CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50295 (14375)

Formula C₂₂H₃₄O₅

MW 378.51

InChIKey ZKZMDXUDDJYAIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.4342

PSA 72.83

MR 104.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.33761

PM7_Total_Energy_ev -4638.33551

PM7_Electronic_Energy_ev -45033.08207

PM7_Dipole_Debye 2.74453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev 0.721

PM7_COSMO_Area_square_ang 364.09

PM7_COSMO_Volue_cubic_ang 482.45

PM7_Electron_Affinity_ev -0.721

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 1.9584145437262357

OPENEYE_Name [(3~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},10~{a}~{S},10~{b}~{R})-6-hydroxy-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(CCCC(C3C(C2OC(=O)C)O)(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)CCCC1(C)C)O

InChI 1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3

InChI_3D 1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1

AuxInfo 1/0/N:2,17,20,21,18,19,22,3,6,8,7,5,4,1,11,9,10,12,15,13,14,16,24,23,26,27,25/E:(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;s6;s1;;s10;s11;s3s5;s7s9s10;s8s10;s9s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s11;s4s12;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:-3.5356,-.8539,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-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;-5.8026,.676,0;-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;-2.3111,3.4844,0;-3.9594,2.1068,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-2.7801,.4452,0;-1.2628,.4457,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.8946,3.9072,0;-5.2403,2.9689,0;-5.5366,3.6109,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-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;-1.9271,3.8047,0;

Duplicates ChEBI50295

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.sdf

Formula	C₂₂H₃₄O₅
MW	378.51
InChIKey	ZKZMDXUDDJYAIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.4342
PSA	72.83
MR	104.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.33761
PM7_Total_Energy_ev	-4638.33551
PM7_Electronic_Energy_ev	-45033.08207
PM7_Dipole_Debye	2.74453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	0.721
PM7_COSMO_Area_square_ang	364.09
PM7_COSMO_Volue_cubic_ang	482.45
PM7_Electron_Affinity_ev	-0.721
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	1.9584145437262357
OPENEYE_Name	[(3~{R},4~{a}~{S},5~{S},6~{S},6~{a}~{S},10~{a}~{S},10~{b}~{R})-6-hydroxy-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(CCCC(C3C(C2OC(=O)C)O)(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)CCCC1(C)C)O
InChI	1/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3
InChI_3D	1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1
AuxInfo	1/0/N:2,17,20,21,18,19,22,3,6,8,7,5,4,1,11,9,10,12,15,13,14,16,24,23,26,27,25/E:(3,4)/rA:61cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1;;s6;s6;s1;;s10;s11;s3s5;s7s9s10;s8s10;s9s12;s4;s13;s14;s15;s15;s16;d1;d4;s13s16;s11;s4s12;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;/rC:-3.5356,-.8539,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;-4.1291,3.0923,0;-4.5433,-.8462,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-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;-5.8026,.676,0;-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;-2.3111,3.4844,0;-3.9594,2.1068,0;-7.7118,-1.0595,0;-7.4103,-.2477,0;-6.3056,-1.5817,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-2.7801,.4452,0;-1.2628,.4457,0;-1.5419,1.9286,0;-2.9331,2.2532,0;-4.8946,3.9072,0;-5.2403,2.9689,0;-5.5366,3.6109,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-3.3376,-1.2533,0;-2.4749,-1.7591,0;-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;-1.9271,3.8047,0;
Duplicates	ChEBI50295
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50295.sdf