CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7635 (3422)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey CQNVSNFEXPKHGW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

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 0.92

logP 1.8872

PSA 94.83

MR 70.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.72139

PM7_Total_Energy_ev -3453.6982

PM7_Electronic_Energy_ev -22277.37757

PM7_Dipole_Debye 2.85049

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -1.996

PM7_COSMO_Area_square_ang 259.41

PM7_COSMO_Volue_cubic_ang 282.93

PM7_Electron_Affinity_ev 1.996

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.6385

PM7_Electronigativity_ev 5.6385

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 4.364129341111874

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)O)C)C2=O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)O)C

InChI 1/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3

InChI_3D 1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3

AuxInfo 1/0/N:15,1,2,3,4,9,5,6,10,7,8,12,13,14,11,18,20,16,17,19/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d3s7;d8;d9s11;s5s6;s7s8;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:;.8679,-.4978,0;0,1.0056,0;4.3422,-.5013,0;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;6.0813,-.5006,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3417,-1.0013,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;.4349,2.7634,0;3.9063,2.7641,0;6.0821,2.0078,0;

Duplicates ChEBI7635

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	CQNVSNFEXPKHGW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
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	0.92
logP	1.8872
PSA	94.83
MR	70.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.72139
PM7_Total_Energy_ev	-3453.6982
PM7_Electronic_Energy_ev	-22277.37757
PM7_Dipole_Debye	2.85049
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-1.996
PM7_COSMO_Area_square_ang	259.41
PM7_COSMO_Volue_cubic_ang	282.93
PM7_Electron_Affinity_ev	1.996
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.6385
PM7_Electronigativity_ev	5.6385
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	4.364129341111874
OPENEYE_Name	1,2,8-trihydroxy-3-methyl-anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(c(c3O)O)C)C2=O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)O)C
InChI	1/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3
InChI_3D	1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3
AuxInfo	1/0/N:15,1,2,3,4,9,5,6,10,7,8,12,13,14,11,18,20,16,17,19/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d3s7;d8;d9s11;s5s6;s7s8;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:;.8679,-.4978,0;0,1.0056,0;4.3422,-.5013,0;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;6.0813,-.5006,0;2.6029,-1.4989,0;2.5985,2.5123,0;.8679,2.5134,0;4.3398,2.5149,0;6.0817,1.5078,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2543,0;4.3417,-1.0013,0;6.3318,-.0678,0;5.8309,-.9333,0;6.5141,-.751,0;.4349,2.7634,0;3.9063,2.7641,0;6.0821,2.0078,0;
Duplicates	ChEBI7635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7635.sdf