CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198305_p0 (2541221)

Formula C₂₂H₂₁NO₆

MW 395.41

InChIKey ZXUFBGRVIJJGAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.3402

PSA 104.14

MR 108.392

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.23912

PM7_Total_Energy_ev -4943.50602

PM7_Electronic_Energy_ev -38284.64446

PM7_Dipole_Debye 2.73036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -2.113

PM7_COSMO_Area_square_ang 396.95

PM7_COSMO_Volue_cubic_ang 440.9

PM7_Electron_Affinity_ev 2.113

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 6.873

PM7_Global_Hardness_ev 3.4365

PM7_Global_Softness_ev 0.29099374363451186

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -0.859125

PM7_Electrophilicity_ev 4.480859922886658

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCCCC4)C2=O

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

InChI 1/C22H21NO6/c24-16-6-4-5-14-19(16)22(28)20-15(21(14)27)9-13(10-17(20)25)12-29-18(26)11-23-7-2-1-3-8-23/h4-6,9-10,24-25H,1-3,7-8,11-12H2

InChI_3D 1S/C22H21NO6/c24-16-6-4-5-14-19(16)22(28)20-15(21(14)27)9-13(10-17(20)25)12-29-18(26)11-23-7-2-1-3-8-23/h4-6,9-10,24-25H,1-3,7-8,11-12H2

AuxInfo 1/0/N:16,17,18,1,2,3,19,20,4,5,22,21,10,6,7,11,12,15,8,9,13,14,23,27,28,26,24,25,29/E:(2,3)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;s16;s16;s17;s18;s10;s15;s19s20s22;d13;d14;d15;s11;s12;s15s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/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;-.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;.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;-.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;

Duplicates CHEMBL5198305_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.sdf

Formula	C₂₂H₂₁NO₆
MW	395.41
InChIKey	ZXUFBGRVIJJGAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.3402
PSA	104.14
MR	108.392
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.23912
PM7_Total_Energy_ev	-4943.50602
PM7_Electronic_Energy_ev	-38284.64446
PM7_Dipole_Debye	2.73036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-2.113
PM7_COSMO_Area_square_ang	396.95
PM7_COSMO_Volue_cubic_ang	440.9
PM7_Electron_Affinity_ev	2.113
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	6.873
PM7_Global_Hardness_ev	3.4365
PM7_Global_Softness_ev	0.29099374363451186
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-0.859125
PM7_Electrophilicity_ev	4.480859922886658
OPENEYE_Name	(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl 2-(1-piperidyl)acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCCCC4)C2=O
Canonical_SMILES	O=C(CN1CCCCC1)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C22H21NO6/c24-16-6-4-5-14-19(16)22(28)20-15(21(14)27)9-13(10-17(20)25)12-29-18(26)11-23-7-2-1-3-8-23/h4-6,9-10,24-25H,1-3,7-8,11-12H2
InChI_3D	1S/C22H21NO6/c24-16-6-4-5-14-19(16)22(28)20-15(21(14)27)9-13(10-17(20)25)12-29-18(26)11-23-7-2-1-3-8-23/h4-6,9-10,24-25H,1-3,7-8,11-12H2
AuxInfo	1/0/N:16,17,18,1,2,3,19,20,4,5,22,21,10,6,7,11,12,15,8,9,13,14,23,27,28,26,24,25,29/E:(2,3)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;s16;s16;s17;s18;s10;s15;s19s20s22;d13;d14;d15;s11;s12;s15s21;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/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;-.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;.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;-.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;
Duplicates	CHEMBL5198305_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198305_p0.sdf