CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186316 (100860)

Formula C₃₁H₂₀O₁₁

MW 568.49

InChIKey MOTBPIJVENTCJH-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 -332.31312

PM7_Total_Energy_ev -7324.61793

PM7_Electronic_Energy_ev -68814.88257

PM7_Dipole_Debye 3.28012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 490.41

PM7_COSMO_Volue_cubic_ang 605.53

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 3.293864553223577

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(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)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

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

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

AuxInfo 1/0/N:31,1,2,3,4,5,6,8,7,9,25,26,12,13,21,10,18,19,23,22,24,29,30,27,28,20,16,11,14,15,17,38,36,37,40,39,41,32,33,42,34,35/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s5;s10;s1d5;s2d6;;;d7s14;d11s15;s3d10;s4;s6d19;s7d8;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;8.4953,4.1173,0;5.2157,3.002,0;8.4989,5.1173,0;5.208,.9968,0;10.2304,4.106,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;4.3446,1.5014,0;9.3566,3.6091,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;6.088,2.5025,0;9.3727,5.6142,0;10.2428,5.1111,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;3.4761,-.0036,0;10.2172,2.0996,0;3.4774,1.0034,0;9.3486,2.6091,0;2.6026,-.5032,0;10.2074,1.0934,0;11.1186,6.6054,0;2.5998,-1.5032,0;11.0692,.5861,0;2.6052,1.5109,0;8.4702,2.1125,0;6.9552,3.0005,0;9.3762,6.6142,0;-.8675,1.5031,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;11.1121,5.6054,0;3.9112,2.7518,0;8.0606,3.8701,0;5.2154,3.502,0;8.0672,5.3695,0;5.2061,.4968,0;10.661,3.8519,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;3.9084,-.2548,0;10.6523,2.346,0;10.6186,6.6087,0;11.6186,6.6021,0;11.1219,7.1054,0;6.9563,3.5005,0;8.9441,6.8657,0;-1.2998,1.2518,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;

Duplicates ChEBI186316

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.sdf

Formula	C₃₁H₂₀O₁₁
MW	568.49
InChIKey	MOTBPIJVENTCJH-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	-332.31312
PM7_Total_Energy_ev	-7324.61793
PM7_Electronic_Energy_ev	-68814.88257
PM7_Dipole_Debye	3.28012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	490.41
PM7_COSMO_Volue_cubic_ang	605.53
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	3.293864553223577
OPENEYE_Name	8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(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)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C31H20O11/c1-40-26-7-14(3-5-18(26)34)25-12-23(39)30-21(37)10-20(36)28(31(30)42-25)16-6-13(2-4-17(16)33)24-11-22(38)29-19(35)8-15(32)9-27(29)41-24/h2-12,32-37H,1H3
InChI_3D	1S/C31H20O11/c1-40-26-7-14(3-5-18(26)34)25-12-23(39)30-21(37)10-20(36)28(31(30)42-25)16-6-13(2-4-17(16)33)24-11-22(38)29-19(35)8-15(32)9-27(29)41-24/h2-12,32-37H,1H3
AuxInfo	1/0/N:31,1,2,3,4,5,6,8,7,9,25,26,12,13,21,10,18,19,23,22,24,29,30,27,28,20,16,11,14,15,17,38,36,37,40,39,41,32,33,42,34,35/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s5;s10;s1d5;s2d6;;;d7s14;d11s15;s3d10;s4;s6d19;s7d8;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;8.4953,4.1173,0;5.2157,3.002,0;8.4989,5.1173,0;5.208,.9968,0;10.2304,4.106,0;.868,1.5138,0;;8.4591,-.8991,0;6.0797,1.4974,0;7.5906,.6144,0;4.3446,1.5014,0;9.3566,3.6091,0;1.736,-.0012,0;9.3366,.5988,0;1.7374,1.0057,0;8.4681,1.1083,0;6.088,2.5025,0;9.3727,5.6142,0;10.2428,5.1111,0;0,1.0057,0;7.591,-.3914,0;.868,-.4978,0;9.327,-.4012,0;3.4761,-.0036,0;10.2172,2.0996,0;3.4774,1.0034,0;9.3486,2.6091,0;2.6026,-.5032,0;10.2074,1.0934,0;11.1186,6.6054,0;2.5998,-1.5032,0;11.0692,.5861,0;2.6052,1.5109,0;8.4702,2.1125,0;6.9552,3.0005,0;9.3762,6.6142,0;-.8675,1.5031,0;6.7236,-.8891,0;.8675,-1.4978,0;10.1899,-.9065,0;11.1121,5.6054,0;3.9112,2.7518,0;8.0606,3.8701,0;5.2154,3.502,0;8.0672,5.3695,0;5.2061,.4968,0;10.661,3.8519,0;.8678,2.0138,0;-.4327,-.2506,0;8.457,-1.3991,0;3.9084,-.2548,0;10.6523,2.346,0;10.6186,6.6087,0;11.6186,6.6021,0;11.1219,7.1054,0;6.9563,3.5005,0;8.9441,6.8657,0;-1.2998,1.2518,0;6.7223,-1.3891,0;1.3004,-1.748,0;10.6245,-.6592,0;
Duplicates	ChEBI186316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186316.sdf