CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07715 (7189)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey RHMXXJGYXNZAPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 0.7

logP 1.8872

PSA 94.83

MR 70.784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.70149

PM7_Total_Energy_ev -3454.09292

PM7_Electronic_Energy_ev -22115.31545

PM7_Dipole_Debye 3.27476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -2.018

PM7_COSMO_Area_square_ang 261.8

PM7_COSMO_Volue_cubic_ang 284.84

PM7_Electron_Affinity_ev 2.018

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -5.8605

PM7_Electronigativity_ev 5.8605

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 4.469155530253741

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

SMILES c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3O)O)C2=O

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

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

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

AuxInfo 1/0/N:15,1,3,2,4,9,10,5,6,11,12,7,8,13,14,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s6;s7s8;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;6.0821,2.0078,0;1.3005,-1.7479,0;4.7739,-1.7517,0;

Duplicates DB07715

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	RHMXXJGYXNZAPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	0.7
logP	1.8872
PSA	94.83
MR	70.784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.70149
PM7_Total_Energy_ev	-3454.09292
PM7_Electronic_Energy_ev	-22115.31545
PM7_Dipole_Debye	3.27476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-2.018
PM7_COSMO_Area_square_ang	261.8
PM7_COSMO_Volue_cubic_ang	284.84
PM7_Electron_Affinity_ev	2.018
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-5.8605
PM7_Electronigativity_ev	5.8605
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	4.469155530253741
OPENEYE_Name	1,3,8-trihydroxy-6-methyl-anthracene-9,10-dione
SMILES	c1c2c(c(cc1C)O)C(=O)c3c(cc(cc3O)O)C2=O
Canonical_SMILES	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
InChI	1/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChI_3D	1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
AuxInfo	1/0/N:15,1,3,2,4,9,10,5,6,11,12,7,8,13,14,18,19,20,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;;;d1;d2;s5;s6;s1d3;s2d4;s3d7;s4d8;s5s6;s7s8;s9;d13;d14;s10;s11;s12;s1;s2;s3;s4;s15;s15;s15;s18;s19;s20;/rC:.8679,1.5134,0;4.3415,1.5149,0;;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;-.8675,1.5031,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.0817,1.5078,0;.8676,-1.4978,0;4.3412,-1.5013,0;.8679,2.0134,0;4.3406,2.0149,0;-.4327,-.2506,0;5.6486,-.2501,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;6.0821,2.0078,0;1.3005,-1.7479,0;4.7739,-1.7517,0;
Duplicates	DB07715
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07715.sdf