CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17529_s0 (6442)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey QISUKJAAXYVLMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 2.5714

PSA 127.45

MR 98.9873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.10981

PM7_Total_Energy_ev -4821.48359

PM7_Electronic_Energy_ev -37706.92337

PM7_Dipole_Debye 5.41805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 373.78

PM7_COSMO_Volue_cubic_ang 432.7

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.759299065420561

OPENEYE_Name (3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methyl-butyl)chroman-4-one

SMILES c1cc(cc(c1C2C(=O)c3c(c(c(cc3O)O)CCC(C)(C)O)OC2)O)O

Canonical_SMILES Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2CCC(O)(C)C)O

InChI 1/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3

InChI_3D 1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:16,17,2,1,18,19,3,4,14,9,6,7,15,11,12,10,5,13,8,20,23,25,26,24,21,27,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;s6s13s14;;;s7;s18;s16s17s19;d13;s8s14;s9;s10;s11;s12;s20;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:5.5433,1.2413,0;6.5285,1.4128,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;.8675,-1.4978,0;5.501,-1.4168,0;-.8675,1.5031,0;1.8669,4.5142,0;5.2222,1.6246,0;6.6992,1.8828,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.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;.3676,2.5136,0;1.3676,2.514,0;.3673,3.5136,0;1.3673,3.514,0;8.4807,.4426,0;1.3004,-1.748,0;5.0086,-1.504,0;-1.2998,1.2518,0;2.1168,4.9473,0;

Duplicates ChEBI17529_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	QISUKJAAXYVLMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	2.5714
PSA	127.45
MR	98.9873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.10981
PM7_Total_Energy_ev	-4821.48359
PM7_Electronic_Energy_ev	-37706.92337
PM7_Dipole_Debye	5.41805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	373.78
PM7_COSMO_Volue_cubic_ang	432.7
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.759299065420561
OPENEYE_Name	(3~{S})-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methyl-butyl)chroman-4-one
SMILES	c1cc(cc(c1C2C(=O)c3c(c(c(cc3O)O)CCC(C)(C)O)OC2)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2CCC(O)(C)C)O
InChI	1/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3
InChI_3D	1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:16,17,2,1,18,19,3,4,14,9,6,7,15,11,12,10,5,13,8,20,23,25,26,24,21,27,22/E:(1,2)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;d5s7;s2d3;d4s5;s3d6;s4d7;s5;;s6s13s14;;;s7;s18;s16s17s19;d13;s8s14;s9;s10;s11;s12;s20;s1;s2;s3;s4;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;/rC:5.5433,1.2413,0;6.5285,1.4128,0;6.831,-.2957,0;;1.736,-.0012,0;5.2002,.2965,0;.868,1.5138,0;1.7374,1.0057,0;7.1741,.6491,0;.868,-.4978,0;5.8423,-.4768,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1585,.8249,0;.8675,-1.4978,0;5.501,-1.4168,0;-.8675,1.5031,0;1.8669,4.5142,0;5.2222,1.6246,0;6.6992,1.8828,0;7.1538,-.6776,0;-.4327,-.2506,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.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;.3676,2.5136,0;1.3676,2.514,0;.3673,3.5136,0;1.3673,3.514,0;8.4807,.4426,0;1.3004,-1.748,0;5.0086,-1.504,0;-1.2998,1.2518,0;2.1168,4.9473,0;
Duplicates	ChEBI17529_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17529_s0.sdf