CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3097_s0_p7 (1025)

Formula C₃₆H₅₂NO₁₁

MW 674.81

InChIKey CYIFGHJXUWZGSW-MOCKBYNKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 13

ONatoms 12

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.1

logP 2.8758

PSA 132.65

MR 177.12

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.54562

PM7_Total_Energy_ev -8542.69212

PM7_Electronic_Energy_ev -112692.28603

PM7_Dipole_Debye 16.59479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.57

PM7_LUMO_Energy_ev -3.26

PM7_COSMO_Area_square_ang 544.02

PM7_COSMO_Volue_cubic_ang 814.93

PM7_Electron_Affinity_ev 3.26

PM7_Ionization_Energy_ev 10.57

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -6.915

PM7_Electronigativity_ev 6.915

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 6.541344049247606

OPENEYE_Name [(1~{R},2~{R},3~{R},4~{R},5~{R},6~{S},8~{R},9~{S},10~{S},11~{S},13~{R},16~{S},17~{S},18~{R})-8-acetoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azoniahexacyclo[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)(C[NH+]6CC)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]3[N@H+](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/p+1/fC36H52NO11/h37H/q+1

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/p+1/t21-,24+,25+,26-,27-,28+,29+,30+,31-,33-,34-,35-,36-/m1/s1

AuxInfo 1/1/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/F:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;5.3303,1.042,0;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;4.7436,1.8519,0;7.7682,-1.9882,0;-2.3886,3.3732,0;.866,3.5104,0;.6954,-5.1851,0;7.0577,2.1666,0;6.0529,-.8611,0;6.8422,-4.7531,0;5.3579,-3.4127,0;6.8415,-1.6123,0;5.2199,-.9544,0;2.3803,-1.3797,0;6.3249,1.1451,0;6.0481,1.6691,0;-2.3856,2.3732,0;0,3.0104,0;3.2485,.119,0;4.9222,.129,0;1.2265,-4.3379,0;6.1582,1.7295,0;5.0585,-.7551,0;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;6.7767,-.6363,0;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;5.1486,2.1452,0;4.3387,1.5585,0;4.4503,2.2568,0;7.5802,-2.4516,0;7.9561,-1.5249,0;8.2315,-2.1762,0;-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;5.9999,-1.3582,0;6.1058,-.3639,0;6.55,-.914,0;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;6.6535,-2.0756,0;7.0295,-1.149,0;5.7987,2.1025,0;5.4855,-.5307,0;

Duplicates ChEBI3097_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.sdf

Formula	C₃₆H₅₂NO₁₁
MW	674.81
InChIKey	CYIFGHJXUWZGSW-MOCKBYNKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	13
ONatoms	12
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.1
logP	2.8758
PSA	132.65
MR	177.12
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.54562
PM7_Total_Energy_ev	-8542.69212
PM7_Electronic_Energy_ev	-112692.28603
PM7_Dipole_Debye	16.59479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.57
PM7_LUMO_Energy_ev	-3.26
PM7_COSMO_Area_square_ang	544.02
PM7_COSMO_Volue_cubic_ang	814.93
PM7_Electron_Affinity_ev	3.26
PM7_Ionization_Energy_ev	10.57
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-6.915
PM7_Electronigativity_ev	6.915
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	6.541344049247606
OPENEYE_Name	[(1~{R},2~{R},3~{R},4~{R},5~{R},6~{S},8~{R},9~{S},10~{S},11~{S},13~{R},16~{S},17~{S},18~{R})-8-acetoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azoniahexacyclo[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)(C[NH+]6CC)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]3[N@H+](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/p+1/fC36H52NO11/h37H/q+1
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/p+1/t21-,24+,25+,26-,27-,28+,29+,30+,31-,33-,34-,35-,36-/m1/s1
AuxInfo	1/1/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/F:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.3818,-.3797,0;5.3303,1.042,0;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;4.7436,1.8519,0;7.7682,-1.9882,0;-2.3886,3.3732,0;.866,3.5104,0;.6954,-5.1851,0;7.0577,2.1666,0;6.0529,-.8611,0;6.8422,-4.7531,0;5.3579,-3.4127,0;6.8415,-1.6123,0;5.2199,-.9544,0;2.3803,-1.3797,0;6.3249,1.1451,0;6.0481,1.6691,0;-2.3856,2.3732,0;0,3.0104,0;3.2485,.119,0;4.9222,.129,0;1.2265,-4.3379,0;6.1582,1.7295,0;5.0585,-.7551,0;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;6.7767,-.6363,0;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;5.1486,2.1452,0;4.3387,1.5585,0;4.4503,2.2568,0;7.5802,-2.4516,0;7.9561,-1.5249,0;8.2315,-2.1762,0;-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;5.9999,-1.3582,0;6.1058,-.3639,0;6.55,-.914,0;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;6.6535,-2.0756,0;7.0295,-1.149,0;5.7987,2.1025,0;5.4855,-.5307,0;
Duplicates	ChEBI3097_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3097_s0_p7.sdf