CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193133_s0_t0 (2535597)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey PLKATXVLQJQTSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 1.5359

PSA 115.06

MR 84.3406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.77869

PM7_Total_Energy_ev -4170.91898

PM7_Electronic_Energy_ev -30549.89758

PM7_Dipole_Debye 4.30732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 304.22

PM7_COSMO_Volue_cubic_ang 349.83

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 4.068060510428101

OPENEYE_Name (1~{S},2~{S},3~{R})-1,2,6,7-tetrahydroxy-3-methyl-2,3-dihydro-1~{H}-benzo[a]fluorene-4,11-dione

SMILES c1cc2c(c(c1)O)-c3c(c4c(cc3O)C(=O)C(C(C4O)O)C)C2=O

Canonical_SMILES O[C@H]1[C@@H](C)C(=O)c2c([C@@H]1O)c1C(=O)c3c(c1c(c2)O)c(O)ccc3

InChI 1/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3

InChI_3D 1S/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3/t6-,16-,18-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,16,7,8,11,12,5,10,6,9,14,17,13,15,21,22,20,24,19,23/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d5;d4;s6;s8d9;d3s5;s4d6;s7s9;s8;s10;s14;s15s16;s16;d13;d14;s11;s12;s15;s17;s1;s2;s3;s4;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-2.6075,-1.5147,0;-1.7353,-1.0096,0;-5.2332,-3.0344,0;-1.7342,-3.0343,0;-3.489,-1.0017,0;.0037,-1.0053,0;-1.7411,-.0096,0;;-.8777,.4982,0;1.7249,-.2954,0;-3.4932,-.0017,0;.8716,-1.5021,0;-5.2319,-4.0344,0;-1.735,-4.0343,0;-2.7247,-.1897,0;-2.013,1.8299,0;-6.5433,-1.2643,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-.4227,-2.7772,0;-1.9155,.459,0;.1681,.4709,0;-.5592,.8836,0;1.8093,.1974,0;1.6405,-.7883,0;2.2177,-.3799,0;-4.7985,-4.2838,0;-1.3022,-4.2847,0;-3.0486,.1912,0;-1.8457,2.3011,0;

Duplicates CHEMBL5193133_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	PLKATXVLQJQTSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	1.5359
PSA	115.06
MR	84.3406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.77869
PM7_Total_Energy_ev	-4170.91898
PM7_Electronic_Energy_ev	-30549.89758
PM7_Dipole_Debye	4.30732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	304.22
PM7_COSMO_Volue_cubic_ang	349.83
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	4.068060510428101
OPENEYE_Name	(1~{S},2~{S},3~{R})-1,2,6,7-tetrahydroxy-3-methyl-2,3-dihydro-1~{H}-benzo[a]fluorene-4,11-dione
SMILES	c1cc2c(c(c1)O)-c3c(c4c(cc3O)C(=O)C(C(C4O)O)C)C2=O
Canonical_SMILES	O[C@H]1[C@@H](C)C(=O)c2c([C@@H]1O)c1C(=O)c3c(c1c(c2)O)c(O)ccc3
InChI	1/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3
InChI_3D	1S/C18H14O6/c1-6-15(21)8-5-10(20)13-11-7(3-2-4-9(11)19)17(23)14(13)12(8)18(24)16(6)22/h2-6,16,18-20,22,24H,1H3/t6-,16-,18-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,16,7,8,11,12,5,10,6,9,14,17,13,15,21,22,20,24,19,23/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d5;d4;s6;s8d9;d3s5;s4d6;s7s9;s8;s10;s14;s15s16;s16;d13;d14;s11;s12;s15;s17;s1;s2;s3;s4;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:-6.1103,-1.5144,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-2.6075,-1.5147,0;-1.7353,-1.0096,0;-5.2332,-3.0344,0;-1.7342,-3.0343,0;-3.489,-1.0017,0;.0037,-1.0053,0;-1.7411,-.0096,0;;-.8777,.4982,0;1.7249,-.2954,0;-3.4932,-.0017,0;.8716,-1.5021,0;-5.2319,-4.0344,0;-1.735,-4.0343,0;-2.7247,-.1897,0;-2.013,1.8299,0;-6.5433,-1.2643,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-.4227,-2.7772,0;-1.9155,.459,0;.1681,.4709,0;-.5592,.8836,0;1.8093,.1974,0;1.6405,-.7883,0;2.2177,-.3799,0;-4.7985,-4.2838,0;-1.3022,-4.2847,0;-3.0486,.1912,0;-1.8457,2.3011,0;
Duplicates	CHEMBL5193133_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193133_s0_t0.sdf