CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195191_p0 (2537874)

Formula C₂₇H₂₃FN₂O₆

MW 490.49

InChIKey XHAHNJJETHETBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.8806

PSA 107.38

MR 135.399

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.0344

PM7_Total_Energy_ev -6235.58195

PM7_Electronic_Energy_ev -50398.63246

PM7_Dipole_Debye 4.00368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -2.193

PM7_COSMO_Area_square_ang 478.94

PM7_COSMO_Volue_cubic_ang 541.86

PM7_Electron_Affinity_ev 2.193

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 6.115

PM7_Global_Hardness_ev 3.0575

PM7_Global_Softness_ev 0.3270645952575634

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.764375

PM7_Electrophilicity_ev 4.50821753883892

OPENEYE_Name (4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]acetate

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCN(CC4)c5ccc(cc5)F)C2=O

Canonical_SMILES O=C(CN1CCN(CC1)c1ccc(cc1)F)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI 1/C27H23FN2O6/c28-17-4-6-18(7-5-17)30-10-8-29(9-11-30)14-23(33)36-15-16-12-20-25(22(32)13-16)27(35)24-19(26(20)34)2-1-3-21(24)31/h1-7,12-13,31-32H,8-11,14-15H2

InChI_3D 1S/C27H23FN2O6/c28-17-4-6-18(7-5-17)30-10-8-29(9-11-30)14-23(33)36-15-16-12-20-25(22(32)13-16)27(35)24-19(26(20)34)2-1-3-21(24)31/h1-7,12-13,31-32H,8-11,14-15H2

AuxInfo 1/0/N:1,2,5,6,7,3,4,24,25,22,23,8,9,27,26,14,18,15,10,11,16,17,21,12,13,19,20,36,29,28,33,34,32,30,31,35/E:(4,5)(6,7)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;s10s11;s12s13;;;;s22;s23;s14;s21;s15s22s23;s24s25s27;d19;d20;d21;s16;s17;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:2.6038,10.5323,0;2.6102,9.5268,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7326,11.0346,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8766,6.5167,0;-.8722,6.5157,0;1.7368,9.0285,0;.8708,7.522,0;.865,9.5296,0;-.0027,8.0252,0;.0014,6.0126,0;.8674,-1.4976,0;.8678,10.5313,0;-.8704,7.5231,0;.8674,-3.508,0;1.7436,8.0257,0;-.0001,9.028,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6113,7.5286,0;-.866,9.5282,0;1.7334,4.0126,0;.0016,11.031,0;-1.7363,8.0234,0;.0014,4.0126,0;.8674,-4.508,0;3.0359,10.7839,0;3.0434,9.2771,0;2.1675,-1.7445,0;-.4328,-1.7445,0;1.7315,11.5346,0;2.1686,-3.249,0;-.4338,-3.249,0;1.3102,6.2678,0;-1.3053,6.2659,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.5014,5.0126,0;-.4986,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4313,10.7809,0;-2.1694,7.7736,0;

Duplicates CHEMBL5195191_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.sdf

Formula	C₂₇H₂₃FN₂O₆
MW	490.49
InChIKey	XHAHNJJETHETBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.8806
PSA	107.38
MR	135.399
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.0344
PM7_Total_Energy_ev	-6235.58195
PM7_Electronic_Energy_ev	-50398.63246
PM7_Dipole_Debye	4.00368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-2.193
PM7_COSMO_Area_square_ang	478.94
PM7_COSMO_Volue_cubic_ang	541.86
PM7_Electron_Affinity_ev	2.193
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	6.115
PM7_Global_Hardness_ev	3.0575
PM7_Global_Softness_ev	0.3270645952575634
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.764375
PM7_Electrophilicity_ev	4.50821753883892
OPENEYE_Name	(4,5-dihydroxy-9,10-dioxo-2-anthryl)methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]acetate
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)COC(=O)CN4CCN(CC4)c5ccc(cc5)F)C2=O
Canonical_SMILES	O=C(CN1CCN(CC1)c1ccc(cc1)F)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C27H23FN2O6/c28-17-4-6-18(7-5-17)30-10-8-29(9-11-30)14-23(33)36-15-16-12-20-25(22(32)13-16)27(35)24-19(26(20)34)2-1-3-21(24)31/h1-7,12-13,31-32H,8-11,14-15H2
InChI_3D	1S/C27H23FN2O6/c28-17-4-6-18(7-5-17)30-10-8-29(9-11-30)14-23(33)36-15-16-12-20-25(22(32)13-16)27(35)24-19(26(20)34)2-1-3-21(24)31/h1-7,12-13,31-32H,8-11,14-15H2
AuxInfo	1/0/N:1,2,5,6,7,3,4,24,25,22,23,8,9,27,26,14,18,15,10,11,16,17,21,12,13,19,20,36,29,28,33,34,32,30,31,35/E:(4,5)(6,7)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;s10s11;s12s13;;;;s22;s23;s14;s21;s15s22s23;s24s25s27;d19;d20;d21;s16;s17;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;/rC:2.6038,10.5323,0;2.6102,9.5268,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7326,11.0346,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8766,6.5167,0;-.8722,6.5157,0;1.7368,9.0285,0;.8708,7.522,0;.865,9.5296,0;-.0027,8.0252,0;.0014,6.0126,0;.8674,-1.4976,0;.8678,10.5313,0;-.8704,7.5231,0;.8674,-3.508,0;1.7436,8.0257,0;-.0001,9.028,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0014,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6113,7.5286,0;-.866,9.5282,0;1.7334,4.0126,0;.0016,11.031,0;-1.7363,8.0234,0;.0014,4.0126,0;.8674,-4.508,0;3.0359,10.7839,0;3.0434,9.2771,0;2.1675,-1.7445,0;-.4328,-1.7445,0;1.7315,11.5346,0;2.1686,-3.249,0;-.4338,-3.249,0;1.3102,6.2678,0;-1.3053,6.2659,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.5014,5.0126,0;-.4986,5.0126,0;1.3674,2.5126,0;.3674,2.5126,0;-.4313,10.7809,0;-2.1694,7.7736,0;
Duplicates	CHEMBL5195191_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195191_p0.sdf