CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192875 (106380)

Formula C₃₂H₂₂O₁₁

MW 582.52

InChIKey RQNXAFVREOYDNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.37

logP 5.4456

PSA 180.03

MR 157.933

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.07587

PM7_Total_Energy_ev -7474.03944

PM7_Electronic_Energy_ev -73001.2672

PM7_Dipole_Debye 3.5618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 494.7

PM7_COSMO_Volue_cubic_ang 646.38

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 3.3942530789664334

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(cc(c4OC)OC)c5cc(=O)c6c(o5)cc(cc6O)O)O

Canonical_SMILES COc1cc(cc(c1OC)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

InChI_3D 1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3

AuxInfo 1/0/N:31,32,1,2,3,4,5,6,8,7,9,26,25,12,13,18,20,10,22,21,23,29,30,27,28,16,19,11,14,15,24,17,37,38,40,39,41,33,34,42,43,35,36/E:(3,4)(5,6)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s10;s1d2;s5d6;;;d7s14;d11s15;s3d4;s6;s7d8;d9s11;s8d14;s9d15;s10d19;;;s12d25;s13d26;s14s26;s15s25;;;d29;d30;s16s28;s17s27;s18;s20;s21;s22;s23;s19s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;/rC:4.9849,-1.8893,0;5.8485,-3.3941,0;4.1131,-2.3896,0;4.9767,-3.8944,0;5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;9.3356,.6006,0;6.0797,1.4974,0;7.5906,.6144,0;5.8482,-2.3941,0;4.3446,1.5014,0;1.736,-.0012,0;8.4612,-.8991,0;1.7374,1.0057,0;7.591,-.3926,0;4.1045,-3.3947,0;5.2157,3.002,0;0,1.0057,0;8.4671,1.1077,0;.868,-.4978,0;9.3277,-.4,0;6.088,2.5025,0;7.5858,-2.403,0;3.4761,-.0036,0;6.7155,-1.8963,0;3.4774,1.0034,0;2.6026,-.5032,0;8.4577,-1.9006,0;4.3488,4.5014,0;6.9575,4.0005,0;2.5998,-1.5032,0;9.3226,-2.4025,0;2.6052,1.5109,0;6.7171,-.8872,0;3.2372,-3.8925,0;-.8675,1.5031,0;8.475,2.1077,0;.8675,-1.4978,0;10.1915,-.9038,0;5.2151,4.002,0;6.9552,3.0005,0;4.9869,-1.3893,0;6.2812,-3.6446,0;3.6815,-2.1372,0;4.9769,-4.3944,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;9.7702,.8478,0;7.5847,-2.903,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.4575,4.0017,0;6.9587,4.5005,0;7.4575,3.9993,0;2.8049,-3.6414,0;-1.2998,1.2518,0;8.91,2.3543,0;1.3004,-1.748,0;10.1893,-1.4038,0;

Duplicates ChEBI192875

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.sdf

Formula	C₃₂H₂₂O₁₁
MW	582.52
InChIKey	RQNXAFVREOYDNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.37
logP	5.4456
PSA	180.03
MR	157.933
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.07587
PM7_Total_Energy_ev	-7474.03944
PM7_Electronic_Energy_ev	-73001.2672
PM7_Dipole_Debye	3.5618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	494.7
PM7_COSMO_Volue_cubic_ang	646.38
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	3.3942530789664334
OPENEYE_Name	8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2,3-dimethoxy-phenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(cc3O)O)c4cc(cc(c4OC)OC)c5cc(=O)c6c(o5)cc(cc6O)O)O
Canonical_SMILES	COc1cc(cc(c1OC)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3
InChI_3D	1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3
AuxInfo	1/0/N:31,32,1,2,3,4,5,6,8,7,9,26,25,12,13,18,20,10,22,21,23,29,30,27,28,16,19,11,14,15,24,17,37,38,40,39,41,33,34,42,43,35,36/E:(3,4)(5,6)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;;d5;s10;s1d2;s5d6;;;d7s14;d11s15;s3d4;s6;s7d8;d9s11;s8d14;s9d15;s10d19;;;s12d25;s13d26;s14s26;s15s25;;;d29;d30;s16s28;s17s27;s18;s20;s21;s22;s23;s19s31;s24s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s25;s26;s31;s31;s31;s32;s32;s32;s37;s38;s39;s40;s41;/rC:4.9849,-1.8893,0;5.8485,-3.3941,0;4.1131,-2.3896,0;4.9767,-3.8944,0;5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;9.3356,.6006,0;6.0797,1.4974,0;7.5906,.6144,0;5.8482,-2.3941,0;4.3446,1.5014,0;1.736,-.0012,0;8.4612,-.8991,0;1.7374,1.0057,0;7.591,-.3926,0;4.1045,-3.3947,0;5.2157,3.002,0;0,1.0057,0;8.4671,1.1077,0;.868,-.4978,0;9.3277,-.4,0;6.088,2.5025,0;7.5858,-2.403,0;3.4761,-.0036,0;6.7155,-1.8963,0;3.4774,1.0034,0;2.6026,-.5032,0;8.4577,-1.9006,0;4.3488,4.5014,0;6.9575,4.0005,0;2.5998,-1.5032,0;9.3226,-2.4025,0;2.6052,1.5109,0;6.7171,-.8872,0;3.2372,-3.8925,0;-.8675,1.5031,0;8.475,2.1077,0;.8675,-1.4978,0;10.1915,-.9038,0;5.2151,4.002,0;6.9552,3.0005,0;4.9869,-1.3893,0;6.2812,-3.6446,0;3.6815,-2.1372,0;4.9769,-4.3944,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;9.7702,.8478,0;7.5847,-2.903,0;3.9084,-.2548,0;4.099,4.0683,0;4.5985,4.9346,0;3.9156,4.7512,0;6.4575,4.0017,0;6.9587,4.5005,0;7.4575,3.9993,0;2.8049,-3.6414,0;-1.2998,1.2518,0;8.91,2.3543,0;1.3004,-1.748,0;10.1893,-1.4038,0;
Duplicates	ChEBI192875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192875.sdf