CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28649 (8326)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey JYKHAJGLEVKEAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.9543

PSA 54.37

MR 65.8768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.59047

PM7_Total_Energy_ev -2862.5532

PM7_Electronic_Energy_ev -17593.98699

PM7_Dipole_Debye 1.91238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.092

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 250.26

PM7_COSMO_Volue_cubic_ang 267.27

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 10.092

PM7_Energy_Gap_ev 8.434

PM7_Global_Hardness_ev 4.217

PM7_Global_Softness_ev 0.23713540431586436

PM7_Chemical_Potential_ev -5.875

PM7_Electronigativity_ev 5.875

PM7_Back_Donation_Energy_ev -1.05425

PM7_Electrophilicity_ev 4.092438344794878

OPENEYE_Name 2-(hydroxymethyl)anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)CO

Canonical_SMILES OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI 1/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

InChI_3D 1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,15,12,8,9,10,11,13,14,18,16,17/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.9481,2.0073,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;5.832,1.941,0;6.3315,1.0747,0;6.9484,2.5073,0;

Duplicates ChEBI28649

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	JYKHAJGLEVKEAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.9543
PSA	54.37
MR	65.8768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.59047
PM7_Total_Energy_ev	-2862.5532
PM7_Electronic_Energy_ev	-17593.98699
PM7_Dipole_Debye	1.91238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.092
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	250.26
PM7_COSMO_Volue_cubic_ang	267.27
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	10.092
PM7_Energy_Gap_ev	8.434
PM7_Global_Hardness_ev	4.217
PM7_Global_Softness_ev	0.23713540431586436
PM7_Chemical_Potential_ev	-5.875
PM7_Electronigativity_ev	5.875
PM7_Back_Donation_Energy_ev	-1.05425
PM7_Electrophilicity_ev	4.092438344794878
OPENEYE_Name	2-(hydroxymethyl)anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)CO
Canonical_SMILES	OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
InChI	1/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
InChI_3D	1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,15,12,8,9,10,11,13,14,18,16,17/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.9481,2.0073,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;5.832,1.941,0;6.3315,1.0747,0;6.9484,2.5073,0;
Duplicates	ChEBI28649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28649.sdf