CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4944_t1 (2071)

Formula C₁₉H₂₄O₆

MW 348.39

InChIKey YDQJABBOEPTJBN-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 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.9344

PSA 97.74

MR 87.5178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.88272

PM7_Total_Energy_ev -4429.59212

PM7_Electronic_Energy_ev -38220.01607

PM7_Dipole_Debye 4.88609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 312.91

PM7_COSMO_Volue_cubic_ang 402.42

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 2.87950927906728

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

SMILES C1C(C2CC(=O)C3(C4C(=O)OC(C4C)C(C3C2(C(=O)C1=O)C)O)C)C

Canonical_SMILES C[C@@H]1CC(=O)C(=O)[C@]2([C@H]1CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C

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/h7-9,12-15,22H,5-6H2,1-4H3

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/h7-9,12-15,22H,5-6H2,1-4H3/t7-,8-,9+,12-,13+,14-,15-,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:s1;s1;;;s4;s2s6;s3;s5;;s9;s11;s10s12;s4s9s10;s7s8s10;s2;s11;s14;s15;d3;d4;d5;s5s12;d8;s13;s1;s1;s2;s6;s6;s7;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;-.6996,-1.8549,0;-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;-2.0094,1.7631,0;-3.8409,2.6196,0;.386,.3178,0;.3797,-.3254,0;-.0486,-1.0477,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-2.0252,-.8607,0;-4.6976,-.3801,0;-2.7821,-.4177,0;-3.5861,-.3874,0;-4.6462,1.3876,0;-3.0684,1.066,0;-.208,-1.9464,0;-1.1911,-1.7634,0;-.791,-2.3465,0;-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;-3.4576,2.9406,0;

Duplicates ChEBI4944_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.sdf

Formula	C₁₉H₂₄O₆
MW	348.39
InChIKey	YDQJABBOEPTJBN-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	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.9344
PSA	97.74
MR	87.5178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.88272
PM7_Total_Energy_ev	-4429.59212
PM7_Electronic_Energy_ev	-38220.01607
PM7_Dipole_Debye	4.88609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	312.91
PM7_COSMO_Volue_cubic_ang	402.42
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	2.87950927906728
OPENEYE_Name	(1~{S},2~{R},5~{S},6~{R},10~{S},11~{S},12~{R},13~{R},16~{R})-12-hydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,8,9,15-tetrone
SMILES	C1C(C2CC(=O)C3(C4C(=O)OC(C4C)C(C3C2(C(=O)C1=O)C)O)C)C
Canonical_SMILES	C[C@@H]1CC(=O)C(=O)[C@]2([C@H]1CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C
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/h7-9,12-15,22H,5-6H2,1-4H3
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/h7-9,12-15,22H,5-6H2,1-4H3/t7-,8-,9+,12-,13+,14-,15-,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:s1;s1;;;s4;s2s6;s3;s5;;s9;s11;s10s12;s4s9s10;s7s8s10;s2;s11;s14;s15;d3;d4;d5;s5s12;d8;s13;s1;s1;s2;s6;s6;s7;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;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;-.6996,-1.8549,0;-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;-2.0094,1.7631,0;-3.8409,2.6196,0;.386,.3178,0;.3797,-.3254,0;-.0486,-1.0477,0;-1.562,-1.9099,0;-2.1215,-2.2287,0;-2.0252,-.8607,0;-4.6976,-.3801,0;-2.7821,-.4177,0;-3.5861,-.3874,0;-4.6462,1.3876,0;-3.0684,1.066,0;-.208,-1.9464,0;-1.1911,-1.7634,0;-.791,-2.3465,0;-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;-3.4576,2.9406,0;
Duplicates	ChEBI4944_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4944_t1.sdf