CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186854 (101341)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey ASQDBJSRWIDYKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5843

PSA 116.45

MR 96.5353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.61468

PM7_Total_Energy_ev -4794.00479

PM7_Electronic_Energy_ev -36884.98713

PM7_Dipole_Debye 3.48411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 363.5

PM7_COSMO_Volue_cubic_ang 411.11

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.7635580301905467

OPENEYE_Name (2~{S})-2-[(3~{S})-3,8-dihydroxy-2,2-dimethyl-chroman-6-yl]-5,7-dihydroxy-chroman-4-one

SMILES c1c(cc(c2c1CC(C(O2)(C)C)O)O)C3CC(=O)c4c(cc(cc4O)O)O3

Canonical_SMILES Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C[C@@H](C(O2)(C)C)O

InChI 1/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3

InChI_3D 1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1

AuxInfo 1/0/N:19,20,1,2,14,4,3,15,6,7,11,12,13,10,16,8,17,5,9,18,25,26,21,24,27,22,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d3s5;d7;d2s9;s3d4;s4d5;s5;s7;s13;s6s15;s14;s17;s18;s18;d13;s8s16;s9s18;s10;s11;s12;s17;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;s27;/rC:.868,-.4978,0;0,1.0057,0;-2.5447,1.5601,0;-4.1801,.9517,0;-2.8465,-.1596,0;;1.736,-.0012,0;-2.2014,.6135,0;1.7374,1.0057,0;.868,1.5138,0;-3.5369,1.7247,0;-3.8313,.0138,0;-2.5014,-1.0998,0;2.6026,-.5032,0;-1.5104,-1.2745,0;-.8653,-.5013,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-3.1431,-1.8667,0;-1.2111,.4467,0;2.6052,1.5109,0;.8676,2.5138,0;-3.8856,2.662,0;-4.4713,-.7545,0;4.0695,-1.6499,0;.8677,-.9978,0;-.4338,1.2544,0;-2.225,1.9446,0;-4.673,1.0357,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.0769,-1.5237,0;-1.6809,-1.7445,0;-.5431,-.8836,0;3.9687,.0821,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.4345,2.7636,0;-4.3786,2.7453,0;-4.2986,-1.2238,0;4.5616,-1.7383,0;

Duplicates ChEBI186854

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	ASQDBJSRWIDYKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5843
PSA	116.45
MR	96.5353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.61468
PM7_Total_Energy_ev	-4794.00479
PM7_Electronic_Energy_ev	-36884.98713
PM7_Dipole_Debye	3.48411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	363.5
PM7_COSMO_Volue_cubic_ang	411.11
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.7635580301905467
OPENEYE_Name	(2~{S})-2-[(3~{S})-3,8-dihydroxy-2,2-dimethyl-chroman-6-yl]-5,7-dihydroxy-chroman-4-one
SMILES	c1c(cc(c2c1CC(C(O2)(C)C)O)O)C3CC(=O)c4c(cc(cc4O)O)O3
Canonical_SMILES	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C[C@@H](C(O2)(C)C)O
InChI	1/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3
InChI_3D	1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1
AuxInfo	1/0/N:19,20,1,2,14,4,3,15,6,7,11,12,13,10,16,8,17,5,9,18,25,26,21,24,27,22,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1;d3s5;d7;d2s9;s3d4;s4d5;s5;s7;s13;s6s15;s14;s17;s18;s18;d13;s8s16;s9s18;s10;s11;s12;s17;s1;s2;s3;s4;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s24;s25;s26;s27;/rC:.868,-.4978,0;0,1.0057,0;-2.5447,1.5601,0;-4.1801,.9517,0;-2.8465,-.1596,0;;1.736,-.0012,0;-2.2014,.6135,0;1.7374,1.0057,0;.868,1.5138,0;-3.5369,1.7247,0;-3.8313,.0138,0;-2.5014,-1.0998,0;2.6026,-.5032,0;-1.5104,-1.2745,0;-.8653,-.5013,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-3.1431,-1.8667,0;-1.2111,.4467,0;2.6052,1.5109,0;.8676,2.5138,0;-3.8856,2.662,0;-4.4713,-.7545,0;4.0695,-1.6499,0;.8677,-.9978,0;-.4338,1.2544,0;-2.225,1.9446,0;-4.673,1.0357,0;2.9228,-.8872,0;2.2803,-.8855,0;-1.0769,-1.5237,0;-1.6809,-1.7445,0;-.5431,-.8836,0;3.9687,.0821,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;.4345,2.7636,0;-4.3786,2.7453,0;-4.2986,-1.2238,0;4.5616,-1.7383,0;
Duplicates	ChEBI186854
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186854.sdf