CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185061_t1 (2526820)

Formula C₂₀H₁₂ClO₅

MW 367.76

InChIKey LEGUCJVQLNZEAD-VCGLBBLFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 1.5085

PSA 94.83

MR 93.4574

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.42599

PM7_Total_Energy_ev -4362.02686

PM7_Electronic_Energy_ev -33240.0921

PM7_Dipole_Debye 9.08343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.148

PM7_LUMO_Energy_ev 0.995

PM7_COSMO_Area_square_ang 319.14

PM7_COSMO_Volue_cubic_ang 381.1

PM7_Electron_Affinity_ev -0.995

PM7_Ionization_Energy_ev 5.148

PM7_Energy_Gap_ev 6.143

PM7_Global_Hardness_ev 3.0715

PM7_Global_Softness_ev 0.3255738238645613

PM7_Chemical_Potential_ev -2.0765

PM7_Electronigativity_ev 2.0765

PM7_Back_Donation_Energy_ev -0.767875

PM7_Electrophilicity_ev 0.7019131124857562

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

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

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

InChI 1/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,13,18-20,22,25-26H/p-1/fC20H12ClO5/h22h/q-1

InChI_3D 1S/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,13,18-20,22,25-26H/t13-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:1,2,15,3,4,16,5,6,9,13,17,14,7,8,11,10,12,20,18,19,26,22,21,23,24,25/F:m/rA:38cCCCCCCCCCCCCCCCCCCCCOO-OOOClHHHHHHHHHHHH/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;/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;-1.0974,-5.8068,0;-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;

Duplicates CHEMBL5185061_t1;CHEMBL5194221_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.sdf

Formula	C₂₀H₁₂ClO₅
MW	367.76
InChIKey	LEGUCJVQLNZEAD-VCGLBBLFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	1.5085
PSA	94.83
MR	93.4574
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.42599
PM7_Total_Energy_ev	-4362.02686
PM7_Electronic_Energy_ev	-33240.0921
PM7_Dipole_Debye	9.08343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.148
PM7_LUMO_Energy_ev	0.995
PM7_COSMO_Area_square_ang	319.14
PM7_COSMO_Volue_cubic_ang	381.1
PM7_Electron_Affinity_ev	-0.995
PM7_Ionization_Energy_ev	5.148
PM7_Energy_Gap_ev	6.143
PM7_Global_Hardness_ev	3.0715
PM7_Global_Softness_ev	0.3255738238645613
PM7_Chemical_Potential_ev	-2.0765
PM7_Electronigativity_ev	2.0765
PM7_Back_Donation_Energy_ev	-0.767875
PM7_Electrophilicity_ev	0.7019131124857562
OPENEYE_Name	(7~{S},8~{S},9~{R},12~{c}~{R})-8-chloro-7,9-dihydroxy-4,10-dioxo-7,8,9,12~{c}-tetrahydroperylen-3-olate
SMILES	c1cc(c2c(=O)ccc3c4c-5c(c(=O)ccc5c1C32)C(C(C4O)Cl)O)[O-]
Canonical_SMILES	O[C@@H]1[C@H](Cl)[C@H](O)C2=C3C1=C1C=CC(=O)C4=C(O)C=CC(=C3C=CC2=O)[C@H]14
InChI	1/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,13,18-20,22,25-26H/p-1/fC20H12ClO5/h22h/q-1
InChI_3D	1S/C20H13ClO5/c21-18-19(25)15-9-3-6-11(23)16-10(22)4-1-7(13(9)16)8-2-5-12(24)17(14(8)15)20(18)26/h1-6,13,18-20,22,25-26H/t13-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:1,2,15,3,4,16,5,6,9,13,17,14,7,8,11,10,12,20,18,19,26,22,21,23,24,25/F:m/rA:38cCCCCCCCCCCCCCCCCCCCCOO-OOOClHHHHHHHHHHHH/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;/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;-1.0974,-5.8068,0;-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;
Duplicates	CHEMBL5185061_t1;CHEMBL5194221_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185061_t1.sdf