CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194126 (107446)

Formula C₃₀H₁₈O₁₀

MW 538.47

InChIKey NNPGECDACGBKDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.29

logP 5.5537

PSA 170.8

MR 146.029

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.91488

PM7_Total_Energy_ev -6879.31805

PM7_Electronic_Energy_ev -59074.54807

PM7_Dipole_Debye 3.91258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 502.07

PM7_COSMO_Volue_cubic_ang 570.74

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.556609558734392

OPENEYE_Name 2-[4-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]phenyl]-5,7-dihydroxy-chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)Oc4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H

InChI_3D 1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,8,9,25,26,12,13,21,22,18,19,23,24,29,30,27,28,20,16,17,14,15,36,37,35,38,39,31,32,40,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7;;;d8s14;d9s15;s4d5;s6;s7d19;s8d10;s9d11;s10d14;s11d15;;;s12d25;s13d26;s14s25;s15s26;d29;d30;s16s27;s17s28;s19;s21;s22;s23;s24;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s35;s36;s37;s38;s39;/rC:4.344,2.5014,0;5.208,.9968,0;7.6126,6.3844,0;5.2157,3.002,0;6.0797,1.4974,0;8.4789,5.8848,0;6.7416,4.8837,0;.868,1.5138,0;5.0208,8.9084,0;;3.2758,8.9058,0;4.3446,1.5014,0;6.7439,5.8889,0;1.736,-.0012,0;4.1406,7.4005,0;1.7374,1.0057,0;5.014,7.9015,0;6.088,2.5025,0;8.4766,4.8796,0;7.6079,4.374,0;0,1.0057,0;4.1475,9.4073,0;.868,-.4978,0;3.2772,7.9051,0;3.4761,-.0036,0;5.0063,5.8911,0;3.4774,1.0034,0;5.8798,6.3922,0;2.6026,-.5032,0;4.1377,6.399,0;2.5998,-1.5032,0;3.2696,5.9026,0;2.6052,1.5109,0;5.8847,7.4013,0;9.3429,4.3802,0;-.8675,1.5031,0;4.1459,10.4073,0;.8675,-1.4978,0;2.4102,7.4069,0;7.6056,3.374,0;3.9112,2.7518,0;5.2061,.4968,0;7.6138,6.8844,0;5.2154,3.502,0;6.5114,1.2451,0;8.9122,6.1345,0;6.3073,4.636,0;.8678,2.0138,0;5.4541,9.1579,0;-.4327,-.2506,0;2.8428,9.1558,0;3.9084,-.2548,0;5.0043,5.3911,0;9.7758,4.6304,0;-1.2998,1.2518,0;3.7125,10.6567,0;1.3004,-1.748,0;2.4092,6.9069,0;

Duplicates ChEBI194126

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.sdf

Formula	C₃₀H₁₈O₁₀
MW	538.47
InChIKey	NNPGECDACGBKDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.29
logP	5.5537
PSA	170.8
MR	146.029
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.91488
PM7_Total_Energy_ev	-6879.31805
PM7_Electronic_Energy_ev	-59074.54807
PM7_Dipole_Debye	3.91258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	502.07
PM7_COSMO_Volue_cubic_ang	570.74
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.556609558734392
OPENEYE_Name	2-[4-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]phenyl]-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)O)Oc4cc(ccc4O)c5cc(=O)c6c(o5)cc(cc6O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
InChI_3D	1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,8,9,25,26,12,13,21,22,18,19,23,24,29,30,27,28,20,16,17,14,15,36,37,35,38,39,31,32,40,33,34/E:(1,2)(4,5)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;;s1d2;s3d7;;;d8s14;d9s15;s4d5;s6;s7d19;s8d10;s9d11;s10d14;s11d15;;;s12d25;s13d26;s14s25;s15s26;d29;d30;s16s27;s17s28;s19;s21;s22;s23;s24;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s26;s35;s36;s37;s38;s39;/rC:4.344,2.5014,0;5.208,.9968,0;7.6126,6.3844,0;5.2157,3.002,0;6.0797,1.4974,0;8.4789,5.8848,0;6.7416,4.8837,0;.868,1.5138,0;5.0208,8.9084,0;;3.2758,8.9058,0;4.3446,1.5014,0;6.7439,5.8889,0;1.736,-.0012,0;4.1406,7.4005,0;1.7374,1.0057,0;5.014,7.9015,0;6.088,2.5025,0;8.4766,4.8796,0;7.6079,4.374,0;0,1.0057,0;4.1475,9.4073,0;.868,-.4978,0;3.2772,7.9051,0;3.4761,-.0036,0;5.0063,5.8911,0;3.4774,1.0034,0;5.8798,6.3922,0;2.6026,-.5032,0;4.1377,6.399,0;2.5998,-1.5032,0;3.2696,5.9026,0;2.6052,1.5109,0;5.8847,7.4013,0;9.3429,4.3802,0;-.8675,1.5031,0;4.1459,10.4073,0;.8675,-1.4978,0;2.4102,7.4069,0;7.6056,3.374,0;3.9112,2.7518,0;5.2061,.4968,0;7.6138,6.8844,0;5.2154,3.502,0;6.5114,1.2451,0;8.9122,6.1345,0;6.3073,4.636,0;.8678,2.0138,0;5.4541,9.1579,0;-.4327,-.2506,0;2.8428,9.1558,0;3.9084,-.2548,0;5.0043,5.3911,0;9.7758,4.6304,0;-1.2998,1.2518,0;3.7125,10.6567,0;1.3004,-1.748,0;2.4092,6.9069,0;
Duplicates	ChEBI194126
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194126.sdf