CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186003 (100579)

Formula C₂₇H₃₀O₇

MW 466.53

InChIKey ZFUYAROWFZXDIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.6114

PSA 109.36

MR 134.413

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.75662

PM7_Total_Energy_ev -5787.30485

PM7_Electronic_Energy_ev -54006.6932

PM7_Dipole_Debye 3.39011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 447.84

PM7_COSMO_Volue_cubic_ang 569.14

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.73210565010637

OPENEYE_Name 5,7-dihydroxy-3-[4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1c(c(c(c(c1OC)O)OC)CC=C(C)C)c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O

Canonical_SMILES COc1cc(c(c(c1O)OC)CC=C(C)C)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C

InChI 1/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3

InChI_3D 1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3

AuxInfo 1/0/N:20,21,22,23,24,25,16,17,26,27,1,2,13,18,19,5,6,3,14,9,7,8,4,10,15,12,11,30,31,28,32,33,34,29/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3;;d2s4;s1;s2d6;d4s6;d5;d8s11;;s3d13;s4s14;;;d16;d17;s18;s18;s19;s19;;;s5s16;s6s17;d15;s7s13;s9;s10;s12;s8s24;s11s25;s1;s2;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:4.9837,-1.8827,0;.868,1.5138,0;4.9893,-.8827,0;1.736,-.0012,0;5.8552,-.3824,0;;1.7374,1.0057,0;5.8529,-2.3876,0;0,1.0057,0;.868,-.4978,0;6.7244,-.8874,0;6.7277,-1.8925,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.8577,1.6176,0;-1.7306,-1.0025,0;6.7243,2.1165,0;-1.7292,-2.0025,0;6.7255,3.1165,0;7.5897,1.6154,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;6.7063,-4.6424,0;8.4565,-.8869,0;5.8565,.6176,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5923,-2.3948,0;5.8431,-4.1376,0;7.5903,-.3871,0;4.5497,-2.1309,0;.8678,2.0138,0;3.911,1.2524,0;5.425,1.8681,0;-2.164,-.7531,0;6.2255,3.1171,0;7.2255,3.1159,0;6.7262,3.6165,0;7.8403,2.0481,0;7.3392,1.1827,0;8.0224,1.3649,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;6.9587,-4.2108,0;6.4538,-5.074,0;7.1379,-4.8949,0;8.7063,-.4538,0;8.2066,-1.32,0;8.8896,-1.1368,0;5.3565,.6182,0;6.3565,.6169,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.591,-2.8948,0;

Duplicates ChEBI186003

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.sdf

Formula	C₂₇H₃₀O₇
MW	466.53
InChIKey	ZFUYAROWFZXDIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.6114
PSA	109.36
MR	134.413
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.75662
PM7_Total_Energy_ev	-5787.30485
PM7_Electronic_Energy_ev	-54006.6932
PM7_Dipole_Debye	3.39011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	447.84
PM7_COSMO_Volue_cubic_ang	569.14
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.73210565010637
OPENEYE_Name	5,7-dihydroxy-3-[4-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1c(c(c(c(c1OC)O)OC)CC=C(C)C)c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O
Canonical_SMILES	COc1cc(c(c(c1O)OC)CC=C(C)C)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C
InChI	1/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3
InChI_3D	1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3
AuxInfo	1/0/N:20,21,22,23,24,25,16,17,26,27,1,2,13,18,19,5,6,3,14,9,7,8,4,10,15,12,11,30,31,28,32,33,34,29/E:(1,2)(3,4)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3;;d2s4;s1;s2d6;d4s6;d5;d8s11;;s3d13;s4s14;;;d16;d17;s18;s18;s19;s19;;;s5s16;s6s17;d15;s7s13;s9;s10;s12;s8s24;s11s25;s1;s2;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:4.9837,-1.8827,0;.868,1.5138,0;4.9893,-.8827,0;1.736,-.0012,0;5.8552,-.3824,0;;1.7374,1.0057,0;5.8529,-2.3876,0;0,1.0057,0;.868,-.4978,0;6.7244,-.8874,0;6.7277,-1.8925,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.8577,1.6176,0;-1.7306,-1.0025,0;6.7243,2.1165,0;-1.7292,-2.0025,0;6.7255,3.1165,0;7.5897,1.6154,0;-2.5945,-2.5038,0;-.8624,-2.5012,0;6.7063,-4.6424,0;8.4565,-.8869,0;5.8565,.6176,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5923,-2.3948,0;5.8431,-4.1376,0;7.5903,-.3871,0;4.5497,-2.1309,0;.8678,2.0138,0;3.911,1.2524,0;5.425,1.8681,0;-2.164,-.7531,0;6.2255,3.1171,0;7.2255,3.1159,0;6.7262,3.6165,0;7.8403,2.0481,0;7.3392,1.1827,0;8.0224,1.3649,0;-2.8451,-2.0711,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-.613,-2.0679,0;-1.1118,-2.9346,0;-.429,-2.7506,0;6.9587,-4.2108,0;6.4538,-5.074,0;7.1379,-4.8949,0;8.7063,-.4538,0;8.2066,-1.32,0;8.8896,-1.1368,0;5.3565,.6182,0;6.3565,.6169,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.591,-2.8948,0;
Duplicates	ChEBI186003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186003.sdf