CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2607 (687)

Formula C₁₅H₁₀O₅

MW 270.24

InChIKey YDQWDHRMZQUTBA-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.3655

PSA 94.83

MR 69.9228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.51831

PM7_Total_Energy_ev -3453.56612

PM7_Electronic_Energy_ev -22062.43264

PM7_Dipole_Debye 2.33528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -2.019

PM7_COSMO_Area_square_ang 262.39

PM7_COSMO_Volue_cubic_ang 284.2

PM7_Electron_Affinity_ev 2.019

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -5.8285

PM7_Electronigativity_ev 5.8285

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 4.458775725160782

OPENEYE_Name 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)C2=O

Canonical_SMILES OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

InChI 1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

InChI_3D 1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2

AuxInfo 1/0/N:1,2,3,4,5,15,10,6,7,11,12,8,9,13,14,20,18,19,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;s11;s12;s15;s1;s2;s3;s4;s5;s15;s15;s18;s19;s20;/rC:0,1.0056,0;.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;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.9484,2.5073,0;

Duplicates ChEBI2607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.sdf

Formula	C₁₅H₁₀O₅
MW	270.24
InChIKey	YDQWDHRMZQUTBA-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.3655
PSA	94.83
MR	69.9228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.51831
PM7_Total_Energy_ev	-3453.56612
PM7_Electronic_Energy_ev	-22062.43264
PM7_Dipole_Debye	2.33528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-2.019
PM7_COSMO_Area_square_ang	262.39
PM7_COSMO_Volue_cubic_ang	284.2
PM7_Electron_Affinity_ev	2.019
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-5.8285
PM7_Electronigativity_ev	5.8285
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	4.458775725160782
OPENEYE_Name	1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)C2=O
Canonical_SMILES	OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1
InChI	1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
InChI_3D	1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
AuxInfo	1/0/N:1,2,3,4,5,15,10,6,7,11,12,8,9,13,14,20,18,19,16,17/rA:30nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;;s2;d4;d6;s7;s4d5;d3s8;s5d9;s6s7;s8s9;s10;d13;d14;s11;s12;s15;s1;s2;s3;s4;s5;s15;s15;s18;s19;s20;/rC:0,1.0056,0;.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;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;6.0817,1.5078,0;2.5985,2.5123,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;6.9481,2.0073,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;5.832,1.941,0;6.3315,1.0747,0;1.3005,-1.7479,0;4.7739,-1.7517,0;6.9484,2.5073,0;
Duplicates	ChEBI2607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2607.sdf