CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182767 (97744)

Formula C₃₀H₄₆O₅

MW 486.69

InChIKey QSMBCFYTBUXTGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 5.1288

PSA 68.15

MR 135.965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.92495

PM7_Total_Energy_ev -5783.19875

PM7_Electronic_Energy_ev -65054.7

PM7_Dipole_Debye 5.4675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev 1.54

PM7_COSMO_Area_square_ang 446.07

PM7_COSMO_Volue_cubic_ang 614.59

PM7_Electron_Affinity_ev -1.54

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 10.168

PM7_Global_Hardness_ev 5.084

PM7_Global_Softness_ev 0.1966955153422502

PM7_Chemical_Potential_ev -3.544

PM7_Electronigativity_ev 3.544

PM7_Back_Donation_Energy_ev -1.271

PM7_Electrophilicity_ev 1.2352415420928402

OPENEYE_Name (1~{S},2~{R},3~{R},7~{S},9~{S},12~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.1^{9,12}.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}]pentacos-4(14)-en-2-ol

SMILES C12=C(CCC3C4(C1)CCC(C3(C)C)O4)C5(C(C67C(C5(CC2)C)C(CC(O6)C(O7)C(C)(C)O)C)O)C

Canonical_SMILES C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)O[C@@H]2C(O)(C)C

InChI 1/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3

InChI_3D 1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1

AuxInfo 1/0/N:23,26,27,28,29,25,24,5,7,3,8,6,9,10,4,13,1,2,15,11,14,12,17,16,21,30,19,18,20,22,34,35,32,31,33/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s3;s5;;s8;;s7;;s10s12;s8;s10;;s15;s2s16;s6s12s18;s4s9s11;s11s14;s12s16;s13;s18;s19;s21;s21;;;s17s28s29;s14s20;s15s22;s17s22;s16;s30;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:;-.6235,.7818,0;-.3653,-.9309,0;1,0,0;-.401,1.7568,0;-1.3542,-1.0799,0;.5,2.1906,0;2.4095,-1.0572,0;2.0165,-.1377,0;-3.93,-1.2821,0;1.401,1.7568,0;-2.9759,-.2383,0;-2.931,-1.2373,0;2.8026,-1.9768,0;-3.8851,-2.2811,0;-2.3847,1.2679,0;-4.8833,-2.2213,0;-1.6123,.6328,0;-1.9777,-.2981,0;1.6235,.7818,0;1.847,-2.2715,0;-3.2275,.7296,0;-2.8525,-2.9855,0;-.9888,-.149,0;-2.9198,1.1767,0;.851,-2.3611,0;1.6537,-1.2904,0;-6.8363,-2.7197,0;-7.5342,-1.4897,0;-6.5703,-1.7558,0;3.3782,-2.7945,0;-3.6335,-3.249,0;-5.2487,-3.1522,0;-3.4758,2.6361,0;-6.3042,-.7918,0;.1247,-1.0299,0;-.3778,-1.4307,0;1.4505,-.2169,0;.8887,-.4875,0;-.901,1.7568,0;-.5122,2.2442,0;-1.1949,-1.5539,0;-1.7933,-1.319,0;.1883,2.5816,0;.8117,2.5816,0;2.8693,-.8607,0;1.9498,-1.2537,0;1.5567,-.3342,0;2.4763,.0588,0;-3.9524,-.7826,0;-4.4295,-1.3046,0;1.8302,2.0132,0;-3.4703,-.3128,0;-2.4315,-1.2148,0;3.2393,-1.7333,0;-3.3907,-2.2066,0;-2.0285,1.6188,0;-4.8014,-1.7281,0;-2.353,-2.9631,0;-3.352,-3.0079,0;-2.8301,-3.485,0;-.5979,.1627,0;-1.3797,-.4608,0;-.6771,-.54,0;-2.4984,1.4459,0;-3.3411,.9075,0;-3.1889,1.598,0;.8958,-2.8591,0;.8062,-1.8632,0;.353,-2.406,0;1.1632,-1.387,0;2.1443,-1.1937,0;1.5571,-.7998,0;-6.3543,-2.8527,0;-7.3183,-2.5867,0;-6.9693,-3.2017,0;-7.6673,-1.9717,0;-7.4012,-1.0077,0;-8.0162,-1.3567,0;-3.2932,3.1015,0;-6.6551,-.4356,0;

Duplicates ChEBI182767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.sdf

Formula	C₃₀H₄₆O₅
MW	486.69
InChIKey	QSMBCFYTBUXTGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	5.1288
PSA	68.15
MR	135.965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.92495
PM7_Total_Energy_ev	-5783.19875
PM7_Electronic_Energy_ev	-65054.7
PM7_Dipole_Debye	5.4675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	1.54
PM7_COSMO_Area_square_ang	446.07
PM7_COSMO_Volue_cubic_ang	614.59
PM7_Electron_Affinity_ev	-1.54
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	10.168
PM7_Global_Hardness_ev	5.084
PM7_Global_Softness_ev	0.1966955153422502
PM7_Chemical_Potential_ev	-3.544
PM7_Electronigativity_ev	3.544
PM7_Back_Donation_Energy_ev	-1.271
PM7_Electrophilicity_ev	1.2352415420928402
OPENEYE_Name	(1~{S},2~{R},3~{R},7~{S},9~{S},12~{S},17~{R},18~{R},19~{R},21~{R},22~{S})-22-(1-hydroxy-1-methyl-ethyl)-3,8,8,17,19-pentamethyl-23,24,25-trioxaheptacyclo[19.2.1.1^{9,12}.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}]pentacos-4(14)-en-2-ol
SMILES	C12=C(CCC3C4(C1)CCC(C3(C)C)O4)C5(C(C67C(C5(CC2)C)C(CC(O6)C(O7)C(C)(C)O)C)O)C
Canonical_SMILES	C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)O[C@@H]2C(O)(C)C
InChI	1/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3
InChI_3D	1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1
AuxInfo	1/0/N:23,26,27,28,29,25,24,5,7,3,8,6,9,10,4,13,1,2,15,11,14,12,17,16,21,30,19,18,20,22,34,35,32,31,33/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s1;s2;s3;s5;;s8;;s7;;s10s12;s8;s10;;s15;s2s16;s6s12s18;s4s9s11;s11s14;s12s16;s13;s18;s19;s21;s21;;;s17s28s29;s14s20;s15s22;s17s22;s16;s30;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:;-.6235,.7818,0;-.3653,-.9309,0;1,0,0;-.401,1.7568,0;-1.3542,-1.0799,0;.5,2.1906,0;2.4095,-1.0572,0;2.0165,-.1377,0;-3.93,-1.2821,0;1.401,1.7568,0;-2.9759,-.2383,0;-2.931,-1.2373,0;2.8026,-1.9768,0;-3.8851,-2.2811,0;-2.3847,1.2679,0;-4.8833,-2.2213,0;-1.6123,.6328,0;-1.9777,-.2981,0;1.6235,.7818,0;1.847,-2.2715,0;-3.2275,.7296,0;-2.8525,-2.9855,0;-.9888,-.149,0;-2.9198,1.1767,0;.851,-2.3611,0;1.6537,-1.2904,0;-6.8363,-2.7197,0;-7.5342,-1.4897,0;-6.5703,-1.7558,0;3.3782,-2.7945,0;-3.6335,-3.249,0;-5.2487,-3.1522,0;-3.4758,2.6361,0;-6.3042,-.7918,0;.1247,-1.0299,0;-.3778,-1.4307,0;1.4505,-.2169,0;.8887,-.4875,0;-.901,1.7568,0;-.5122,2.2442,0;-1.1949,-1.5539,0;-1.7933,-1.319,0;.1883,2.5816,0;.8117,2.5816,0;2.8693,-.8607,0;1.9498,-1.2537,0;1.5567,-.3342,0;2.4763,.0588,0;-3.9524,-.7826,0;-4.4295,-1.3046,0;1.8302,2.0132,0;-3.4703,-.3128,0;-2.4315,-1.2148,0;3.2393,-1.7333,0;-3.3907,-2.2066,0;-2.0285,1.6188,0;-4.8014,-1.7281,0;-2.353,-2.9631,0;-3.352,-3.0079,0;-2.8301,-3.485,0;-.5979,.1627,0;-1.3797,-.4608,0;-.6771,-.54,0;-2.4984,1.4459,0;-3.3411,.9075,0;-3.1889,1.598,0;.8958,-2.8591,0;.8062,-1.8632,0;.353,-2.406,0;1.1632,-1.387,0;2.1443,-1.1937,0;1.5571,-.7998,0;-6.3543,-2.8527,0;-7.3183,-2.5867,0;-6.9693,-3.2017,0;-7.6673,-1.9717,0;-7.4012,-1.0077,0;-8.0162,-1.3567,0;-3.2932,3.1015,0;-6.6551,-.4356,0;
Duplicates	ChEBI182767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182767.sdf