CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2256 (511)

Formula C₁₅H₉ClO₅

MW 304.69

InChIKey AVSZOSVPTLSHOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.5406

PSA 94.83

MR 75.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.36342

PM7_Total_Energy_ev -3707.34369

PM7_Electronic_Energy_ev -24054.32141

PM7_Dipole_Debye 4.75325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -2.18

PM7_COSMO_Area_square_ang 279.12

PM7_COSMO_Volue_cubic_ang 307.51

PM7_Electron_Affinity_ev 2.18

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.9785

PM7_Electronigativity_ev 5.9785

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 4.704812722127156

OPENEYE_Name 2-chloro-1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione

SMILES c1c2c(c(cc1C)O)C(=O)c3c(cc(c(c3O)Cl)O)C2=O

Canonical_SMILES Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)Cl

InChI 1/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3

InChI_3D 1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3

AuxInfo 1/0/N:15,1,3,2,8,4,5,10,9,6,7,12,13,14,11,21,19,18,16,17,20/rA:30nCCCCCCCCCCCCCCCOOOOOClHHHHHHHHH/rB:;;d1;d2;s4;s5;s1d3;s2;s3d6;d7;d9s11;s4s5;s6s7;s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s18;s19;s20;/rC:.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;.8679,2.5134,0;4.3398,2.5149,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.5146,-.251,0;.4349,2.7634,0;3.9063,2.7641,0;

Duplicates ChEBI2256

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.sdf

Formula	C₁₅H₉ClO₅
MW	304.69
InChIKey	AVSZOSVPTLSHOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.5406
PSA	94.83
MR	75.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.36342
PM7_Total_Energy_ev	-3707.34369
PM7_Electronic_Energy_ev	-24054.32141
PM7_Dipole_Debye	4.75325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-2.18
PM7_COSMO_Area_square_ang	279.12
PM7_COSMO_Volue_cubic_ang	307.51
PM7_Electron_Affinity_ev	2.18
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.9785
PM7_Electronigativity_ev	5.9785
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	4.704812722127156
OPENEYE_Name	2-chloro-1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(cc(c(c3O)Cl)O)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)Cl
InChI	1/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
InChI_3D	1S/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3
AuxInfo	1/0/N:15,1,3,2,8,4,5,10,9,6,7,12,13,14,11,21,19,18,16,17,20/rA:30nCCCCCCCCCCCCCCCOOOOOClHHHHHHHHH/rB:;;d1;d2;s4;s5;s1d3;s2;s3d6;d7;d9s11;s4s5;s6s7;s8;d13;d14;s9;s10;s11;s12;s1;s2;s3;s15;s15;s15;s18;s19;s20;/rC:.8679,-.4978,0;4.3422,-.5013,0;0,1.0056,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;;5.2158,.0003,0;.8679,1.5134,0;4.3415,1.5149,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;-.8653,-.5012,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0813,-.5006,0;.8679,2.5134,0;4.3398,2.5149,0;6.0817,1.5078,0;.8677,-.9978,0;4.3417,-1.0013,0;-.4337,1.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;6.5146,-.251,0;.4349,2.7634,0;3.9063,2.7641,0;
Duplicates	ChEBI2256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2256.sdf