CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192605_p7 (2535011)

Formula C₃₁H₂₈FN₂O₈

MW 575.57

InChIKey PAPUJPWKDGTRQS-CTDYWLSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.29

logP 3.5342

PSA 120.72

MR 155.314

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.76224

PM7_Total_Energy_ev -7378.26463

PM7_Electronic_Energy_ev -66619.17114

PM7_Dipole_Debye 15.03811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.436

PM7_LUMO_Energy_ev -4.275

PM7_COSMO_Area_square_ang 551.91

PM7_COSMO_Volue_cubic_ang 660.27

PM7_Electron_Affinity_ev 4.275

PM7_Ionization_Energy_ev 11.436

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -7.8555

PM7_Electronigativity_ev 7.8555

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 8.617355152911605

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

SMILES c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)C[NH+]4CCN(CC4)c5ccc(cc5)F)C2=O

Canonical_SMILES CC(=O)Oc1cc(COC(=O)C[NH+]2CCN(CC2)c2ccc(cc2)F)cc2c1C(=O)c1c(C2=O)cccc1OC(=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/p+1/fC31H28FN2O8/h33H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.2716,7.2923,0;-5.6288,6.5191,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-5.9289,8.2377,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-2.3636,5.3338,0;-1.0255,6.4598,0;-4.6398,6.7007,0;-3.0069,6.1064,0;-4.2958,7.6456,0;-2.663,7.054,0;-1.3694,5.5122,0;.8674,-1.4976,0;-4.9433,8.4099,0;-1.6758,7.2291,0;.8674,-3.508,0;-3.9989,5.9294,0;-3.311,7.8193,0;-4.9915,10.8203,0;-.3516,8.3455,0;-.4211,3.0422,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.976,10.6451,0;.293,7.5809,0;-.7252,4.7474,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-4.3422,4.9902,0;-2.9711,8.7597,0;-4.651,11.7605,0;-.0118,9.286,0;-1.4056,2.8667,0;-4.3474,10.0553,0;-1.336,8.1696,0;-.0809,3.9826,0;.8674,-4.508,0;-6.7642,7.2062,0;-5.7992,6.049,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-6.2503,8.6207,0;2.1686,-3.249,0;-.4338,-3.249,0;-2.5349,4.8641,0;-.5333,6.5477,0;-.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;-5.8884,10.1528,0;-6.0636,11.1373,0;-6.4683,10.5574,0;.6752,7.9032,0;-.0893,7.2587,0;.6152,7.1987,0;-1.1076,4.4252,0;-.3428,5.0695,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;

Duplicates CHEMBL5192605_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.sdf

Formula	C₃₁H₂₈FN₂O₈
MW	575.57
InChIKey	PAPUJPWKDGTRQS-CTDYWLSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.29
logP	3.5342
PSA	120.72
MR	155.314
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.76224
PM7_Total_Energy_ev	-7378.26463
PM7_Electronic_Energy_ev	-66619.17114
PM7_Dipole_Debye	15.03811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.436
PM7_LUMO_Energy_ev	-4.275
PM7_COSMO_Area_square_ang	551.91
PM7_COSMO_Volue_cubic_ang	660.27
PM7_Electron_Affinity_ev	4.275
PM7_Ionization_Energy_ev	11.436
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-7.8555
PM7_Electronigativity_ev	7.8555
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	8.617355152911605
OPENEYE_Name	(4,5-diacetoxy-9,10-dioxo-2-anthryl)methyl 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetate
SMILES	c1cc2c(c(c1)OC(=O)C)C(=O)c3c(cc(cc3OC(=O)C)COC(=O)C[NH+]4CCN(CC4)c5ccc(cc5)F)C2=O
Canonical_SMILES	CC(=O)Oc1cc(COC(=O)C[NH+]2CCN(CC2)c2ccc(cc2)F)cc2c1C(=O)c1c(C2=O)cccc1OC(=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/p+1/fC31H28FN2O8/h33H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-6.2716,7.2923,0;-5.6288,6.5191,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-5.9289,8.2377,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-2.3636,5.3338,0;-1.0255,6.4598,0;-4.6398,6.7007,0;-3.0069,6.1064,0;-4.2958,7.6456,0;-2.663,7.054,0;-1.3694,5.5122,0;.8674,-1.4976,0;-4.9433,8.4099,0;-1.6758,7.2291,0;.8674,-3.508,0;-3.9989,5.9294,0;-3.311,7.8193,0;-4.9915,10.8203,0;-.3516,8.3455,0;-.4211,3.0422,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-5.976,10.6451,0;.293,7.5809,0;-.7252,4.7474,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;-4.3422,4.9902,0;-2.9711,8.7597,0;-4.651,11.7605,0;-.0118,9.286,0;-1.4056,2.8667,0;-4.3474,10.0553,0;-1.336,8.1696,0;-.0809,3.9826,0;.8674,-4.508,0;-6.7642,7.2062,0;-5.7992,6.049,0;2.1675,-1.7445,0;-.4328,-1.7445,0;-6.2503,8.6207,0;2.1686,-3.249,0;-.4338,-3.249,0;-2.5349,4.8641,0;-.5333,6.5477,0;-.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;-5.8884,10.1528,0;-6.0636,11.1373,0;-6.4683,10.5574,0;.6752,7.9032,0;-.0893,7.2587,0;.6152,7.1987,0;-1.1076,4.4252,0;-.3428,5.0695,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;
Duplicates	CHEMBL5192605_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192605_p7.sdf