CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34258 (10811)

Formula C₁₄H₉NO₂

MW 223.23

InChIKey XOGPDSATLSAZEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.6254

PSA 60.16

MR 64.1534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.86891

PM7_Total_Energy_ev -2617.39495

PM7_Electronic_Energy_ev -15918.38029

PM7_Dipole_Debye 2.46229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 235.1

PM7_COSMO_Volue_cubic_ang 251.29

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.642170263547129

OPENEYE_Name 2-aminoanthracene-9,10-dione

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

Canonical_SMILES Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1

InChI 1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2

InChI_3D 1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2

AuxInfo 1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15,16,17/rA:26nCCCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;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;6.0817,1.5078,0;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;6.5146,1.2576,0;6.0821,2.0078,0;

Duplicates ChEBI34258

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.sdf

Formula	C₁₄H₉NO₂
MW	223.23
InChIKey	XOGPDSATLSAZEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.6254
PSA	60.16
MR	64.1534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.86891
PM7_Total_Energy_ev	-2617.39495
PM7_Electronic_Energy_ev	-15918.38029
PM7_Dipole_Debye	2.46229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	235.1
PM7_COSMO_Volue_cubic_ang	251.29
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.642170263547129
OPENEYE_Name	2-aminoanthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N
Canonical_SMILES	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
InChI	1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
InChI_3D	1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
AuxInfo	1/0/N:1,2,3,4,6,5,7,12,8,9,10,11,13,14,15,16,17/rA:26nCCCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;s8s10;s9s11;s12;d13;d14;s1;s2;s3;s4;s5;s6;s7;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;6.0817,1.5078,0;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;6.5146,1.2576,0;6.0821,2.0078,0;
Duplicates	ChEBI34258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34258.sdf