CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6999 (3183)

Formula C₁₅H₈O₄

MW 252.23

InChIKey YBXYYSSRAZPEGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.1907

PSA 52.6

MR 65.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.93176

PM7_Total_Energy_ev -3129.88937

PM7_Electronic_Energy_ev -19572.8548

PM7_Dipole_Debye 0.73787

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 245.1

PM7_COSMO_Volue_cubic_ang 265.91

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.4905

PM7_Electronigativity_ev 5.4905

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.9754174139522616

OPENEYE_Name naphtho[3,2-e][1,3]benzodioxole-6,11-dione

SMILES c1ccc2c(c1)C(=O)c3ccc4c(c3C2=O)OCO4

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1

InChI 1/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2

InChI_3D 1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,15,7,8,9,11,10,13,14,12,16,17,18,19/rA:27nCCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;;d13;d14;s11s15;s12s15;s1;s2;s3;s4;s5;s6;s15;s15;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;4.3494,-.5121,0;5.2178,-.008,0;1.7377,-.0031,0;1.7435,1.0042,0;3.4722,-.0076,0;3.4788,.9979,0;5.2177,.9946,0;4.3461,1.5014,0;2.6045,-.5048,0;2.6126,1.5041,0;6.0926,2.5101,0;2.6023,-1.5048,0;2.616,2.5041,0;6.0926,1.4998,0;4.3426,2.5101,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;4.3504,-1.0121,0;5.6511,-.2575,0;6.0926,3.0101,0;6.5926,2.5101,0;

Duplicates ChEBI6999

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.sdf

Formula	C₁₅H₈O₄
MW	252.23
InChIKey	YBXYYSSRAZPEGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.1907
PSA	52.6
MR	65.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.93176
PM7_Total_Energy_ev	-3129.88937
PM7_Electronic_Energy_ev	-19572.8548
PM7_Dipole_Debye	0.73787
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	245.1
PM7_COSMO_Volue_cubic_ang	265.91
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.4905
PM7_Electronigativity_ev	5.4905
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.9754174139522616
OPENEYE_Name	naphtho[3,2-e][1,3]benzodioxole-6,11-dione
SMILES	c1ccc2c(c1)C(=O)c3ccc4c(c3C2=O)OCO4
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1ccc1c2OCO1
InChI	1/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2
InChI_3D	1S/C15H8O4/c16-13-8-3-1-2-4-9(8)14(17)12-10(13)5-6-11-15(12)19-7-18-11/h1-6H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,15,7,8,9,11,10,13,14,12,16,17,18,19/rA:27nCCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;d9;s6;s10d11;s7s9;s8s10;;d13;d14;s11s15;s12s15;s1;s2;s3;s4;s5;s6;s15;s15;/rC:;.0009,1.0112,0;.8689,-.502,0;.8753,1.5107,0;4.3494,-.5121,0;5.2178,-.008,0;1.7377,-.0031,0;1.7435,1.0042,0;3.4722,-.0076,0;3.4788,.9979,0;5.2177,.9946,0;4.3461,1.5014,0;2.6045,-.5048,0;2.6126,1.5041,0;6.0926,2.5101,0;2.6023,-1.5048,0;2.616,2.5041,0;6.0926,1.4998,0;4.3426,2.5101,0;-.4332,-.2497,0;-.4314,1.2624,0;.8682,-1.002,0;.8776,2.0107,0;4.3504,-1.0121,0;5.6511,-.2575,0;6.0926,3.0101,0;6.5926,2.5101,0;
Duplicates	ChEBI6999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6999.sdf