CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4019_s0 (1623)

Formula C₂₀H₁₈O₆

MW 354.36

InChIKey AWLFGFDTGPLHKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 1.59

logP 3.3465

PSA 96.22

MR 95.6915

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.66917

PM7_Total_Energy_ev -4471.33197

PM7_Electronic_Energy_ev -33881.60533

PM7_Dipole_Debye 5.45137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 347.51

PM7_COSMO_Volue_cubic_ang 395.89

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.319

PM7_Global_Hardness_ev 4.1595

PM7_Global_Softness_ev 0.24041351123933166

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -1.039875

PM7_Electrophilicity_ev 2.5986116420242817

OPENEYE_Name (3~{S})-3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(c4c(cc3O)OC(C=C4)(C)C)OC2)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C

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

InChI_3D 1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:19,20,2,1,13,14,4,3,16,10,7,5,17,12,11,8,6,15,9,18,24,26,25,21,22,23/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;d5s6;s2d4;s3d6;s4d7;s5;d13;s6;;s7s15s16;s14;s18;s18;d15;s9s16;s8s18;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:1.1716,2.1096,0;1.9402,2.7493,0;-3.0211,1.761,0;3.0541,1.4189,0;-3.0336,.0142,0;-1.5126,.8788,0;1.3451,1.1195,0;-3.5316,.888,0;-2.0212,.0035,0;2.8806,2.409,0;-2.0126,1.7601,0;2.2872,.7691,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;-6.3892,-1.0887,0;-5.8026,.676,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.6464,3.0521,0;-1.509,2.624,0;2.4598,-.2159,0;.7022,2.2818,0;1.854,3.2418,0;-3.2697,2.1948,0;3.5242,1.2488,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;4.1163,2.8812,0;-1.7571,3.0581,0;2.0764,-.5369,0;

Duplicates ChEBI4019_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.sdf

Formula	C₂₀H₁₈O₆
MW	354.36
InChIKey	AWLFGFDTGPLHKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	1.59
logP	3.3465
PSA	96.22
MR	95.6915
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.66917
PM7_Total_Energy_ev	-4471.33197
PM7_Electronic_Energy_ev	-33881.60533
PM7_Dipole_Debye	5.45137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	347.51
PM7_COSMO_Volue_cubic_ang	395.89
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.319
PM7_Global_Hardness_ev	4.1595
PM7_Global_Softness_ev	0.24041351123933166
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-1.039875
PM7_Electrophilicity_ev	2.5986116420242817
OPENEYE_Name	(3~{S})-3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(c4c(cc3O)OC(C=C4)(C)C)OC2)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc1c2C=CC(O1)(C)C
InChI	1/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3
InChI_3D	1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:19,20,2,1,13,14,4,3,16,10,7,5,17,12,11,8,6,15,9,18,24,26,25,21,22,23/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s5;d5s6;s2d4;s3d6;s4d7;s5;d13;s6;;s7s15s16;s14;s18;s18;d15;s9s16;s8s18;s10;s11;s12;s1;s2;s3;s4;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;/rC:1.1716,2.1096,0;1.9402,2.7493,0;-3.0211,1.761,0;3.0541,1.4189,0;-3.0336,.0142,0;-1.5126,.8788,0;1.3451,1.1195,0;-3.5316,.888,0;-2.0212,.0035,0;2.8806,2.409,0;-2.0126,1.7601,0;2.2872,.7691,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-.5031,.8809,0;-.5086,-.8754,0;;-5.0414,.0275,0;-6.3892,-1.0887,0;-5.8026,.676,0;-.002,1.7463,0;-1.5202,-.8698,0;-4.5316,.8935,0;3.6464,3.0521,0;-1.509,2.624,0;2.4598,-.2159,0;.7022,2.2818,0;1.854,3.2418,0;-3.2697,2.1948,0;3.5242,1.2488,0;-3.2874,-1.288,0;-4.7961,-1.2776,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3819,-.3227,0;-6.0703,-1.4738,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;4.1163,2.8812,0;-1.7571,3.0581,0;2.0764,-.5369,0;
Duplicates	ChEBI4019_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4019_s0.sdf