CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3581 (1390)

Formula C₂₀H₂₂O₇

MW 374.39

InChIKey TXOMRNMZLZXJQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.7439

PSA 98.5

MR 89.5438

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.8058

PM7_Total_Energy_ev -4818.24257

PM7_Electronic_Energy_ev -41187.38115

PM7_Dipole_Debye 3.86385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.023

PM7_COSMO_Area_square_ang 328.04

PM7_COSMO_Volue_cubic_ang 416.76

PM7_Electron_Affinity_ev 0.023

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 9.78

PM7_Global_Hardness_ev 4.89

PM7_Global_Softness_ev 0.20449897750511248

PM7_Chemical_Potential_ev -4.913

PM7_Electronigativity_ev 4.913

PM7_Back_Donation_Energy_ev -1.2225

PM7_Electrophilicity_ev 2.46805408997955

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R},8~{R},11~{R},12~{S},13~{S},15~{S})-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0^{2,11}.0^{3,8}.0^{13,15}]heptadecane-7,17-dione

SMILES c1cocc1C2CC3(C(C(=O)O2)CCC4(C3C5C6C(C4(C(=O)O5)O)O6)C)C

Canonical_SMILES O=C1O[C@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1

InChI 1/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3

InChI_3D 1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1

AuxInfo 1/0/N:20,19,7,1,8,2,9,3,4,11,10,13,14,12,15,5,6,18,17,16,21,22,27,23,24,26,25/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;;s4s9;s5s7;;s12;s13;s14;s6s15;s8s12s16;s9s11s12;s17;s18;d5;d6;s2s3;s5s10;s6s13;s14s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.1585,-2.6521,0;.2486,-7.1539,0;2.7619,-2.4292,0;1.9522,-3.016,0;2.1751,-1.6195,0;1.5883,-.8097,0;3.5717,-1.8424,0;.3327,-4.1896,0;-.477,-4.7764,0;-1.2867,-5.3632,0;-.8494,-6.2625,0;-.7461,-7.2572,0;1.1425,-3.6028,0;2.9848,-1.0326,0;.1156,-2.1858,0;4.4019,-.0057,0;3.7506,-3.5651,0;.8354,-7.9636,0;.5008,1.5426,0;5.1531,-2.5488,0;.6564,-6.2408,0;-1.8469,-6.1916,0;-1.7407,-7.3605,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.0553,-2.834,0;2.4685,-2.0243,0;1.6588,-2.6111,0;2.2456,-3.4208,0;2.4685,-2.0243,0;1.7703,-1.9129,0;1.9932,-.5163,0;3.9765,-1.549,0;.6262,-4.5945,0;-.7704,-4.3715,0;-1.646,-5.0155,0;-.3686,-6.1253,0;.5204,-1.8924,0;-.2893,-2.4792,0;-.1778,-1.7809,0;4.6953,-.4106,0;4.1085,.3991,0;4.8067,.2877,0;-1.9447,-7.817,0;

Duplicates ChEBI3581;ChEBI7894

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.sdf

Formula	C₂₀H₂₂O₇
MW	374.39
InChIKey	TXOMRNMZLZXJQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.7439
PSA	98.5
MR	89.5438
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.8058
PM7_Total_Energy_ev	-4818.24257
PM7_Electronic_Energy_ev	-41187.38115
PM7_Dipole_Debye	3.86385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.023
PM7_COSMO_Area_square_ang	328.04
PM7_COSMO_Volue_cubic_ang	416.76
PM7_Electron_Affinity_ev	0.023
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	9.78
PM7_Global_Hardness_ev	4.89
PM7_Global_Softness_ev	0.20449897750511248
PM7_Chemical_Potential_ev	-4.913
PM7_Electronigativity_ev	4.913
PM7_Back_Donation_Energy_ev	-1.2225
PM7_Electrophilicity_ev	2.46805408997955
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R},8~{R},11~{R},12~{S},13~{S},15~{S})-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0^{2,11}.0^{3,8}.0^{13,15}]heptadecane-7,17-dione
SMILES	c1cocc1C2CC3(C(C(=O)O2)CCC4(C3C5C6C(C4(C(=O)O5)O)O6)C)C
Canonical_SMILES	O=C1O[C@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1
InChI	1/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3
InChI_3D	1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1
AuxInfo	1/0/N:20,19,7,1,8,2,9,3,4,11,10,13,14,12,15,5,6,18,17,16,21,22,27,23,24,26,25/rA:49cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;s7;;s4s9;s5s7;;s12;s13;s14;s6s15;s8s12s16;s9s11s12;s17;s18;d5;d6;s2s3;s5s10;s6s13;s14s15;s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.1585,-2.6521,0;.2486,-7.1539,0;2.7619,-2.4292,0;1.9522,-3.016,0;2.1751,-1.6195,0;1.5883,-.8097,0;3.5717,-1.8424,0;.3327,-4.1896,0;-.477,-4.7764,0;-1.2867,-5.3632,0;-.8494,-6.2625,0;-.7461,-7.2572,0;1.1425,-3.6028,0;2.9848,-1.0326,0;.1156,-2.1858,0;4.4019,-.0057,0;3.7506,-3.5651,0;.8354,-7.9636,0;.5008,1.5426,0;5.1531,-2.5488,0;.6564,-6.2408,0;-1.8469,-6.1916,0;-1.7407,-7.3605,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.0553,-2.834,0;2.4685,-2.0243,0;1.6588,-2.6111,0;2.2456,-3.4208,0;2.4685,-2.0243,0;1.7703,-1.9129,0;1.9932,-.5163,0;3.9765,-1.549,0;.6262,-4.5945,0;-.7704,-4.3715,0;-1.646,-5.0155,0;-.3686,-6.1253,0;.5204,-1.8924,0;-.2893,-2.4792,0;-.1778,-1.7809,0;4.6953,-.4106,0;4.1085,.3991,0;4.8067,.2877,0;-1.9447,-7.817,0;
Duplicates	ChEBI3581;ChEBI7894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3581.sdf