CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188957 (103234)

Formula C₂₁H₁₆O₆

MW 364.35

InChIKey KGSSUTVUTPLSQW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.0785

PSA 78.13

MR 100.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.03609

PM7_Total_Energy_ev -4565.59816

PM7_Electronic_Energy_ev -34087.43864

PM7_Dipole_Debye 2.59346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.835

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 353.11

PM7_COSMO_Volue_cubic_ang 396.77

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 8.835

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.9202144463884028

OPENEYE_Name 7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc2c(cc1c3coc4cc5c(c(c4c3=O)O)C=CC(O5)(C)C)OCO2

Canonical_SMILES O=c1c(coc2c1c(O)c1c(c2)OC(C=C1)(C)C)c1ccc2c(c1)OCO2

InChI 1/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3

InChI_3D 1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,13,14,3,4,15,18,5,6,16,8,10,9,11,7,12,17,19,27,22,23,24,25,26/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s6;d13;;s5d15;s7s16;;s14;s19;s19;d17;s11s15;s8s18;s9s18;s10s19;s12;s1;s2;s3;s4;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;s27;/rC:-1.7378,-.0067,0;-2.6124,.4898,0;-.8718,1.4981,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;-2.608,1.4954,0;-1.7366,2.0003,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-2.9492,3.0889,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.8679,1.5078,0;.8679,-1.5034,0;-3.3572,2.1683,0;-1.9474,2.9851,0;4.3422,-1.5069,0;2.5985,1.5067,0;-1.7356,-.5067,0;-3.045,.2391,0;-.439,1.7485,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-3.4249,3.2426,0;-2.8459,3.5781,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;2.1648,1.7555,0;

Duplicates ChEBI188957

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.sdf

Formula	C₂₁H₁₆O₆
MW	364.35
InChIKey	KGSSUTVUTPLSQW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.0785
PSA	78.13
MR	100.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.03609
PM7_Total_Energy_ev	-4565.59816
PM7_Electronic_Energy_ev	-34087.43864
PM7_Dipole_Debye	2.59346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.835
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	353.11
PM7_COSMO_Volue_cubic_ang	396.77
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	8.835
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.9202144463884028
OPENEYE_Name	7-(1,3-benzodioxol-5-yl)-5-hydroxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc2c(cc1c3coc4cc5c(c(c4c3=O)O)C=CC(O5)(C)C)OCO2
Canonical_SMILES	O=c1c(coc2c1c(O)c1c(c2)OC(C=C1)(C)C)c1ccc2c(c1)OCO2
InChI	1/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3
InChI_3D	1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,13,14,3,4,15,18,5,6,16,8,10,9,11,7,12,17,19,27,22,23,24,25,26/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;s2;s3d8;d4s6;s4d7;d6s7;s6;d13;;s5d15;s7s16;;s14;s19;s19;d17;s11s15;s8s18;s9s18;s10s19;s12;s1;s2;s3;s4;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;s27;/rC:-1.7378,-.0067,0;-2.6124,.4898,0;-.8718,1.4981,0;2.6038,-1.5045,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;-2.608,1.4954,0;-1.7366,2.0003,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;;.8679,.5078,0;-2.9492,3.0889,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;.8679,1.5078,0;.8679,-1.5034,0;-3.3572,2.1683,0;-1.9474,2.9851,0;4.3422,-1.5069,0;2.5985,1.5067,0;-1.7356,-.5067,0;-3.045,.2391,0;-.439,1.7485,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;-.4327,-1.2562,0;-3.4249,3.2426,0;-2.8459,3.5781,0;7.0259,-1.1948,0;6.8528,-.2099,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;2.1648,1.7555,0;
Duplicates	ChEBI188957
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188957.sdf