CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9427 (4290)

Formula C₁₅H₁₀O₂

MW 222.24

InChIKey NJWGQARXZDRHCD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 2.7704

PSA 34.14

MR 64.715

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.33944

PM7_Total_Energy_ev -2567.56728

PM7_Electronic_Energy_ev -15841.21564

PM7_Dipole_Debye 0.77792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -1.609

PM7_COSMO_Area_square_ang 240.28

PM7_COSMO_Volue_cubic_ang 256.91

PM7_Electron_Affinity_ev 1.609

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.803

PM7_Electronigativity_ev 5.803

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 4.0146410348116355

OPENEYE_Name 2-methylanthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C

Canonical_SMILES Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI 1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3

InChI_3D 1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3

AuxInfo 1/0/N:15,1,2,3,4,6,5,7,12,8,9,10,11,13,14,16,17/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.7315,1.8824,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.4818,2.3156,0;6.9812,1.4493,0;7.1647,2.1322,0;

Duplicates ChEBI9427

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.sdf

Formula	C₁₅H₁₀O₂
MW	222.24
InChIKey	NJWGQARXZDRHCD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	2.7704
PSA	34.14
MR	64.715
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.33944
PM7_Total_Energy_ev	-2567.56728
PM7_Electronic_Energy_ev	-15841.21564
PM7_Dipole_Debye	0.77792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-1.609
PM7_COSMO_Area_square_ang	240.28
PM7_COSMO_Volue_cubic_ang	256.91
PM7_Electron_Affinity_ev	1.609
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.803
PM7_Electronigativity_ev	5.803
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	4.0146410348116355
OPENEYE_Name	2-methylanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C
Canonical_SMILES	Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
InChI	1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
InChI_3D	1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3
AuxInfo	1/0/N:15,1,2,3,4,6,5,7,12,8,9,10,11,13,14,16,17/rA:27nCCCCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;6.7315,1.8824,0;2.6028,-1.4989,0;2.5985,2.5123,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;4.3406,2.0149,0;6.4818,2.3156,0;6.9812,1.4493,0;7.1647,2.1322,0;
Duplicates	ChEBI9427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9427.sdf