CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192605_p0 (2535010)

Formula C₃₁H₂₇FN₂O₈

MW 574.56

InChIKey PAPUJPWKDGTRQS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.29

logP 3.32

PSA 119.52

MR 154.351

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.26022

PM7_Total_Energy_ev -7371.21659

PM7_Electronic_Energy_ev -65915.36931

PM7_Dipole_Debye 6.45249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -1.911

PM7_COSMO_Area_square_ang 550.67

PM7_COSMO_Volue_cubic_ang 655.99

PM7_Electron_Affinity_ev 1.911

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 6.335

PM7_Global_Hardness_ev 3.1675

PM7_Global_Softness_ev 0.31570639305445936

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -0.791875

PM7_Electrophilicity_ev 4.071217403314917

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

SMILES c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)CN4CCN(CC4)c5ccc(cc5)F)C2=O

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

InChI 1/C31H27FN2O8/c1-18(35)41-25-5-3-4-23-28(25)31(39)29-24(30(23)38)14-20(15-26(29)42-19(2)36)17-40-27(37)16-33-10-12-34(13-11-33)22-8-6-21(32)7-9-22/h3-9,14-15H,10-13,16-17H2,1-2H3

InChI_3D 1S/C31H27FN2O8/c1-18(35)41-25-5-3-4-23-28(25)31(39)29-24(30(23)38)14-20(15-26(29)42-19(2)36)17-40-27(37)16-33-10-12-34(13-11-33)22-8-6-21(32)7-9-22/h3-9,14-15H,10-13,16-17H2,1-2H3

AuxInfo 1/0/N:28,29,1,2,5,6,7,3,4,26,27,24,25,8,9,31,30,21,22,14,18,15,10,11,16,17,23,12,13,19,20,42,33,32,36,37,38,34,35,41,39,40/E:(6,7)(8,9)(10,11)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;s10s11;s12s13;;;;;;s24;s25;s21;s22;s14;s23;s15s24s25;s26s27s31;d19;d20;d21;d22;d23;s16s21;s17s22;s23s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:-.869,10.5323,0;-.8754,9.5268,0;1.7349,-1.9951,0;-.0001,-1.9951,0;.0022,11.0346,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8582,6.5167,0;2.607,6.5157,0;-.002,9.0285,0;.864,7.522,0;.8698,9.5296,0;1.7375,8.0252,0;1.7334,6.0126,0;.8674,-1.4976,0;.867,10.5313,0;2.6052,7.5231,0;.8674,-3.508,0;-.0088,8.0257,0;1.7349,9.028,0;1.7335,12.031,0;4.3373,7.5238,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5997,12.5308,0;5.2031,8.0241,0;1.7334,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8765,7.5286,0;2.6008,9.5282,0;.8676,12.5313,0;4.3377,6.5238,0;.0014,4.0126,0;1.7332,11.031,0;3.4711,8.0234,0;1.7334,4.0126,0;.8674,-4.508,0;-1.3011,10.7839,0;-1.3086,9.2771,0;2.1675,-1.7445,0;-.4328,-1.7445,0;.0033,11.5346,0;2.1686,-3.249,0;-.4338,-3.249,0;.4246,6.2678,0;3.0401,6.2659,0;-.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;2.3498,12.9638,0;2.8495,12.0977,0;3.0327,12.7806,0;5.4533,7.5912,0;4.9529,8.457,0;5.636,8.2743,0;1.2334,5.0126,0;2.2334,5.0126,0;.3674,2.5126,0;1.3674,2.5126,0;

Duplicates CHEMBL5192605_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.sdf

Formula	C₃₁H₂₇FN₂O₈
MW	574.56
InChIKey	PAPUJPWKDGTRQS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.29
logP	3.32
PSA	119.52
MR	154.351
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.26022
PM7_Total_Energy_ev	-7371.21659
PM7_Electronic_Energy_ev	-65915.36931
PM7_Dipole_Debye	6.45249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-1.911
PM7_COSMO_Area_square_ang	550.67
PM7_COSMO_Volue_cubic_ang	655.99
PM7_Electron_Affinity_ev	1.911
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	6.335
PM7_Global_Hardness_ev	3.1675
PM7_Global_Softness_ev	0.31570639305445936
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-0.791875
PM7_Electrophilicity_ev	4.071217403314917
OPENEYE_Name	(4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]acetate
SMILES	c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)CN4CCN(CC4)c5ccc(cc5)F)C2=O
Canonical_SMILES	O=C(CN1CCN(CC1)c1ccc(cc1)F)OCc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(ccc1)OC(=O)C
InChI	1/C31H27FN2O8/c1-18(35)41-25-5-3-4-23-28(25)31(39)29-24(30(23)38)14-20(15-26(29)42-19(2)36)17-40-27(37)16-33-10-12-34(13-11-33)22-8-6-21(32)7-9-22/h3-9,14-15H,10-13,16-17H2,1-2H3
InChI_3D	1S/C31H27FN2O8/c1-18(35)41-25-5-3-4-23-28(25)31(39)29-24(30(23)38)14-20(15-26(29)42-19(2)36)17-40-27(37)16-33-10-12-34(13-11-33)22-8-6-21(32)7-9-22/h3-9,14-15H,10-13,16-17H2,1-2H3
AuxInfo	1/0/N:28,29,1,2,5,6,7,3,4,26,27,24,25,8,9,31,30,21,22,14,18,15,10,11,16,17,23,12,13,19,20,42,33,32,36,37,38,34,35,41,39,40/E:(6,7)(8,9)(10,11)(12,13)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;s10s11;s12s13;;;;;;s24;s25;s21;s22;s14;s23;s15s24s25;s26s27s31;d19;d20;d21;d22;d23;s16s21;s17s22;s23s30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;/rC:-.869,10.5323,0;-.8754,9.5268,0;1.7349,-1.9951,0;-.0001,-1.9951,0;.0022,11.0346,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8582,6.5167,0;2.607,6.5157,0;-.002,9.0285,0;.864,7.522,0;.8698,9.5296,0;1.7375,8.0252,0;1.7334,6.0126,0;.8674,-1.4976,0;.867,10.5313,0;2.6052,7.5231,0;.8674,-3.508,0;-.0088,8.0257,0;1.7349,9.028,0;1.7335,12.031,0;4.3373,7.5238,0;.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5997,12.5308,0;5.2031,8.0241,0;1.7334,5.0126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8765,7.5286,0;2.6008,9.5282,0;.8676,12.5313,0;4.3377,6.5238,0;.0014,4.0126,0;1.7332,11.031,0;3.4711,8.0234,0;1.7334,4.0126,0;.8674,-4.508,0;-1.3011,10.7839,0;-1.3086,9.2771,0;2.1675,-1.7445,0;-.4328,-1.7445,0;.0033,11.5346,0;2.1686,-3.249,0;-.4338,-3.249,0;.4246,6.2678,0;3.0401,6.2659,0;-.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;2.3498,12.9638,0;2.8495,12.0977,0;3.0327,12.7806,0;5.4533,7.5912,0;4.9529,8.457,0;5.636,8.2743,0;1.2334,5.0126,0;2.2334,5.0126,0;.3674,2.5126,0;1.3674,2.5126,0;
Duplicates	CHEMBL5192605_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p0.sdf