CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195085_t0 (2537755)

Formula C₂₀H₁₄O₆

MW 350.33

InChIKey LYFFSXMYKSNTOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.055

PSA 118.22

MR 94.9749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.22077

PM7_Total_Energy_ev -4416.96859

PM7_Electronic_Energy_ev -33987.24298

PM7_Dipole_Debye 7.40213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -2.105

PM7_COSMO_Area_square_ang 311

PM7_COSMO_Volue_cubic_ang 366.49

PM7_Electron_Affinity_ev 2.105

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 4.479741076568796

OPENEYE_Name (10~{R},11~{R},12~{R})-4,9,10,11,12-pentahydroxy-11,12-dihydro-10~{H}-perylen-3-one

SMILES c1cc(c2c3c1c4ccc(c5c4c(c3C=CC2=O)C(C(C5O)O)O)O)O

Canonical_SMILES O[C@H]1[C@H](O)c2c(O)ccc3c2c([C@H]1O)c1C=CC(=O)c2c1c3ccc2O

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/h1-6,18-21,23-26H

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/h1-6,18-21,23-26H/t18-,19-,20-/m1/s1

AuxInfo 1/0/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/rA:40cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2d5;s5;s6;d7;s7;d8s9;s8;s3d10;s4d12;s9;d15;s10s16;s11;s12;s18s19;d17;s13;s14;s18;s19;s20;s1;s2;s3;s4;s15;s16;s18;s19;s20;s22;s23;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;.8947,-4.0343,0;2.2058,-3.2732,0;-.6968,-5.0038,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;1.743,.5001,0;-4.3516,-4.0403,0;.4375,-4.7389,0;-3.7036,-6.2703,0;-.784,-6.8506,0;

Duplicates CHEMBL5195085_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.sdf

Formula	C₂₀H₁₄O₆
MW	350.33
InChIKey	LYFFSXMYKSNTOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.055
PSA	118.22
MR	94.9749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.22077
PM7_Total_Energy_ev	-4416.96859
PM7_Electronic_Energy_ev	-33987.24298
PM7_Dipole_Debye	7.40213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-2.105
PM7_COSMO_Area_square_ang	311
PM7_COSMO_Volue_cubic_ang	366.49
PM7_Electron_Affinity_ev	2.105
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	4.479741076568796
OPENEYE_Name	(10~{R},11~{R},12~{R})-4,9,10,11,12-pentahydroxy-11,12-dihydro-10~{H}-perylen-3-one
SMILES	c1cc(c2c3c1c4ccc(c5c4c(c3C=CC2=O)C(C(C5O)O)O)O)O
Canonical_SMILES	O[C@H]1[C@H](O)c2c(O)ccc3c2c([C@H]1O)c1C=CC(=O)c2c1c3ccc2O
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/h1-6,18-21,23-26H
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/h1-6,18-21,23-26H/t18-,19-,20-/m1/s1
AuxInfo	1/0/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/rA:40cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2d5;s5;s6;d7;s7;d8s9;s8;s3d10;s4d12;s9;d15;s10s16;s11;s12;s18s19;d17;s13;s14;s18;s19;s20;s1;s2;s3;s4;s15;s16;s18;s19;s20;s22;s23;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;.8947,-4.0343,0;2.2058,-3.2732,0;-.6968,-5.0038,0;-3.1046,-4.4524,0;-2.0628,-5.4255,0;1.743,.5001,0;-4.3516,-4.0403,0;.4375,-4.7389,0;-3.7036,-6.2703,0;-.784,-6.8506,0;
Duplicates	CHEMBL5195085_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195085_t0.sdf