CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3097_s0_p0 (1024)

Formula C₃₆H₅₁NO₁₁

MW 673.8

InChIKey CYIFGHJXUWZGSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 105

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 12

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.1

logP 2.6616

PSA 131.45

MR 176.157

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.93569

PM7_Total_Energy_ev -8535.42339

PM7_Electronic_Energy_ev -112066.49521

PM7_Dipole_Debye 5.19572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 532.25

PM7_COSMO_Volue_cubic_ang 807.54

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.1387577707625063

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{R},5~{R},6~{S},8~{R},9~{S},10~{S},11~{R},13~{R},16~{S},17~{S},18~{R})-8-acetoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl] 3,4-dimethoxybenzoate

SMILES c1cc(c(cc1C(=O)OC2C3C4CC2(C(CC3(C5C6C47C(C5OC)C(CCC7OC)(CN6CC)COC)OC(=O)C)OC)O)OC)OC

Canonical_SMILES COC[C@@]12CC[C@@H]([C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC

InChI 1/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3

InChI_3D 1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27-,28+,29+,30+,31-,33-,34-,35-,36-/m1/s1

AuxInfo 1/0/N:28,27,34,29,30,31,32,33,36,1,2,9,10,3,11,12,13,35,8,4,14,5,6,19,20,15,16,22,17,18,21,7,24,25,26,23,37,39,38,40,48,41,42,45,46,47,43,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;;;;s11;s14;;;s16;s9;s12;s15;s16s17;s14s17s18s19;s10s13s17;s11s20s21;s12s15s16;s8;;;;;;;;s24;s28;s13s18s36;d7;d8;s25;s5s29;s6s30;s7s21;s8s26;s19s31;s20s32;s22s33;s34s35;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;4.5842,.9647,0;2.8982,-3.5253,0;3.8497,-3.2177,0;6.1652,.0488,0;3.5896,.8616,0;5.0106,-1.9322,0;6.3717,-.9296,0;5.505,-1.4284,0;2.1868,-.1545,0;3.3169,-1.5696,0;1.7788,-1.0674,0;2.1561,-2.8551,0;4.5842,.9647,0;4.7628,-.7582,0;3.3183,-.5696,0;2.3654,-1.8773,0;4.0591,-2.2398,0;5.1709,.1548,0;3.1815,-.0514,0;3.9976,1.7745,0;7.8365,-.1084,0;-2.3886,3.3732,0;.866,3.5104,0;.6954,-5.1851,0;7.0577,2.1666,0;5.3071,-.7816,0;6.8422,-4.7531,0;5.3579,-3.4127,0;6.885,-.416,0;5.2199,-.9544,0;2.3803,-1.3797,0;5.5789,1.0678,0;6.0481,1.6691,0;-2.3856,2.3732,0;0,3.0104,0;3.2485,.119,0;4.1762,.0517,0;1.2265,-4.3379,0;6.1582,1.7295,0;4.3127,-.6756,0;6.1,-4.0829,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5038,-3.8326,0;3.1323,-3.9671,0;3.9186,-3.7129,0;4.3494,-3.2359,0;6.6626,.1004,0;6.166,.5488,0;3.6252,1.3603,0;3.1046,.9832,0;5.0794,-2.4274,0;5.5102,-1.9504,0;6.371,-1.4296,0;5.9376,-1.679,0;1.8935,.2505,0;3.774,-1.3669,0;2.2761,-1.0159,0;1.6927,-2.6671,0;4.4471,1.4455,0;4.4683,-1.1622,0;3.423,-.0807,0;4.4026,2.0678,0;3.5927,1.4812,0;3.7043,2.1795,0;7.9904,-.5841,0;7.6827,.3674,0;8.3123,.0455,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.2718,-4.9196,0;1.119,-5.4507,0;.4298,-5.6088,0;6.8391,2.6163,0;7.2762,1.7169,0;7.5074,2.3851,0;5.2541,-1.2788,0;5.3601,-.2844,0;5.8043,-.8346,0;6.5071,-5.1242,0;7.1773,-4.382,0;7.2133,-5.0882,0;5.0228,-3.7838,0;5.693,-3.0416,0;6.7312,.0598,0;7.0389,-.8918,0;5.7987,2.1025,0;

Duplicates ChEBI3097_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.sdf

Formula	C₃₆H₅₁NO₁₁
MW	673.8
InChIKey	CYIFGHJXUWZGSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	105
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	12
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.1
logP	2.6616
PSA	131.45
MR	176.157
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.93569
PM7_Total_Energy_ev	-8535.42339
PM7_Electronic_Energy_ev	-112066.49521
PM7_Dipole_Debye	5.19572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	532.25
PM7_COSMO_Volue_cubic_ang	807.54
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.1387577707625063
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{R},5~{R},6~{S},8~{R},9~{S},10~{S},11~{R},13~{R},16~{S},17~{S},18~{R})-8-acetoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl] 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OC2C3C4CC2(C(CC3(C5C6C47C(C5OC)C(CCC7OC)(CN6CC)COC)OC(=O)C)OC)O)OC)OC
Canonical_SMILES	COC[C@@]12CC[C@@H]([C@]34[C@H]2[C@@H](OC)[C@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC
InChI	1/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3
InChI_3D	1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27-,28+,29+,30+,31-,33-,34-,35-,36-/m1/s1
AuxInfo	1/0/N:28,27,34,29,30,31,32,33,36,1,2,9,10,3,11,12,13,35,8,4,14,5,6,19,20,15,16,22,17,18,21,7,24,25,26,23,37,39,38,40,48,41,42,45,46,47,43,44/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s9;;;;s11;s14;;;s16;s9;s12;s15;s16s17;s14s17s18s19;s10s13s17;s11s20s21;s12s15s16;s8;;;;;;;;s24;s28;s13s18s36;d7;d8;s25;s5s29;s6s30;s7s21;s8s26;s19s31;s20s32;s22s33;s34s35;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;4.5842,.9647,0;2.8982,-3.5253,0;3.8497,-3.2177,0;6.1652,.0488,0;3.5896,.8616,0;5.0106,-1.9322,0;6.3717,-.9296,0;5.505,-1.4284,0;2.1868,-.1545,0;3.3169,-1.5696,0;1.7788,-1.0674,0;2.1561,-2.8551,0;4.5842,.9647,0;4.7628,-.7582,0;3.3183,-.5696,0;2.3654,-1.8773,0;4.0591,-2.2398,0;5.1709,.1548,0;3.1815,-.0514,0;3.9976,1.7745,0;7.8365,-.1084,0;-2.3886,3.3732,0;.866,3.5104,0;.6954,-5.1851,0;7.0577,2.1666,0;5.3071,-.7816,0;6.8422,-4.7531,0;5.3579,-3.4127,0;6.885,-.416,0;5.2199,-.9544,0;2.3803,-1.3797,0;5.5789,1.0678,0;6.0481,1.6691,0;-2.3856,2.3732,0;0,3.0104,0;3.2485,.119,0;4.1762,.0517,0;1.2265,-4.3379,0;6.1582,1.7295,0;4.3127,-.6756,0;6.1,-4.0829,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.5038,-3.8326,0;3.1323,-3.9671,0;3.9186,-3.7129,0;4.3494,-3.2359,0;6.6626,.1004,0;6.166,.5488,0;3.6252,1.3603,0;3.1046,.9832,0;5.0794,-2.4274,0;5.5102,-1.9504,0;6.371,-1.4296,0;5.9376,-1.679,0;1.8935,.2505,0;3.774,-1.3669,0;2.2761,-1.0159,0;1.6927,-2.6671,0;4.4471,1.4455,0;4.4683,-1.1622,0;3.423,-.0807,0;4.4026,2.0678,0;3.5927,1.4812,0;3.7043,2.1795,0;7.9904,-.5841,0;7.6827,.3674,0;8.3123,.0455,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;.2718,-4.9196,0;1.119,-5.4507,0;.4298,-5.6088,0;6.8391,2.6163,0;7.2762,1.7169,0;7.5074,2.3851,0;5.2541,-1.2788,0;5.3601,-.2844,0;5.8043,-.8346,0;6.5071,-5.1242,0;7.1773,-4.382,0;7.2133,-5.0882,0;5.0228,-3.7838,0;5.693,-3.0416,0;6.7312,.0598,0;7.0389,-.8918,0;5.7987,2.1025,0;
Duplicates	ChEBI3097_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p0.sdf