CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190090 (104188)

Formula C₃₁H₃₆O₆

MW 504.62

InChIKey HLKOYMOJPUHOBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 7.3293

PSA 100.13

MR 151.482

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.71075

PM7_Total_Energy_ev -6064.97174

PM7_Electronic_Energy_ev -63485.17012

PM7_Dipole_Debye 4.34474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 469.33

PM7_COSMO_Volue_cubic_ang 652.75

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.6596736102589276

OPENEYE_Name 2-(2,4-dihydroxyphenyl)-8-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)CCC=C(C)C)CC=C(C)C)O)O

Canonical_SMILES COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)C)oc(c(c2=O)CC=C(C)C)c1ccc(cc1O)O

InChI 1/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3

InChI_3D 1S/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3/b20-11+

AuxInfo 1/0/N:25,26,23,24,22,27,30,18,31,17,16,2,29,28,1,3,4,21,20,19,9,5,7,15,10,11,12,6,14,13,8,34,35,36,32,37,33/E:(1,2)(3,4)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;s5;s6;d13s14;;;;w16;d17;d18;s19;s20;s20;s21;s21;;s7s16;s15s17;s18;s19s30;d14;s8s13;s9;s10;s11;s12s27;s1;s2;s3;s4;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:5.8628,1.3677,0;6.7301,1.8656,0;5.8704,3.3728,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7383,2.8656,0;4.9944,2.88,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.1324,2.5134,0;5.2055,-1.0082,0;-3.6327,3.3782,0;-.6327,3.3793,0;5.2028,-2.0082,0;-4.133,4.2441,0;-.133,4.2455,0;6.0675,-2.5105,0;4.3354,-2.5059,0;-5.133,4.2437,0;-3.6333,5.1103,0;-2.3827,1.3736,0;.8676,2.5138,0;4.3408,-.5059,0;-2.6327,3.3786,0;-1.6327,3.3789,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6076,3.3598,0;4.131,3.3846,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.8609,.8677,0;7.1618,1.6133,0;5.8745,3.8728,0;-.4327,-.2506,0;-.3822,2.0803,0;5.6391,-.7594,0;-3.8825,2.9451,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;6.3186,-2.0782,0;5.8163,-2.9429,0;6.4998,-2.7617,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;-5.1328,3.7437,0;-5.1331,4.7437,0;-5.633,4.2436,0;-4.0664,5.3601,0;-3.2002,4.8604,0;-3.3834,5.5434,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.8675,3.0138,0;1.3676,2.514,0;4.5919,-.0736,0;4.0896,-.9383,0;-2.6325,2.8786,0;-2.6328,3.8786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;7.611,3.8598,0;4.1336,3.8846,0;1.3004,-1.748,0;

Duplicates ChEBI190090

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.sdf

Formula	C₃₁H₃₆O₆
MW	504.62
InChIKey	HLKOYMOJPUHOBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	7.3293
PSA	100.13
MR	151.482
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.71075
PM7_Total_Energy_ev	-6064.97174
PM7_Electronic_Energy_ev	-63485.17012
PM7_Dipole_Debye	4.34474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	469.33
PM7_COSMO_Volue_cubic_ang	652.75
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.6596736102589276
OPENEYE_Name	2-(2,4-dihydroxyphenyl)-8-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-3-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2c(c(=O)c3c(o2)c(c(cc3O)OC)CC=C(C)CCC=C(C)C)CC=C(C)C)O)O
Canonical_SMILES	COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)C)oc(c(c2=O)CC=C(C)C)c1ccc(cc1O)O
InChI	1/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3
InChI_3D	1S/C31H36O6/c1-18(2)8-7-9-20(5)11-14-23-27(36-6)17-26(34)28-29(35)24(13-10-19(3)4)30(37-31(23)28)22-15-12-21(32)16-25(22)33/h8,10-12,15-17,32-34H,7,9,13-14H2,1-6H3/b20-11+
AuxInfo	1/0/N:25,26,23,24,22,27,30,18,31,17,16,2,29,28,1,3,4,21,20,19,9,5,7,15,10,11,12,6,14,13,8,34,35,36,32,37,33/E:(1,2)(3,4)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;s5;s6;d13s14;;;;w16;d17;d18;s19;s20;s20;s21;s21;;s7s16;s15s17;s18;s19s30;d14;s8s13;s9;s10;s11;s12s27;s1;s2;s3;s4;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;/rC:5.8628,1.3677,0;6.7301,1.8656,0;5.8704,3.3728,0;;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.7383,2.8656,0;4.9944,2.88,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.1324,2.5134,0;5.2055,-1.0082,0;-3.6327,3.3782,0;-.6327,3.3793,0;5.2028,-2.0082,0;-4.133,4.2441,0;-.133,4.2455,0;6.0675,-2.5105,0;4.3354,-2.5059,0;-5.133,4.2437,0;-3.6333,5.1103,0;-2.3827,1.3736,0;.8676,2.5138,0;4.3408,-.5059,0;-2.6327,3.3786,0;-1.6327,3.3789,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.6076,3.3598,0;4.131,3.3846,0;.8675,-1.4978,0;-1.5182,1.8762,0;5.8609,.8677,0;7.1618,1.6133,0;5.8745,3.8728,0;-.4327,-.2506,0;-.3822,2.0803,0;5.6391,-.7594,0;-3.8825,2.9451,0;.3001,3.9957,0;-.5661,4.4953,0;.1169,4.6786,0;6.3186,-2.0782,0;5.8163,-2.9429,0;6.4998,-2.7617,0;4.0866,-2.0722,0;4.5843,-2.9396,0;3.9018,-2.7547,0;-5.1328,3.7437,0;-5.1331,4.7437,0;-5.633,4.2436,0;-4.0664,5.3601,0;-3.2002,4.8604,0;-3.3834,5.5434,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.8675,3.0138,0;1.3676,2.514,0;4.5919,-.0736,0;4.0896,-.9383,0;-2.6325,2.8786,0;-2.6328,3.8786,0;-1.6328,3.8789,0;-1.6325,2.8789,0;7.611,3.8598,0;4.1336,3.8846,0;1.3004,-1.748,0;
Duplicates	ChEBI190090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190090.sdf