CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8632 (3879)

Formula C₂₁H₂₂O₇

MW 386.4

InChIKey LYUZYPKZQDYMEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.4462

PSA 92.04

MR 102.032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.96789

PM7_Total_Energy_ev -4943.34969

PM7_Electronic_Energy_ev -42567.53742

PM7_Dipole_Debye 5.75789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -0.962

PM7_COSMO_Area_square_ang 366.18

PM7_COSMO_Volue_cubic_ang 458.39

PM7_Electron_Affinity_ev 0.962

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 3.1484992771084337

OPENEYE_Name [(9~{R},10~{R})-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (~{Z})-2-methylbut-2-enoate

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OC(=O)C)OC(=O)C(=CC)C

Canonical_SMILES C/C=C(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)/C

InChI 1/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3

InChI_3D 1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,10,1,7,2,8,11,13,3,5,9,4,6,14,15,12,16,24,22,23,28,25,27,26/E:(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;w10;s11;;s4;s14;s15;s10;s11;s13;s16;s16;d9;d12;d13;s6s9;s5s16;s12s14;s13s15;s1;s2;s7;s8;s10;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;4.0285,-3.8541,0;3.0904,-3.5077,0;2.9213,-2.5221,0;6.3451,-2.4929,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.1976,-4.8397,0;2.3214,-4.147,0;7.2835,-2.8384,0;6.3865,1.092,0;5.8053,-.6729,0;-.0076,-1.7364,0;1.9832,-2.1758,0;5.5767,-3.1329,0;1.5058,-.8814,0;4.5383,.8534,0;3.6903,-1.8829,0;6.1751,-1.5075,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;4.413,-3.5345,0;3.0507,-1.0666,0;4.4437,-1.3949,0;3.7048,-4.9242,0;4.6904,-4.7551,0;4.2822,-5.3325,0;2.0018,-3.7625,0;2.641,-4.5315,0;1.9369,-4.4666,0;7.1108,-3.3076,0;7.4563,-2.3691,0;7.7527,-3.0111,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;

Duplicates ChEBI8632;ChEBI113551

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.sdf

Formula	C₂₁H₂₂O₇
MW	386.4
InChIKey	LYUZYPKZQDYMEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.4462
PSA	92.04
MR	102.032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.96789
PM7_Total_Energy_ev	-4943.34969
PM7_Electronic_Energy_ev	-42567.53742
PM7_Dipole_Debye	5.75789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-0.962
PM7_COSMO_Area_square_ang	366.18
PM7_COSMO_Volue_cubic_ang	458.39
PM7_Electron_Affinity_ev	0.962
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	3.1484992771084337
OPENEYE_Name	[(9~{R},10~{R})-9-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (~{Z})-2-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(C(O2)(C)C)OC(=O)C)OC(=O)C(=CC)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)/C
InChI	1/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3
InChI_3D	1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,10,1,7,2,8,11,13,3,5,9,4,6,14,15,12,16,24,22,23,28,25,27,26/E:(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;w10;s11;;s4;s14;s15;s10;s11;s13;s16;s16;d9;d12;d13;s6s9;s5s16;s12s14;s13s15;s1;s2;s7;s8;s10;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:2.0203,1.7335,0;3.0288,1.7326,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;.5098,.866,0;;.4981,-.8737,0;4.0285,-3.8541,0;3.0904,-3.5077,0;2.9213,-2.5221,0;6.3451,-2.4929,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;4.1976,-4.8397,0;2.3214,-4.147,0;7.2835,-2.8384,0;6.3865,1.092,0;5.8053,-.6729,0;-.0076,-1.7364,0;1.9832,-2.1758,0;5.5767,-3.1329,0;1.5058,-.8814,0;4.5383,.8534,0;3.6903,-1.8829,0;6.1751,-1.5075,0;1.7717,2.1673,0;3.2806,2.1646,0;.2628,1.3007,0;-.5,.0035,0;4.413,-3.5345,0;3.0507,-1.0666,0;4.4437,-1.3949,0;3.7048,-4.9242,0;4.6904,-4.7551,0;4.2822,-5.3325,0;2.0018,-3.7625,0;2.641,-4.5315,0;1.9369,-4.4666,0;7.1108,-3.3076,0;7.4563,-2.3691,0;7.7527,-3.0111,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;
Duplicates	ChEBI8632;ChEBI113551
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8632.sdf