CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187647 (102057)

Formula C₂₁H₁₈O₇

MW 382.37

InChIKey PKBDGQRRPFRWSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.7696

PSA 109.36

MR 104.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.1307

PM7_Total_Energy_ev -4888.18146

PM7_Electronic_Energy_ev -37709.24648

PM7_Dipole_Debye 3.17189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 373.6

PM7_COSMO_Volue_cubic_ang 420.41

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.0631501638724314

OPENEYE_Name 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)OC)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(c(c1)O)O

InChI 1/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3

InChI_3D 1S/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,13,14,3,4,5,6,10,11,8,9,7,12,16,15,17,18,25,26,27,22,28,23,24/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s6;d13;s5;s7;d15s16;s14;s18;s18;;d16;s9s15;s8s18;s10;s11;s12;s17s21;s1;s2;s3;s4;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;s27;/rC:-1.7328,-1.0093,0;-2.6003,-1.5068,0;-.8653,-2.512,0;2.6038,-1.5045,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6003,-2.512,0;-1.7329,-3.0197,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8704,1.4975,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4679,-3.0094,0;-1.7329,-4.0197,0;2.5985,1.5067,0;-.8675,.4975,0;-1.7328,-.5093,0;-3.033,-1.2561,0;-.4316,-2.7608,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;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;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;-3.9001,-2.7581,0;-2.1659,-4.2697,0;2.1648,1.7555,0;

Duplicates ChEBI187647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.sdf

Formula	C₂₁H₁₈O₇
MW	382.37
InChIKey	PKBDGQRRPFRWSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.7696
PSA	109.36
MR	104.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.1307
PM7_Total_Energy_ev	-4888.18146
PM7_Electronic_Energy_ev	-37709.24648
PM7_Dipole_Debye	3.17189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	373.6
PM7_COSMO_Volue_cubic_ang	420.41
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.0631501638724314
OPENEYE_Name	8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-6-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc4c(c3O)C=CC(O4)(C)C)OC)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(c(c1)O)O
InChI	1/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3
InChI_3D	1S/C21H18O7/c1-21(2)7-6-11-14(28-21)9-15-16(17(11)24)18(25)20(26-3)19(27-15)10-4-5-12(22)13(23)8-10/h4-9,22-24H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,13,14,3,4,5,6,10,11,8,9,7,12,16,15,17,18,25,26,27,22,28,23,24/E:(1,2)/rA:46nCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d4s6;s4d7;s2;s3d10;d6s7;s6;d13;s5;s7;d15s16;s14;s18;s18;;d16;s9s15;s8s18;s10;s11;s12;s17s21;s1;s2;s3;s4;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s26;s27;/rC:-1.7328,-1.0093,0;-2.6003,-1.5068,0;-.8653,-2.512,0;2.6038,-1.5045,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6003,-2.512,0;-1.7329,-3.0197,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;-.8704,1.4975,0;.8679,1.5078,0;.8679,-1.5034,0;4.3422,-1.5069,0;-3.4679,-3.0094,0;-1.7329,-4.0197,0;2.5985,1.5067,0;-.8675,.4975,0;-1.7328,-.5093,0;-3.033,-1.2561,0;-.4316,-2.7608,0;2.6033,-2.0045,0;4.3406,1.0093,0;5.6486,.2525,0;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;-.3704,1.4989,0;-1.3704,1.496,0;-.8718,1.9975,0;-3.9001,-2.7581,0;-2.1659,-4.2697,0;2.1648,1.7555,0;
Duplicates	ChEBI187647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187647.sdf