CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187743 (102146)

Formula C₂₉H₂₈O₁₂

MW 568.53

InChIKey DVLWVYIZRZIYQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.88

logP 3.7876

PSA 155.51

MR 145.752

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.68373

PM7_Total_Energy_ev -7479.46563

PM7_Electronic_Energy_ev -73428.30215

PM7_Dipole_Debye 6.2877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 509.53

PM7_COSMO_Volue_cubic_ang 635.9

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.7049794325792997

OPENEYE_Name (2~{S},3~{S})-2-(4-hydroxy-2,3-dimethoxy-phenyl)-9-(5-hydroxy-2-methoxy-phenyl)-3-(hydroxymethyl)-6,8-dimethoxy-2,3-dihydropyrano[2,3-f][1,4]benzodioxin-7-one

SMILES c1cc(c(c(c1C2C(Oc3cc(c4c(c3O2)oc(c(c4=O)OC)c5cc(ccc5OC)O)OC)CO)OC)OC)O

Canonical_SMILES OC[C@@H]1Oc2cc(OC)c3c(c2O[C@H]1c1ccc(c(c1OC)OC)O)oc(c(c3=O)OC)c1cc(O)ccc1OC

InChI 1/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3

InChI_3D 1S/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3/t20-,23-/m0/s1

AuxInfo 1/0/N:24,25,26,27,28,3,1,2,4,5,6,29,13,9,7,15,14,16,10,23,8,20,22,17,19,18,12,11,21,36,34,35,30,37,38,39,40,41,33,32,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;;s1;d6;s8;s10d11;s3d5;s4d7;s2;s6d8;d9;d15s17;s7;s8;d19s20;s9;s22;;;;;;s23;d20;s11s19;s12s22;s10s23;s13;s15;s29;s14s24;s16s25;s17s26;s18s27;s21s28;s1;s2;s3;s4;s5;s6;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;/rC:6.2406,-.6095,0;7.1805,-.9509,0;-1.0292,-3.4618,0;-.024,-3.4714,0;-1.0127,-1.7269,0;3.0288,1.7326,0;-.0076,-1.7364,0;1.5098,.8605,0;5.4712,-1.2484,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;-1.5184,-2.5896,0;.4919,-2.6087,0;7.3529,-1.9412,0;2.0203,1.7335,0;5.6436,-2.2387,0;6.5853,-2.5901,0;.4981,-.8737,0;.5098,.866,0;;4.5328,-.9029,0;5.0414,-.0275,0;1.9836,-3.4889,0;1.653,4.1163,0;3.9363,-2.5306,0;5.9893,-4.2164,0;-1.4939,.8764,0;6.3865,1.092,0;.0159,1.7355,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5383,.8534,0;-2.5184,-2.5801,0;8.2928,-2.2825,0;7.1551,1.7317,0;1.4918,-2.6182,0;1.1502,3.2519,0;4.8742,-2.8775,0;6.7568,-3.5753,0;-1,.007,0;6.1548,-.1169,0;7.5638,-.6298,0;-1.2839,-3.8921,0;.2206,-3.9074,0;-1.2592,-1.2919,0;3.2806,2.1646,0;4.4437,-1.3949,0;5.4233,-.3502,0;1.5482,-3.7348,0;2.419,-3.2431,0;2.2295,-3.9243,0;2.0852,3.8649,0;1.2208,4.3677,0;1.9044,4.5485,0;4.1098,-2.0617,0;3.7629,-2.9996,0;3.4674,-2.3572,0;5.6688,-3.8327,0;6.3098,-4.6001,0;5.6056,-4.5369,0;-1.9287,.6295,0;-1.0592,1.1234,0;-1.7409,1.3112,0;6.0667,1.4763,0;6.7063,.7076,0;-2.7643,-2.1448,0;8.6756,-1.9608,0;7.0703,2.2244,0;

Duplicates ChEBI187743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.sdf

Formula	C₂₉H₂₈O₁₂
MW	568.53
InChIKey	DVLWVYIZRZIYQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.88
logP	3.7876
PSA	155.51
MR	145.752
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.68373
PM7_Total_Energy_ev	-7479.46563
PM7_Electronic_Energy_ev	-73428.30215
PM7_Dipole_Debye	6.2877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	509.53
PM7_COSMO_Volue_cubic_ang	635.9
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.7049794325792997
OPENEYE_Name	(2~{S},3~{S})-2-(4-hydroxy-2,3-dimethoxy-phenyl)-9-(5-hydroxy-2-methoxy-phenyl)-3-(hydroxymethyl)-6,8-dimethoxy-2,3-dihydropyrano[2,3-f][1,4]benzodioxin-7-one
SMILES	c1cc(c(c(c1C2C(Oc3cc(c4c(c3O2)oc(c(c4=O)OC)c5cc(ccc5OC)O)OC)CO)OC)OC)O
Canonical_SMILES	OC[C@@H]1Oc2cc(OC)c3c(c2O[C@H]1c1ccc(c(c1OC)OC)O)oc(c(c3=O)OC)c1cc(O)ccc1OC
InChI	1/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3
InChI_3D	1S/C29H28O12/c1-34-17-9-6-13(31)10-15(17)25-29(38-5)22(33)21-18(35-2)11-19-27(28(21)41-25)40-23(20(12-30)39-19)14-7-8-16(32)26(37-4)24(14)36-3/h6-11,20,23,30-32H,12H2,1-5H3/t20-,23-/m0/s1
AuxInfo	1/0/N:24,25,26,27,28,3,1,2,4,5,6,29,13,9,7,15,14,16,10,23,8,20,22,17,19,18,12,11,21,36,34,35,30,37,38,39,40,41,33,32,31/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;;s1;d6;s8;s10d11;s3d5;s4d7;s2;s6d8;d9;d15s17;s7;s8;d19s20;s9;s22;;;;;;s23;d20;s11s19;s12s22;s10s23;s13;s15;s29;s14s24;s16s25;s17s26;s18s27;s21s28;s1;s2;s3;s4;s5;s6;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s34;s35;s36;/rC:6.2406,-.6095,0;7.1805,-.9509,0;-1.0292,-3.4618,0;-.024,-3.4714,0;-1.0127,-1.7269,0;3.0288,1.7326,0;-.0076,-1.7364,0;1.5098,.8605,0;5.4712,-1.2484,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;-1.5184,-2.5896,0;.4919,-2.6087,0;7.3529,-1.9412,0;2.0203,1.7335,0;5.6436,-2.2387,0;6.5853,-2.5901,0;.4981,-.8737,0;.5098,.866,0;;4.5328,-.9029,0;5.0414,-.0275,0;1.9836,-3.4889,0;1.653,4.1163,0;3.9363,-2.5306,0;5.9893,-4.2164,0;-1.4939,.8764,0;6.3865,1.092,0;.0159,1.7355,0;1.5058,-.8814,0;3.5212,-.8973,0;4.5383,.8534,0;-2.5184,-2.5801,0;8.2928,-2.2825,0;7.1551,1.7317,0;1.4918,-2.6182,0;1.1502,3.2519,0;4.8742,-2.8775,0;6.7568,-3.5753,0;-1,.007,0;6.1548,-.1169,0;7.5638,-.6298,0;-1.2839,-3.8921,0;.2206,-3.9074,0;-1.2592,-1.2919,0;3.2806,2.1646,0;4.4437,-1.3949,0;5.4233,-.3502,0;1.5482,-3.7348,0;2.419,-3.2431,0;2.2295,-3.9243,0;2.0852,3.8649,0;1.2208,4.3677,0;1.9044,4.5485,0;4.1098,-2.0617,0;3.7629,-2.9996,0;3.4674,-2.3572,0;5.6688,-3.8327,0;6.3098,-4.6001,0;5.6056,-4.5369,0;-1.9287,.6295,0;-1.0592,1.1234,0;-1.7409,1.3112,0;6.0667,1.4763,0;6.7063,.7076,0;-2.7643,-2.1448,0;8.6756,-1.9608,0;7.0703,2.2244,0;
Duplicates	ChEBI187743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187743.sdf