CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32198 (10118)

Formula C₂₀H₁₄O₆

MW 350.33

InChIKey CXOLVKMMHKZPPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 3.049

PSA 104.06

MR 94.782

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.5416

PM7_Total_Energy_ev -4417.17385

PM7_Electronic_Energy_ev -32415.58102

PM7_Dipole_Debye 0.84515

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 332.01

PM7_COSMO_Volue_cubic_ang 372.24

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 4.004437579036111

OPENEYE_Name 1,8,11-trihydroxy-3-methoxy-10-methyl-tetracene-5,12-dione

SMILES c1c2cc(cc(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)O

Canonical_SMILES COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O

InChI 1/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3

InChI_3D 1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3

AuxInfo 1/0/N:19,20,4,2,1,3,5,12,6,13,14,8,9,15,7,11,10,17,16,18,23,24,21,25,22,26/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;s6;s1;d3;d8;s9;d4s7;d2s4;s3d5;s5d11;d7s10;s8s9;s10s11;s12;;d17;d18;s13;s15;s16;s14s20;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;.8676,-1.4978,0;8.69,.9896,0;4.3398,2.5149,0;4.3423,-1.5012,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;7.827,1.4947,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;-.4327,-.2506,0;7.3845,-.2613,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;

Duplicates ChEBI32198

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.sdf

Formula	C₂₀H₁₄O₆
MW	350.33
InChIKey	CXOLVKMMHKZPPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	3.049
PSA	104.06
MR	94.782
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.5416
PM7_Total_Energy_ev	-4417.17385
PM7_Electronic_Energy_ev	-32415.58102
PM7_Dipole_Debye	0.84515
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	332.01
PM7_COSMO_Volue_cubic_ang	372.24
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	4.004437579036111
OPENEYE_Name	1,8,11-trihydroxy-3-methoxy-10-methyl-tetracene-5,12-dione
SMILES	c1c2cc(cc(c2c(c3c1C(=O)c4cc(cc(c4C3=O)O)OC)O)C)O
Canonical_SMILES	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O
InChI	1/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3
InChI_3D	1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3
AuxInfo	1/0/N:19,20,4,2,1,3,5,12,6,13,14,8,9,15,7,11,10,17,16,18,23,24,21,25,22,26/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;;;d1s2;s6;s1;d3;d8;s9;d4s7;d2s4;s3d5;s5d11;d7s10;s8s9;s10s11;s12;;d17;d18;s13;s15;s16;s14s20;s1;s2;s3;s4;s5;s19;s19;s19;s20;s20;s20;s23;s24;s25;/rC:2.6012,1.5123,0;.8679,1.5134,0;6.0865,1.5111,0;;6.9531,-.0086,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;5.2154,1.0084,0;3.4738,-.0002,0;5.2104,0,0;.8679,-.4978,0;0,1.0056,0;6.958,.9998,0;6.0765,-.5057,0;2.6038,-.4989,0;4.3415,1.5149,0;4.3422,-.5012,0;.8676,-1.4978,0;8.69,.9896,0;4.3398,2.5149,0;4.3423,-1.5012,0;-.8675,1.5031,0;6.0702,-1.5057,0;2.6029,-1.4989,0;7.827,1.4947,0;2.5999,2.0123,0;.8679,2.0134,0;6.0883,2.0111,0;-.4327,-.2506,0;7.3845,-.2613,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;8.4375,.558,0;8.9426,1.4211,0;9.1215,.737,0;-1.2998,1.2518,0;6.5016,-1.7584,0;3.0357,-1.7493,0;
Duplicates	ChEBI32198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32198.sdf