CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195085_t1 (2537756)

Formula C₂₀H₁₃O₆

MW 349.32

InChIKey KULQLQKYTLVRKD-UGSBDRNCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.07

logP 0.262

PSA 115.06

MR 89.8232

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.49553

PM7_Total_Energy_ev -4403.4985

PM7_Electronic_Energy_ev -33555.35909

PM7_Dipole_Debye 11.47627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.888

PM7_LUMO_Energy_ev 1.184

PM7_COSMO_Area_square_ang 312.37

PM7_COSMO_Volue_cubic_ang 371.84

PM7_Electron_Affinity_ev -1.184

PM7_Ionization_Energy_ev 4.888

PM7_Energy_Gap_ev 6.072

PM7_Global_Hardness_ev 3.036

PM7_Global_Softness_ev 0.32938076416337286

PM7_Chemical_Potential_ev -1.852

PM7_Electronigativity_ev 1.852

PM7_Back_Donation_Energy_ev -0.759

PM7_Electrophilicity_ev 0.5648722002635046

OPENEYE_Name (7~{R},8~{R},9~{R},12~{c}~{R})-7,8,9-trihydroxy-4,10-dioxo-7,8,9,12~{c}-tetrahydroperylen-3-olate

SMILES c1cc(c2c(=O)ccc3c4c-5c(c(=O)ccc5c1C32)C(C(C4O)O)O)[O-]

Canonical_SMILES O[C@H]1[C@@H](O)[C@H](O)C2=C3C1=C1C=CC(=O)C4=C(O)C=CC(=C3C=CC2=O)[C@H]14

InChI 1/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,13,18-21,24-26H/p-1/fC20H13O6/h21h/q-1

InChI_3D 1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,13,18-21,24-26H/t13-,18-,19-,20-/m1/s1

AuxInfo 1/1/N:1,2,15,3,4,16,5,6,9,13,17,14,7,8,11,10,12,18,19,20,22,21,23,24,25,26/F:m/rA:39cCCCCCCCCCCCCCCCCCCCCOO-OOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2d5;s5;s6;s7;s7;s8d9;d8;s3d10;s4s12;s9;d15;s10s16;s11;s12;s18s19;d17;s13;d14;s18;s19;s20;s1;s2;s3;s4;s7;s15;s16;s18;s19;s20;s24;s25;s26;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.0096,-2.0162,0;-1.7405,-3.0346,0;.015,-3.0296,0;.881,-1.5116,0;-.8736,-3.5331,0;-2.612,-3.5362,0;.8799,-.5024,0;-3.4897,-3.0367,0;.8936,-3.5343,0;1.7718,-3.0249,0;1.766,-2.0055,0;-.8695,-4.5346,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;2.6269,-1.4968,0;1.7444,.0001,0;-4.3536,-3.5403,0;.1146,-4.3571,0;-3.2112,-6.1836,0;-.614,-6.3803,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;-.4227,-2.2674,0;.8947,-4.0343,0;2.2058,-3.2732,0;-.6968,-5.0038,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;.4375,-4.7389,0;-3.7036,-6.2703,0;-.784,-6.8506,0;

Duplicates CHEMBL5195085_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.sdf

Formula	C₂₀H₁₃O₆
MW	349.32
InChIKey	KULQLQKYTLVRKD-UGSBDRNCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.07
logP	0.262
PSA	115.06
MR	89.8232
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.49553
PM7_Total_Energy_ev	-4403.4985
PM7_Electronic_Energy_ev	-33555.35909
PM7_Dipole_Debye	11.47627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.888
PM7_LUMO_Energy_ev	1.184
PM7_COSMO_Area_square_ang	312.37
PM7_COSMO_Volue_cubic_ang	371.84
PM7_Electron_Affinity_ev	-1.184
PM7_Ionization_Energy_ev	4.888
PM7_Energy_Gap_ev	6.072
PM7_Global_Hardness_ev	3.036
PM7_Global_Softness_ev	0.32938076416337286
PM7_Chemical_Potential_ev	-1.852
PM7_Electronigativity_ev	1.852
PM7_Back_Donation_Energy_ev	-0.759
PM7_Electrophilicity_ev	0.5648722002635046
OPENEYE_Name	(7~{R},8~{R},9~{R},12~{c}~{R})-7,8,9-trihydroxy-4,10-dioxo-7,8,9,12~{c}-tetrahydroperylen-3-olate
SMILES	c1cc(c2c(=O)ccc3c4c-5c(c(=O)ccc5c1C32)C(C(C4O)O)O)[O-]
Canonical_SMILES	O[C@H]1[C@@H](O)[C@H](O)C2=C3C1=C1C=CC(=O)C4=C(O)C=CC(=C3C=CC2=O)[C@H]14
InChI	1/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,13,18-21,24-26H/p-1/fC20H13O6/h21h/q-1
InChI_3D	1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,13,18-21,24-26H/t13-,18-,19-,20-/m1/s1
AuxInfo	1/1/N:1,2,15,3,4,16,5,6,9,13,17,14,7,8,11,10,12,18,19,20,22,21,23,24,25,26/F:m/rA:39cCCCCCCCCCCCCCCCCCCCCOO-OOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2d5;s5;s6;s7;s7;s8d9;d8;s3d10;s4s12;s9;d15;s10s16;s11;s12;s18s19;d17;s13;d14;s18;s19;s20;s1;s2;s3;s4;s7;s15;s16;s18;s19;s20;s24;s25;s26;/rC:-.8679,-.5076,0;-2.6129,-1.5134,0;;-3.4918,-2.0187,0;-.8646,-1.5115,0;-1.7375,-2.0207,0;.0096,-2.0162,0;-1.7405,-3.0346,0;.015,-3.0296,0;.881,-1.5116,0;-.8736,-3.5331,0;-2.612,-3.5362,0;.8799,-.5024,0;-3.4897,-3.0367,0;.8936,-3.5343,0;1.7718,-3.0249,0;1.766,-2.0055,0;-.8695,-4.5346,0;-2.6122,-4.5393,0;-1.7418,-5.0422,0;2.6269,-1.4968,0;1.7444,.0001,0;-4.3536,-3.5403,0;.1146,-4.3571,0;-3.2112,-6.1836,0;-.614,-6.3803,0;-1.302,-.2595,0;-2.612,-1.0134,0;-.0026,.5,0;-3.9248,-1.7688,0;-.4227,-2.2674,0;.8947,-4.0343,0;2.2058,-3.2732,0;-.6968,-5.0038,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;.4375,-4.7389,0;-3.7036,-6.2703,0;-.784,-6.8506,0;
Duplicates	CHEMBL5195085_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t1.sdf