CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27917 (7912)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey MMPVAPMCVABQPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.7911

PSA 111.13

MR 99.732

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.20334

PM7_Total_Energy_ev -4470.99659

PM7_Electronic_Energy_ev -33244.36686

PM7_Dipole_Debye 4.01349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 359.37

PM7_COSMO_Volue_cubic_ang 405.63

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -4.8465

PM7_Electronigativity_ev 4.8465

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 2.7926004339555344

OPENEYE_Name 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one

SMILES c1cc(cc(c1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O)O)O

Canonical_SMILES CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C

InChI 1/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3

InChI_3D 1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3

AuxInfo 1/0/N:18,19,16,2,20,1,4,3,13,17,9,5,7,14,11,10,8,6,12,15,23,25,24,26,21,22/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;s17;s17;s7s16;d15;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3673,-1.78,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;

Duplicates ChEBI27917

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	MMPVAPMCVABQPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.7911
PSA	111.13
MR	99.732
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.20334
PM7_Total_Energy_ev	-4470.99659
PM7_Electronic_Energy_ev	-33244.36686
PM7_Dipole_Debye	4.01349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	359.37
PM7_COSMO_Volue_cubic_ang	405.63
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-4.8465
PM7_Electronigativity_ev	4.8465
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	2.7926004339555344
OPENEYE_Name	3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)O)O)O
Canonical_SMILES	CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C
InChI	1/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
InChI_3D	1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
AuxInfo	1/0/N:18,19,16,2,20,1,4,3,13,17,9,5,7,14,11,10,8,6,12,15,23,25,24,26,21,22/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;s17;s17;s7s16;d15;s8s13;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:4.3351,-1.5111,0;5.1998,-2.0135,0;.868,1.5138,0;6.0758,-.5157,0;4.3408,-.5059,0;1.736,-.0012,0;;1.7374,1.0057,0;6.0701,-1.5209,0;0,1.0057,0;5.2111,-.0031,0;.868,-.4978,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;-1.7306,-1.0025,0;-2.5974,-.5038,0;-3.4627,-1.005,0;-2.5988,.4962,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;-.8675,1.5031,0;5.2168,.9969,0;.8675,-1.4978,0;3.9011,-1.7593,0;5.197,-2.5135,0;.8678,2.0138,0;6.5109,-.2694,0;3.911,1.2524,0;-1.7299,-1.5025,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2556,0;-2.0988,.497,0;-3.0988,.4955,0;-2.5995,.9962,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3673,-1.78,0;-1.2998,1.2518,0;5.6512,1.2444,0;1.3004,-1.748,0;
Duplicates	ChEBI27917
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27917.sdf