CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3686 (1438)

Formula C₁₅H₁₂O₃

MW 240.26

InChIKey ZZBWSNKBZKPGAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.5414

PSA 57.53

MR 68.3395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.32258

PM7_Total_Energy_ev -2890.85825

PM7_Electronic_Energy_ev -18578.29657

PM7_Dipole_Debye 5.25079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 249.7

PM7_COSMO_Volue_cubic_ang 269.84

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -5.227

PM7_Electronigativity_ev 5.227

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 3.284627194037028

OPENEYE_Name 1,8-dihydroxy-3-methyl-10~{H}-anthracen-9-one

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

Canonical_SMILES Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O

InChI 1/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3

InChI_3D 1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,14,10,8,9,11,12,6,7,13,17,18,16/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s7;s4d5;d3s6;s5d7;s6s7;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s17;s18;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;2.2783,1.8941,0;2.922,1.8958,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;1.3005,-1.7479,0;4.7739,-1.7517,0;

Duplicates ChEBI3686

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.sdf

Formula	C₁₅H₁₂O₃
MW	240.26
InChIKey	ZZBWSNKBZKPGAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.5414
PSA	57.53
MR	68.3395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.32258
PM7_Total_Energy_ev	-2890.85825
PM7_Electronic_Energy_ev	-18578.29657
PM7_Dipole_Debye	5.25079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	249.7
PM7_COSMO_Volue_cubic_ang	269.84
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-5.227
PM7_Electronigativity_ev	5.227
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	3.284627194037028
OPENEYE_Name	1,8-dihydroxy-3-methyl-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C)C2
Canonical_SMILES	Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O
InChI	1/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3
InChI_3D	1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,14,10,8,9,11,12,6,7,13,17,18,16/rA:30nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;s1;;;;;s2d6;d4s7;s4d5;d3s6;s5d7;s6s7;s8s9;s10;d13;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s17;s18;/rC:0,1.0056,0;.8679,1.5134,0;;4.3415,1.5149,0;5.2158,.0003,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;2.6038,-.4989,0;2.6012,1.5123,0;6.0817,1.5078,0;2.6028,-1.4989,0;.8676,-1.4978,0;4.3412,-1.5013,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.3406,2.0149,0;5.6486,-.2501,0;2.2783,1.8941,0;2.922,1.8958,0;5.832,1.941,0;6.3315,1.0747,0;6.5149,1.7576,0;1.3005,-1.7479,0;4.7739,-1.7517,0;
Duplicates	ChEBI3686
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3686.sdf