CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186355 (100894)

Formula C₁₉H₁₄O₈

MW 370.31

InChIKey WLTWCXGDUGNOON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.784

PSA 108.34

MR 97.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.18712

PM7_Total_Energy_ev -4883.02453

PM7_Electronic_Energy_ev -35811.22472

PM7_Dipole_Debye 3.00544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 351.15

PM7_COSMO_Volue_cubic_ang 387.76

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.495

PM7_Global_Hardness_ev 3.7475

PM7_Global_Softness_ev 0.266844563042028

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -0.936875

PM7_Electrophilicity_ev 3.8697278519012674

OPENEYE_Name 11-hydroxy-2,3,9-trimethoxy-chromeno[3,4-b]chromene-6,12-dione

SMILES c1c2c(cc(c1OC)OC)oc(=O)c3c2c(=O)c4c(o3)cc(cc4O)OC

Canonical_SMILES COc1cc(O)c2c(c1)oc1c(c2=O)c2cc(OC)c(cc2oc1=O)OC

InChI 1/C19H14O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,20H,1-3H3

InChI_3D 1S/C19H14O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,20H,1-3H3

AuxInfo 1/0/N:18,17,19,4,3,1,2,10,5,12,7,9,11,8,13,6,14,15,16,24,20,21,26,25,27,22,23/rA:41nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5;s6s13;d13;s15;;;;d14;d16;s8s15;s7s16;s12;s9s17;s10s18;s11s19;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-.874,.5136,0;-6.1156,-2.5002,0;;-5.2449,-.9818,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-1.7269,2.0211,0;-6.9795,-4.0014,0;.8796,1.4921,0;-3.5002,.0122,0;-1.777,-4.0096,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-5.2449,.0182,0;-.8652,1.5136,0;-6.9809,-3.0014,0;.8705,.4921,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-7.4795,-4.0021,0;-6.4795,-4.0007,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-5.6779,.2682,0;

Duplicates ChEBI186355

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.sdf

Formula	C₁₉H₁₄O₈
MW	370.31
InChIKey	WLTWCXGDUGNOON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.784
PSA	108.34
MR	97.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.18712
PM7_Total_Energy_ev	-4883.02453
PM7_Electronic_Energy_ev	-35811.22472
PM7_Dipole_Debye	3.00544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	351.15
PM7_COSMO_Volue_cubic_ang	387.76
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.495
PM7_Global_Hardness_ev	3.7475
PM7_Global_Softness_ev	0.266844563042028
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-0.936875
PM7_Electrophilicity_ev	3.8697278519012674
OPENEYE_Name	11-hydroxy-2,3,9-trimethoxy-chromeno[3,4-b]chromene-6,12-dione
SMILES	c1c2c(cc(c1OC)OC)oc(=O)c3c2c(=O)c4c(o3)cc(cc4O)OC
Canonical_SMILES	COc1cc(O)c2c(c1)oc1c(c2=O)c2cc(OC)c(cc2oc1=O)OC
InChI	1/C19H14O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,20H,1-3H3
InChI_3D	1S/C19H14O8/c1-23-8-4-10(20)16-14(5-8)26-18-15(17(16)21)9-6-12(24-2)13(25-3)7-11(9)27-19(18)22/h4-7,20H,1-3H3
AuxInfo	1/0/N:18,17,19,4,3,1,2,10,5,12,7,9,11,8,13,6,14,15,16,24,20,21,26,25,27,22,23/rA:41nCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5;s6s13;d13;s15;;;;d14;d16;s8s15;s7s16;s12;s9s17;s10s18;s11s19;s1;s2;s3;s4;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-6.1156,-1.4914,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-.874,.5136,0;-6.1156,-2.5002,0;;-5.2449,-.9818,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-1.7269,2.0211,0;-6.9795,-4.0014,0;.8796,1.4921,0;-3.5002,.0122,0;-1.777,-4.0096,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-5.2449,.0182,0;-.8652,1.5136,0;-6.9809,-3.0014,0;.8705,.4921,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-6.5494,-1.2427,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;-7.4795,-4.0021,0;-6.4795,-4.0007,0;-6.9788,-4.5014,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-5.6779,.2682,0;
Duplicates	ChEBI186355
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186355.sdf