CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28051_p0 (7995)

Formula C₃₆H₅₁NO₁₁

MW 673.8

InChIKey FVECELJHCSPHKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 48

Number_Rings 8

Number_Bonds 106

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.63

logP 1.2939

PSA 178.61

MR 175.724

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -489.31803

PM7_Total_Energy_ev -8546.1003

PM7_Electronic_Energy_ev -102893.6555

PM7_Dipole_Debye 4.8975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 570.79

PM7_COSMO_Volue_cubic_ang 774.1

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 2.6383945288937145

OPENEYE_Name [(1~{R},2~{S},4~{S},6~{S},9~{S},10~{R},11~{S},12~{S},14~{R},15~{S},18~{S},19~{S},22~{S},23~{S},25~{R})-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] 3,4-dimethoxybenzoate

SMILES c1cc(c(cc1C(=O)OC2CCC3(C4C2(OC35CC6(C7CN8CC(CCC8C(C7(C(CC6(C5CC4)O)O)O)(C)O)C)O)O)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C

InChI 1/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3

InChI_3D 1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1

AuxInfo 1/0/N:32,33,34,35,36,10,1,2,8,9,11,12,13,3,14,17,16,15,21,4,5,6,18,19,20,22,24,23,7,25,30,27,28,26,29,31,37,40,38,44,41,42,43,45,46,47,48,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;s10;;s12;;;;;s8;s9;s16;s10s17;s11;s12;s14;s13s18;s15s19s25;s14s19;s15s20s27;s20s24;s22s29;s18s23;s21;s25;s30;;;s16s17s22;d7;s26s31;s24;s27;s28;s29;s30;s31;s5s35;s6s36;s7s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s40;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.7555,-1.1492,0;4.1138,-.3822,0;4.2834,6.7239,0;3.5877,6.0056,0;4.4572,.557,0;5.4423,.7292,0;3.0191,1.6839,0;5.5829,1.7193,0;5.1062,3.8389,0;5.5276,5.5189,0;5.7406,-.977,0;4.4572,.557,0;4.4105,3.1206,0;5.2534,6.4806,0;3.862,5.0439,0;4.1138,-.3822,0;2.7448,2.6456,0;6.0839,-.0378,0;5.4423,.7292,0;3.989,1.4406,0;4.6847,2.1589,0;3.4405,3.3639,0;3.1663,4.3256,0;5.5347,2.5288,0;6.9941,6.661,0;7.069,.1344,0;2.1397,5.7429,0;-2.5995,1.4976,0;-.866,3.5104,0;4.8319,4.8006,0;1.7313,-1.0038,0;5.9218,1.6067,0;2.1582,3.4555,0;3.7148,2.4023,0;3.989,1.4406,0;4.1362,4.0823,0;2.2669,3.8885,0;6.6945,3.8392,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3221,-1.3986,0;4.9258,-1.6193,0;3.6812,-.1316,0;3.7919,-.7648,0;4.4875,7.1804,0;3.8693,7.0041,0;3.2944,6.4105,0;3.138,5.7871,0;4.4579,1.057,0;3.9649,.6445,0;5.8756,.9786,0;5.2719,1.1993,0;2.5217,1.6324,0;2.9835,1.1852,0;6.0678,1.5976,0;5.7546,2.1889,0;5.3995,3.434,0;5.5559,4.0575,0;5.8209,5.114,0;5.9773,5.7375,0;6.2253,-.8543,0;4.778,.1735,0;3.9255,3.2423,0;5.289,6.9793,0;4.2098,5.4031,0;3.7919,-.7648,0;2.2951,2.4271,0;7.0456,6.1637,0;6.9425,7.1583,0;7.4914,6.7125,0;6.9829,.627,0;7.1551,-.3581,0;7.5615,.2206,0;2.5447,6.0362,0;1.7348,5.4496,0;1.8464,6.1478,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6609,3.4039,0;3.2298,2.5239,0;3.504,1.5623,0;3.9991,4.5631,0;1.8527,4.1687,0;7.1845,3.7394,0;

Duplicates ChEBI28051_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.sdf

Formula	C₃₆H₅₁NO₁₁
MW	673.8
InChIKey	FVECELJHCSPHKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	48
Number_Rings	8
Number_Bonds	106
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.63
logP	1.2939
PSA	178.61
MR	175.724
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-489.31803
PM7_Total_Energy_ev	-8546.1003
PM7_Electronic_Energy_ev	-102893.6555
PM7_Dipole_Debye	4.8975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	570.79
PM7_COSMO_Volue_cubic_ang	774.1
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	2.6383945288937145
OPENEYE_Name	[(1~{R},2~{S},4~{S},6~{S},9~{S},10~{R},11~{S},12~{S},14~{R},15~{S},18~{S},19~{S},22~{S},23~{S},25~{R})-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2CCC3(C4C2(OC35CC6(C7CN8CC(CCC8C(C7(C(CC6(C5CC4)O)O)O)(C)O)C)O)O)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C
InChI	1/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3
InChI_3D	1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1
AuxInfo	1/0/N:32,33,34,35,36,10,1,2,8,9,11,12,13,3,14,17,16,15,21,4,5,6,18,19,20,22,24,23,7,25,30,27,28,26,29,31,37,40,38,44,41,42,43,45,46,47,48,39/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;s10;;s12;;;;;s8;s9;s16;s10s17;s11;s12;s14;s13s18;s15s19s25;s14s19;s15s20s27;s20s24;s22s29;s18s23;s21;s25;s30;;;s16s17s22;d7;s26s31;s24;s27;s28;s29;s30;s31;s5s35;s6s36;s7s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s40;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;4.7555,-1.1492,0;4.1138,-.3822,0;4.2834,6.7239,0;3.5877,6.0056,0;4.4572,.557,0;5.4423,.7292,0;3.0191,1.6839,0;5.5829,1.7193,0;5.1062,3.8389,0;5.5276,5.5189,0;5.7406,-.977,0;4.4572,.557,0;4.4105,3.1206,0;5.2534,6.4806,0;3.862,5.0439,0;4.1138,-.3822,0;2.7448,2.6456,0;6.0839,-.0378,0;5.4423,.7292,0;3.989,1.4406,0;4.6847,2.1589,0;3.4405,3.3639,0;3.1663,4.3256,0;5.5347,2.5288,0;6.9941,6.661,0;7.069,.1344,0;2.1397,5.7429,0;-2.5995,1.4976,0;-.866,3.5104,0;4.8319,4.8006,0;1.7313,-1.0038,0;5.9218,1.6067,0;2.1582,3.4555,0;3.7148,2.4023,0;3.989,1.4406,0;4.1362,4.0823,0;2.2669,3.8885,0;6.6945,3.8392,0;-1.735,2.0001,0;0,3.0104,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3221,-1.3986,0;4.9258,-1.6193,0;3.6812,-.1316,0;3.7919,-.7648,0;4.4875,7.1804,0;3.8693,7.0041,0;3.2944,6.4105,0;3.138,5.7871,0;4.4579,1.057,0;3.9649,.6445,0;5.8756,.9786,0;5.2719,1.1993,0;2.5217,1.6324,0;2.9835,1.1852,0;6.0678,1.5976,0;5.7546,2.1889,0;5.3995,3.434,0;5.5559,4.0575,0;5.8209,5.114,0;5.9773,5.7375,0;6.2253,-.8543,0;4.778,.1735,0;3.9255,3.2423,0;5.289,6.9793,0;4.2098,5.4031,0;3.7919,-.7648,0;2.2951,2.4271,0;7.0456,6.1637,0;6.9425,7.1583,0;7.4914,6.7125,0;6.9829,.627,0;7.1551,-.3581,0;7.5615,.2206,0;2.5447,6.0362,0;1.7348,5.4496,0;1.8464,6.1478,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6609,3.4039,0;3.2298,2.5239,0;3.504,1.5623,0;3.9991,4.5631,0;1.8527,4.1687,0;7.1845,3.7394,0;
Duplicates	ChEBI28051_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28051_p0.sdf