CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4944_t0 (2070)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey OGHYZHNTIINXEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 0.6463

PSA 100.9

MR 88.0056

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.57851

PM7_Total_Energy_ev -4429.45123

PM7_Electronic_Energy_ev -38309.45751

PM7_Dipole_Debye 3.5417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.133

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 309.98

PM7_COSMO_Volue_cubic_ang 399.17

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 10.133

PM7_Energy_Gap_ev 9.382

PM7_Global_Hardness_ev 4.691

PM7_Global_Softness_ev 0.2131741632914091

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -1.17275

PM7_Electrophilicity_ev 3.156615220635259

OPENEYE_Name (1~{S},2~{R},5~{S},9~{S},10~{S},11~{R},12~{R},13~{R},16~{R})-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,8,15-trione

SMILES C1=C(C2CC(=O)C3(C4C(=O)OC(C4C)C(C3C2(C(C1=O)O)C)O)C)C

Canonical_SMILES O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C

InChI 1/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3

InChI_3D 1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1

AuxInfo 1/0/N:16,17,19,18,1,6,2,11,7,3,4,9,13,12,10,8,5,15,14,20,21,25,24,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2s6;s3;s5;;s9;s11;s10s12;s4s9s10;s7s8s10;s2;s11;s14;s15;d3;d4;d5;s5s12;s8;s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:;-.5166,-.8718,0;-.4996,.8826,0;-3.0381,-1.7267,0;-5.5156,-.4864,0;-2.0311,-1.7369,0;-1.5252,-.8632,0;-1.5157,.8935,0;-4.5608,-.861,0;-3.0331,.0147,0;-3.9483,-.0427,0;-4.5553,.8959,0;-3.5386,.8959,0;-3.5386,-.861,0;-2.0247,.0195,0;.3433,-2.396,0;-2.601,1.0741,0;-4.4131,-2.3768,0;-1.0247,.0133,0;.0087,1.7438,0;-3.5422,-2.5903,0;-6.3432,-1.0477,0;-5.5105,.5303,0;-1.1973,2.6143,0;-3.8409,2.6196,0;.5,-.005,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-2.0252,-.8607,0;-1.9845,1.0674,0;-4.6976,-.3801,0;-2.7821,-.4177,0;-3.5861,-.3874,0;-4.6462,1.3876,0;-3.0684,1.066,0;.7788,-2.1503,0;-.0922,-2.6416,0;.589,-2.8314,0;-2.9201,1.459,0;-2.2819,.6892,0;-2.216,1.3932,0;-3.9801,-2.6267,0;-4.8462,-2.1269,0;-4.663,-2.8099,0;-1.0216,.5133,0;-.5247,.0102,0;-1.0278,-.4867,0;-1.5776,2.9389,0;-3.4576,2.9406,0;

Duplicates ChEBI4944_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	OGHYZHNTIINXEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	0.6463
PSA	100.9
MR	88.0056
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.57851
PM7_Total_Energy_ev	-4429.45123
PM7_Electronic_Energy_ev	-38309.45751
PM7_Dipole_Debye	3.5417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.133
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	309.98
PM7_COSMO_Volue_cubic_ang	399.17
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	10.133
PM7_Energy_Gap_ev	9.382
PM7_Global_Hardness_ev	4.691
PM7_Global_Softness_ev	0.2131741632914091
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-1.17275
PM7_Electrophilicity_ev	3.156615220635259
OPENEYE_Name	(1~{S},2~{R},5~{S},9~{S},10~{S},11~{R},12~{R},13~{R},16~{R})-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-6-ene-3,8,15-trione
SMILES	C1=C(C2CC(=O)C3(C4C(=O)OC(C4C)C(C3C2(C(C1=O)O)C)O)C)C
Canonical_SMILES	O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C
InChI	1/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3
InChI_3D	1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1
AuxInfo	1/0/N:16,17,19,18,1,6,2,11,7,3,4,9,13,12,10,8,5,15,14,20,21,25,24,22,23/rA:49cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2s6;s3;s5;;s9;s11;s10s12;s4s9s10;s7s8s10;s2;s11;s14;s15;d3;d4;d5;s5s12;s8;s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:;-.5166,-.8718,0;-.4996,.8826,0;-3.0381,-1.7267,0;-5.5156,-.4864,0;-2.0311,-1.7369,0;-1.5252,-.8632,0;-1.5157,.8935,0;-4.5608,-.861,0;-3.0331,.0147,0;-3.9483,-.0427,0;-4.5553,.8959,0;-3.5386,.8959,0;-3.5386,-.861,0;-2.0247,.0195,0;.3433,-2.396,0;-2.601,1.0741,0;-4.4131,-2.3768,0;-1.0247,.0133,0;.0087,1.7438,0;-3.5422,-2.5903,0;-6.3432,-1.0477,0;-5.5105,.5303,0;-1.1973,2.6143,0;-3.8409,2.6196,0;.5,-.005,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-2.0252,-.8607,0;-1.9845,1.0674,0;-4.6976,-.3801,0;-2.7821,-.4177,0;-3.5861,-.3874,0;-4.6462,1.3876,0;-3.0684,1.066,0;.7788,-2.1503,0;-.0922,-2.6416,0;.589,-2.8314,0;-2.9201,1.459,0;-2.2819,.6892,0;-2.216,1.3932,0;-3.9801,-2.6267,0;-4.8462,-2.1269,0;-4.663,-2.8099,0;-1.0216,.5133,0;-.5247,.0102,0;-1.0278,-.4867,0;-1.5776,2.9389,0;-3.4576,2.9406,0;
Duplicates	ChEBI4944_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t0.sdf