CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187391_s0 (101817)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey ANTDQLWDPMSOHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.5455

PSA 111.13

MR 98.5216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.13642

PM7_Total_Energy_ev -4498.24988

PM7_Electronic_Energy_ev -35052.3664

PM7_Dipole_Debye 4.36586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 352.23

PM7_COSMO_Volue_cubic_ang 414.93

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 3.11816356351638

OPENEYE_Name 8-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3ccc(c(c3o2)CC(C(C)(C)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C[C@@H](C(O)(C)C)O)c(cc2)O

InChI 1/C20H20O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,10,18,21-22,24-25H,9H2,1-2H3

InChI_3D 1S/C20H20O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,10,18,21-22,24-25H,9H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,1,2,4,5,3,6,18,13,7,11,8,9,12,15,14,19,10,20,23,24,21,25,26,22/E:(1,2)(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;;s7d13;s8s13;;;s9;s18;s16s17s19;d15;s10s14;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s24;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;1.8673,3.5142,0;1.8669,4.5142,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;1.3676,2.514,0;.3676,2.5136,0;.3673,3.5136,0;6.9563,3.5005,0;-1.2998,1.2518,0;2.1174,3.0812,0;2.1168,4.9473,0;

Duplicates ChEBI187391_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	ANTDQLWDPMSOHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.5455
PSA	111.13
MR	98.5216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.13642
PM7_Total_Energy_ev	-4498.24988
PM7_Electronic_Energy_ev	-35052.3664
PM7_Dipole_Debye	4.36586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	352.23
PM7_COSMO_Volue_cubic_ang	414.93
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	3.11816356351638
OPENEYE_Name	8-[(2~{S})-2,3-dihydroxy-3-methyl-butyl]-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3ccc(c(c3o2)CC(C(C)(C)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C[C@@H](C(O)(C)C)O)c(cc2)O
InChI	1/C20H20O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,10,18,21-22,24-25H,9H2,1-2H3
InChI_3D	1S/C20H20O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,10,18,21-22,24-25H,9H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,1,2,4,5,3,6,18,13,7,11,8,9,12,15,14,19,10,20,23,24,21,25,26,22/E:(1,2)(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;;s7d13;s8s13;;;s9;s18;s16s17s19;d15;s10s14;s11;s12;s19;s20;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s23;s24;s25;s26;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;1.8673,3.5142,0;1.8669,4.5142,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9084,-.2548,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;1.3676,2.514,0;.3676,2.5136,0;.3673,3.5136,0;6.9563,3.5005,0;-1.2998,1.2518,0;2.1174,3.0812,0;2.1168,4.9473,0;
Duplicates	ChEBI187391_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187391_s0.sdf