,8.5235,0;-.8675,9.5258,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.866,5.5104,0;0,3.0104,0;0,2.0104,0;1.7439,8.0264,0;-1.7334,10.026,0;.866,4.5104,0;-.8658,11.5288,0;-2.6037,8.5212,0;1.1236,-1.3417,0;-.866,4.5104,0;2.1685,11.2817,0;2.176,9.7749,0;.8641,12.0324,0;.4428,6.7656,0;-2.1727,6.7637,0;-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;-.321,-.3833,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-1.2987,11.2787,0;-3.0368,8.2714,0;.9521,-1.8113,0;
Duplicates	CHEMBL5191684_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191684_p0.sdf