CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196400_p0 (2539191)

Formula C₂₁H₂₁NO₆

MW 383.4

InChIKey BZXJPQOCRMLRHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

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 1.83

logP 2.2582

PSA 104.14

MR 101.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.54626

PM7_Total_Energy_ev -4820.59194

PM7_Electronic_Energy_ev -36875.70167

PM7_Dipole_Debye 2.69082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -2.109

PM7_COSMO_Area_square_ang 395.25

PM7_COSMO_Volue_cubic_ang 438.19

PM7_Electron_Affinity_ev 2.109

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 6.936

PM7_Global_Hardness_ev 3.468

PM7_Global_Softness_ev 0.28835063437139563

PM7_Chemical_Potential_ev -5.577

PM7_Electronigativity_ev 5.577

PM7_Back_Donation_Energy_ev -0.867

PM7_Electrophilicity_ev 4.484274653979239

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

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

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

InChI 1/C21H21NO6/c1-3-22(4-2)10-17(25)28-11-12-8-14-19(16(24)9-12)21(27)18-13(20(14)26)6-5-7-15(18)23/h5-9,23-24H,3-4,10-11H2,1-2H3

InChI_3D 1S/C21H21NO6/c1-3-22(4-2)10-17(25)28-11-12-8-14-19(16(24)9-12)21(27)18-13(20(14)26)6-5-7-15(18)23/h5-9,23-24H,3-4,10-11H2,1-2H3

AuxInfo 1/0/N:16,17,20,21,1,2,3,4,5,19,18,10,6,7,11,12,15,8,9,13,14,22,26,27,25,23,24,28/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s10;s15;s16;s17;s19s20s21;d13;d14;d15;s11;s12;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9487,3.0073,0;8.6827,6.0062,0;10.4128,3.0051,0;6.0817,1.5078,0;7.8151,3.5067,0;8.6821,5.0062,0;9.5471,3.5056,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.083,3.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;8.1827,6.0065,0;9.1827,6.0059,0;8.683,6.5062,0;10.6631,3.4379,0;10.1626,2.5722,0;10.8457,2.7548,0;5.832,1.941,0;6.3315,1.0747,0;7.5654,3.9399,0;8.0648,3.0736,0;9.1821,5.0059,0;8.1821,5.0065,0;9.2968,3.0728,0;9.7974,3.9385,0;1.3005,-1.7479,0;4.7739,-1.7517,0;

Duplicates CHEMBL5196400_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.sdf

Formula	C₂₁H₂₁NO₆
MW	383.4
InChIKey	BZXJPQOCRMLRHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
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	1.83
logP	2.2582
PSA	104.14
MR	101.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.54626
PM7_Total_Energy_ev	-4820.59194
PM7_Electronic_Energy_ev	-36875.70167
PM7_Dipole_Debye	2.69082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-2.109
PM7_COSMO_Area_square_ang	395.25
PM7_COSMO_Volue_cubic_ang	438.19
PM7_Electron_Affinity_ev	2.109
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	6.936
PM7_Global_Hardness_ev	3.468
PM7_Global_Softness_ev	0.28835063437139563
PM7_Chemical_Potential_ev	-5.577
PM7_Electronigativity_ev	5.577
PM7_Back_Donation_Energy_ev	-0.867
PM7_Electrophilicity_ev	4.484274653979239
OPENEYE_Name	(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl 2-(diethylamino)acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN(CC)CC)C2=O
Canonical_SMILES	CCN(CC(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)CC
InChI	1/C21H21NO6/c1-3-22(4-2)10-17(25)28-11-12-8-14-19(16(24)9-12)21(27)18-13(20(14)26)6-5-7-15(18)23/h5-9,23-24H,3-4,10-11H2,1-2H3
InChI_3D	1S/C21H21NO6/c1-3-22(4-2)10-17(25)28-11-12-8-14-19(16(24)9-12)21(27)18-13(20(14)26)6-5-7-15(18)23/h5-9,23-24H,3-4,10-11H2,1-2H3
AuxInfo	1/0/N:16,17,20,21,1,2,3,4,5,19,18,10,6,7,11,12,15,8,9,13,14,22,26,27,25,23,24,28/E:(1,2)(3,4)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;;;;s10;s15;s16;s17;s19s20s21;d13;d14;d15;s11;s12;s15s18;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.9487,3.0073,0;8.6827,6.0062,0;10.4128,3.0051,0;6.0817,1.5078,0;7.8151,3.5067,0;8.6821,5.0062,0;9.5471,3.5056,0;8.6814,4.0062,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.083,3.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;8.1827,6.0065,0;9.1827,6.0059,0;8.683,6.5062,0;10.6631,3.4379,0;10.1626,2.5722,0;10.8457,2.7548,0;5.832,1.941,0;6.3315,1.0747,0;7.5654,3.9399,0;8.0648,3.0736,0;9.1821,5.0059,0;8.1821,5.0065,0;9.2968,3.0728,0;9.7974,3.9385,0;1.3005,-1.7479,0;4.7739,-1.7517,0;
Duplicates	CHEMBL5196400_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196400_p0.sdf