CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194122 (107443)

Formula C₃₁H₂₀O₁₁

MW 568.49

InChIKey JTMDNIAZTDNONU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 5.1426

PSA 191.03

MR 153.464

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.56275

PM7_Total_Energy_ev -7324.53793

PM7_Electronic_Energy_ev -71670.54953

PM7_Dipole_Debye 1.71254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 471.31

PM7_COSMO_Volue_cubic_ang 610.63

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.3010449427600954

OPENEYE_Name 8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(c(c6)OC)O)O

Canonical_SMILES COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O

InChI 1/C31H20O11/c1-40-25-8-14(4-7-16(25)33)24-12-22(39)27-18(35)10-20(37)29(31(27)42-24)28-19(36)9-17(34)26-21(38)11-23(41-30(26)28)13-2-5-15(32)6-3-13/h2-12,32-37H,1H3

InChI_3D 1S/C31H20O11/c1-40-25-8-14(4-7-16(25)33)24-12-22(39)27-18(35)10-20(37)29(31(27)42-24)28-19(36)9-17(34)26-21(38)11-23(41-30(26)28)13-2-5-15(32)6-3-13/h2-12,32-37H,1H3

AuxInfo 1/0/N:31,1,2,3,4,5,6,7,8,9,25,26,12,13,18,19,23,24,21,22,29,30,27,28,20,14,15,10,11,16,17,36,37,40,41,38,39,32,33,42,34,35/E:(2,3)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s10;s1d2;s3d7;;;d10s14;d11s15;s4d5;s6;s7d19;d8s10;d9s11;s8d14;s9d15;;;s12d25;s13d26;s14s25;s15s26;;d29;d30;s16s27;s17s28;s18;s19;s21;s22;s23;s24;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s31;s31;s31;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-3.4748,3.777,0;5.2157,3.002,0;6.0797,1.4974,0;-4.3442,3.2828,0;-2.613,2.271,0;;1.7354,4.7776,0;.868,1.5138,0;.8674,3.2638,0;4.3446,1.5014,0;-2.6092,3.2762,0;1.736,-.0012,0;-.0006,4.7788,0;1.7374,1.0057,0;-.002,3.7719,0;6.088,2.5025,0;-4.348,2.2776,0;-3.4824,1.7666,0;0,1.0057,0;1.7354,3.7719,0;.868,-.4978,0;.8674,5.2754,0;3.4761,-.0036,0;-1.7407,4.7812,0;3.4774,1.0034,0;-1.742,3.7742,0;2.6026,-.5032,0;-.8672,5.2808,0;-4.3541,.2699,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9552,3.0005,0;-5.2174,1.7834,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;-3.4862,.7666,0;3.9112,2.7518,0;5.2061,.4968,0;-3.4729,4.277,0;5.2154,3.502,0;6.5114,1.2451,0;-4.7759,3.5351,0;-2.1802,2.0207,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;-4.6025,.7039,0;-4.1058,-.164,0;-4.7881,.0215,0;6.9563,3.5005,0;-5.6487,2.0364,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;

Duplicates ChEBI194122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.sdf

Formula	C₃₁H₂₀O₁₁
MW	568.49
InChIKey	JTMDNIAZTDNONU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	5.1426
PSA	191.03
MR	153.464
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.56275
PM7_Total_Energy_ev	-7324.53793
PM7_Electronic_Energy_ev	-71670.54953
PM7_Dipole_Debye	1.71254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	471.31
PM7_COSMO_Volue_cubic_ang	610.63
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.3010449427600954
OPENEYE_Name	8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-oxo-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4c5c(c(cc4O)O)c(=O)cc(o5)c6ccc(c(c6)OC)O)O
Canonical_SMILES	COc1cc(ccc1O)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI	1/C31H20O11/c1-40-25-8-14(4-7-16(25)33)24-12-22(39)27-18(35)10-20(37)29(31(27)42-24)28-19(36)9-17(34)26-21(38)11-23(41-30(26)28)13-2-5-15(32)6-3-13/h2-12,32-37H,1H3
InChI_3D	1S/C31H20O11/c1-40-25-8-14(4-7-16(25)33)24-12-22(39)27-18(35)10-20(37)29(31(27)42-24)28-19(36)9-17(34)26-21(38)11-23(41-30(26)28)13-2-5-15(32)6-3-13/h2-12,32-37H,1H3
AuxInfo	1/0/N:31,1,2,3,4,5,6,7,8,9,25,26,12,13,18,19,23,24,21,22,29,30,27,28,20,14,15,10,11,16,17,36,37,40,41,38,39,32,33,42,34,35/E:(2,3)(5,6)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;s10;s1d2;s3d7;;;d10s14;d11s15;s4d5;s6;s7d19;d8s10;d9s11;s8d14;s9d15;;;s12d25;s13d26;s14s25;s15s26;;d29;d30;s16s27;s17s28;s18;s19;s21;s22;s23;s24;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s31;s31;s31;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;-3.4748,3.777,0;5.2157,3.002,0;6.0797,1.4974,0;-4.3442,3.2828,0;-2.613,2.271,0;;1.7354,4.7776,0;.868,1.5138,0;.8674,3.2638,0;4.3446,1.5014,0;-2.6092,3.2762,0;1.736,-.0012,0;-.0006,4.7788,0;1.7374,1.0057,0;-.002,3.7719,0;6.088,2.5025,0;-4.348,2.2776,0;-3.4824,1.7666,0;0,1.0057,0;1.7354,3.7719,0;.868,-.4978,0;.8674,5.2754,0;3.4761,-.0036,0;-1.7407,4.7812,0;3.4774,1.0034,0;-1.742,3.7742,0;2.6026,-.5032,0;-.8672,5.2808,0;-4.3541,.2699,0;2.5998,-1.5032,0;-.8645,6.2808,0;2.6052,1.5109,0;-.8698,3.2667,0;6.9552,3.0005,0;-5.2174,1.7834,0;-.8675,1.5031,0;2.6029,3.2745,0;.8675,-1.4978,0;.8679,6.2754,0;-3.4862,.7666,0;3.9112,2.7518,0;5.2061,.4968,0;-3.4729,4.277,0;5.2154,3.502,0;6.5114,1.2451,0;-4.7759,3.5351,0;-2.1802,2.0207,0;-.4327,-.2506,0;2.168,5.0282,0;3.9084,-.2548,0;-2.1731,5.0324,0;-4.6025,.7039,0;-4.1058,-.164,0;-4.7881,.0215,0;6.9563,3.5005,0;-5.6487,2.0364,0;-1.2998,1.2518,0;3.0352,3.5258,0;1.3004,-1.748,0;.435,6.5256,0;
Duplicates	ChEBI194122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194122.sdf