CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50296 (14376)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey SUZLHDUTVMZSEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.405

PSA 93.06

MR 105.502

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.00136

PM7_Total_Energy_ev -4933.65681

PM7_Electronic_Energy_ev -48362.31657

PM7_Dipole_Debye 1.70747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev 0.794

PM7_COSMO_Area_square_ang 367.38

PM7_COSMO_Volue_cubic_ang 494.33

PM7_Electron_Affinity_ev -0.794

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 10.508

PM7_Global_Hardness_ev 5.254

PM7_Global_Softness_ev 0.1903311762466692

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.3135

PM7_Electrophilicity_ev 1.8929958127141226

OPENEYE_Name [(3~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{S},10~{b}~{R})-6,10-dihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-2,5,6,6~{a},8,9,10,10~{b}-octahydrobenzo[f]chromen-5-yl] acetate

SMILES C1(=O)CC(OC2(C1C3(C(C(C2OC(=O)C)O)C(CCC3O)(C)C)C)C)(C=C)C

Canonical_SMILES C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O

InChI 1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3

InChI_3D 1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:2,17,20,21,18,19,22,3,6,7,5,4,1,10,11,8,9,12,15,13,14,16,24,23,26,27,28,25/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;s1;;s6;s9;s11;s3s5;s8s9s10;s7s9;s8s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s10;s11;s4s12;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-3.0336,.0142,0;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-5.0675,3.438,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.8067,2.6044,0;1.1428,1.4754,0;-4.0364,.0248,0;-3.0392,-1.722,0;-3.3605,3.732,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-3.9594,2.1068,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-2.7801,.4452,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.8946,3.9072,0;-5.5366,3.6109,0;-5.2403,2.9689,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.0703,-1.4738,0;-2.4749,-1.7591,0;-3.3376,-1.2533,0;-3.1592,-1.9375,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;

Duplicates ChEBI50296

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	SUZLHDUTVMZSEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.405
PSA	93.06
MR	105.502
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.00136
PM7_Total_Energy_ev	-4933.65681
PM7_Electronic_Energy_ev	-48362.31657
PM7_Dipole_Debye	1.70747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	0.794
PM7_COSMO_Area_square_ang	367.38
PM7_COSMO_Volue_cubic_ang	494.33
PM7_Electron_Affinity_ev	-0.794
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	10.508
PM7_Global_Hardness_ev	5.254
PM7_Global_Softness_ev	0.1903311762466692
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.3135
PM7_Electrophilicity_ev	1.8929958127141226
OPENEYE_Name	[(3~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},10~{S},10~{a}~{S},10~{b}~{R})-6,10-dihydroxy-3,4~{a},7,7,10~{a}-pentamethyl-1-oxo-3-vinyl-2,5,6,6~{a},8,9,10,10~{b}-octahydrobenzo[f]chromen-5-yl] acetate
SMILES	C1(=O)CC(OC2(C1C3(C(C(C2OC(=O)C)O)C(CCC3O)(C)C)C)C)(C=C)C
Canonical_SMILES	C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O
InChI	1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3
InChI_3D	1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:2,17,20,21,18,19,22,3,6,7,5,4,1,10,11,8,9,12,15,13,14,16,24,23,26,27,28,25/E:(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;s1;;s6;s9;s11;s3s5;s8s9s10;s7s9;s8s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s10;s11;s4s12;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-3.5356,-.8539,0;-5.6216,1.6595,0;-5.8026,.676,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;;-3.0336,.0142,0;-1.5126,.8788,0;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0211,1.761,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-3.5316,.888,0;-5.0675,3.438,0;-6.3892,-1.0887,0;-2.9063,-1.5062,0;-.8067,2.6044,0;1.1428,1.4754,0;-4.0364,.0248,0;-3.0392,-1.722,0;-3.3605,3.732,0;-4.5316,.8935,0;-1.2243,-2.5946,0;-2.3111,3.4844,0;-3.9594,2.1068,0;-6.0023,1.9837,0;-5.1505,1.827,0;-6.2737,.5085,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;.3843,.3198,0;.3819,-.3227,0;-2.7801,.4452,0;-1.2628,.4457,0;-1.9907,-1.0391,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.8946,3.9072,0;-5.5366,3.6109,0;-5.2403,2.9689,0;-6.7081,-.7036,0;-6.7743,-1.4076,0;-6.0703,-1.4738,0;-2.4749,-1.7591,0;-3.3376,-1.2533,0;-3.1592,-1.9375,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-3.6048,-.2276,0;-4.468,.2772,0;-4.2888,-.4069,0;-1.6088,-2.9142,0;-1.9271,3.8047,0;
Duplicates	ChEBI50296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50296.sdf