CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27430 (7599)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey AZPLXDBZIQMMMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 1.92

logP 4.0941

PSA 100.13

MR 104.201

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.73317

PM7_Total_Energy_ev -4620.47314

PM7_Electronic_Energy_ev -35590.78482

PM7_Dipole_Debye 4.4628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 375.71

PM7_COSMO_Volue_cubic_ang 429.62

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.672374554526016

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

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

Canonical_SMILES COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O

InChI 1/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3

InChI_3D 1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3

AuxInfo 1/0/N:18,19,20,16,2,21,1,4,3,13,17,9,5,7,14,11,10,8,6,12,15,24,25,26,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;s17;s17;;s7s16;d15;s8s13;s9;s11;s12;s10s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;-.8705,2.5031,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;5.2168,.9969,0;.8675,-1.4978,0;-.8675,1.5031,0;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;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3673,-1.78,0;5.6512,1.2444,0;1.3004,-1.748,0;

Duplicates ChEBI27430

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	AZPLXDBZIQMMMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	1.92
logP	4.0941
PSA	100.13
MR	104.201
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.73317
PM7_Total_Energy_ev	-4620.47314
PM7_Electronic_Energy_ev	-35590.78482
PM7_Dipole_Debye	4.4628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	375.71
PM7_COSMO_Volue_cubic_ang	429.62
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.672374554526016
OPENEYE_Name	3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(cc(c1c2coc3cc(c(c(c3c2=O)O)CC=C(C)C)OC)O)O
Canonical_SMILES	COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O
InChI	1/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
InChI_3D	1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
AuxInfo	1/0/N:18,19,20,16,2,21,1,4,3,13,17,9,5,7,14,11,10,8,6,12,15,24,25,26,22,27,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d3s6;s2d4;s3d7;s4d5;d6s7;;s5d13;s6s14;;d16;s17;s17;;s7s16;d15;s8s13;s9;s11;s12;s10s20;s1;s2;s3;s4;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;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;-.8705,2.5031,0;-.8653,-.5013,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9326,-2.027,0;5.2168,.9969,0;.8675,-1.4978,0;-.8675,1.5031,0;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;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.1159,-.0686,0;-.6147,-.9339,0;7.3673,-1.78,0;5.6512,1.2444,0;1.3004,-1.748,0;
Duplicates	ChEBI27430
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27430.sdf