CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5179 (2199)

Formula C₁₆H₈O₄

MW 264.24

InChIKey RFWULRHBGYKEEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 31

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 2.38

logP 3.0526

PSA 60.42

MR 76.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.24427

PM7_Total_Energy_ev -3253.07246

PM7_Electronic_Energy_ev -20793.16703

PM7_Dipole_Debye 7.53733

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 259.68

PM7_COSMO_Volue_cubic_ang 279.07

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -5.6925

PM7_Electronigativity_ev 5.6925

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 3.896183269207647

OPENEYE_Name chromeno[4,3-b]chromene-6,7-dione

SMILES c1ccc2c(c1)c3c(c(=O)c4ccccc4o3)c(=O)o2

Canonical_SMILES O=c1oc2ccccc2c2c1c(=O)c1ccccc1o2

InChI 1/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H

InChI_3D 1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,10,9,12,11,15,14,13,16,17,18,19,20/rA:28nCCCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13s14;s15;d14;d16;s12s13;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.874,.5136,0;-6.1156,-2.5002,0;;-6.1156,-1.4914,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-3.5161,-4.0056,0;-1.777,-4.0096,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-.8696,1.0136,0;-6.5483,-2.7508,0;.4353,.2461,0;-6.5494,-1.2427,0;-2.1902,.267,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-5.2449,-.4818,0;

Duplicates ChEBI5179

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.sdf

Formula	C₁₆H₈O₄
MW	264.24
InChIKey	RFWULRHBGYKEEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	31
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	2.38
logP	3.0526
PSA	60.42
MR	76.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.24427
PM7_Total_Energy_ev	-3253.07246
PM7_Electronic_Energy_ev	-20793.16703
PM7_Dipole_Debye	7.53733
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	259.68
PM7_COSMO_Volue_cubic_ang	279.07
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-5.6925
PM7_Electronigativity_ev	5.6925
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	3.896183269207647
OPENEYE_Name	chromeno[4,3-b]chromene-6,7-dione
SMILES	c1ccc2c(c1)c3c(c(=O)c4ccccc4o3)c(=O)o2
Canonical_SMILES	O=c1oc2ccccc2c2c1c(=O)c1ccccc1o2
InChI	1/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H
InChI_3D	1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,10,9,12,11,15,14,13,16,17,18,19,20/rA:28nCCCCCCCCCCCCCCCCOOOOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13s14;s15;d14;d16;s12s13;s11s16;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.874,.5136,0;-6.1156,-2.5002,0;;-6.1156,-1.4914,0;-1.7588,.0143,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-3.5161,-4.0056,0;-1.777,-4.0096,0;-3.5031,-.9878,0;-.8964,-2.5132,0;-.8696,1.0136,0;-6.5483,-2.7508,0;.4353,.2461,0;-6.5494,-1.2427,0;-2.1902,.267,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-5.2449,-.4818,0;
Duplicates	ChEBI5179
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5179.sdf