CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8035 (3591)

Formula C₂₁H₂₂O₇

MW 386.4

InChIKey YTLKDGZSNPIHNO-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 6

Unbranched_Chain 1

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 -248.28381

PM7_Total_Energy_ev -4943.13987

PM7_Electronic_Energy_ev -41060.03697

PM7_Dipole_Debye 5.44375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.361

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 455.21

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.361

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 3.276742887281495

OPENEYE_Name [1-[(8~{S},9~{R})-9-acetoxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] 3-methylbut-2-enoate

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

Canonical_SMILES CC(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C=C(C)C)(C)C)ccc1c2oc(=O)cc1

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

InChI_3D 1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,1,7,2,8,10,11,13,3,5,9,12,4,6,14,15,21,24,22,23,28,26,25,27/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;;s4;s14;s11;s11;s13;;;s15s19s20;d9;d12;d13;s6s9;s5s15;s12s21;s13s14;s1;s2;s7;s8;s10;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.7942,6.9372,0;4.5395,7.604,0;3.999,5.9584,0;.6704,3.601,0;2.814,2.4976,0;3.817,2.5999,0;4.3346,8.5828,0;5.4895,7.2919,0;-.3238,3.7087,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;4.9491,5.6464,0;1.2608,4.4081,0;.8679,1.5134,0;4.224,1.6775,0;3.2538,5.2916,0;1.0742,2.6861,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;3.3192,7.0932,0;2.8156,2.9976,0;4.293,2.7529,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;-.2699,4.2058,0;-.3777,3.2116,0;-.8209,3.7626,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;

Duplicates ChEBI8035

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.sdf

Formula	C₂₁H₂₂O₇
MW	386.4
InChIKey	YTLKDGZSNPIHNO-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	6
Unbranched_Chain	1
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	-248.28381
PM7_Total_Energy_ev	-4943.13987
PM7_Electronic_Energy_ev	-41060.03697
PM7_Dipole_Debye	5.44375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.361
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	455.21
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.361
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	3.276742887281495
OPENEYE_Name	[1-[(8~{S},9~{R})-9-acetoxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]-1-methyl-ethyl] 3-methylbut-2-enoate
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(C)OC(=O)C=C(C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C=C(C)C)(C)C)ccc1c2oc(=O)cc1
InChI	1/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3
InChI_3D	1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,1,7,2,8,10,11,13,3,5,9,12,4,6,14,15,21,24,22,23,28,26,25,27/E:(1,2)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;d10;s10;;s4;s14;s11;s11;s13;;;s15s19s20;d9;d12;d13;s6s9;s5s15;s12s21;s13s14;s1;s2;s7;s8;s10;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;3.7942,6.9372,0;4.5395,7.604,0;3.999,5.9584,0;.6704,3.601,0;2.814,2.4976,0;3.817,2.5999,0;4.3346,8.5828,0;5.4895,7.2919,0;-.3238,3.7087,0;4.4374,4.5176,0;2.4798,4.108,0;3.4586,4.3128,0;-.8675,1.5031,0;4.9491,5.6464,0;1.2608,4.4081,0;.8679,1.5134,0;4.224,1.6775,0;3.2538,5.2916,0;1.0742,2.6861,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;3.3192,7.0932,0;2.8156,2.9976,0;4.293,2.7529,0;3.8452,8.4803,0;4.824,8.6852,0;4.2322,9.0722,0;5.6455,7.767,0;5.3335,6.8169,0;5.9646,7.1359,0;-.2699,4.2058,0;-.3777,3.2116,0;-.8209,3.7626,0;4.5398,4.0282,0;4.335,5.007,0;4.9268,4.62,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;
Duplicates	ChEBI8035
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8035.sdf