CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4544 (1812)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey JCZCSQSSSAHDCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 1.6599

PSA 74.6

MR 67.8998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.99055

PM7_Total_Energy_ev -3158.06359

PM7_Electronic_Energy_ev -19871.16561

PM7_Dipole_Debye 1.77313

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 254.42

PM7_COSMO_Volue_cubic_ang 275.5

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -5.6925

PM7_Electronigativity_ev 5.6925

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 4.22870367349602

OPENEYE_Name 1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)CO

Canonical_SMILES OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1

InChI 1/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2

InChI_3D 1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2

AuxInfo 1/0/N:1,2,3,4,6,5,15,11,7,8,9,10,12,13,14,19,18,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;s11;d13;d14;s12;s15;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;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;5.832,1.941,0;6.3315,1.0747,0;3.9063,2.7641,0;6.9484,2.5073,0;

Duplicates ChEBI4544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	JCZCSQSSSAHDCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	1.6599
PSA	74.6
MR	67.8998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.99055
PM7_Total_Energy_ev	-3158.06359
PM7_Electronic_Energy_ev	-19871.16561
PM7_Dipole_Debye	1.77313
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	254.42
PM7_COSMO_Volue_cubic_ang	275.5
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-5.6925
PM7_Electronigativity_ev	5.6925
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	4.22870367349602
OPENEYE_Name	1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(c(c3C2=O)O)CO
Canonical_SMILES	OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
InChI	1/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
InChI_3D	1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2
AuxInfo	1/0/N:1,2,3,4,6,5,15,11,7,8,9,10,12,13,14,19,18,16,17/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;s11;d13;d14;s12;s15;s1;s2;s3;s4;s5;s6;s15;s15;s18;s19;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;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;5.832,1.941,0;6.3315,1.0747,0;3.9063,2.7641,0;6.9484,2.5073,0;
Duplicates	ChEBI4544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4544.sdf