CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191302_s0_p7 (105139)

Formula C₃₅H₇₂N₂O₈

MW 648.96

InChIKey ZOLNKPLWFFLILG-OORFSWNINA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 117

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 34

Unbranched_Chain 14

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 6.23

logP 2.9445

PSA 191.96

MR 184.354

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.68982

PM7_Total_Energy_ev -7995.16485

PM7_Electronic_Energy_ev -93866.61792

PM7_Dipole_Debye 31.13199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.334

PM7_LUMO_Energy_ev -4.54

PM7_COSMO_Area_square_ang 716.53

PM7_COSMO_Volue_cubic_ang 910.37

PM7_Electron_Affinity_ev 4.54

PM7_Ionization_Energy_ev 13.334

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -8.937

PM7_Electronigativity_ev 8.937

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 9.082325335455993

OPENEYE_Name [(1~{R},2~{S},26~{S},27~{R})-27-azaniumyl-2-hydroxy-1-methyl-11-oxo-26-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosyl]ammonium

SMILES C(=O)(CCCCCCCCCCCCCCC(C(C)[NH3+])OC1C(C(C(C(O1)CO)O)O)O)CCCCCCCCC(C(C)[NH3+])O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]([C@H]([NH3+])C)CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H]([C@H]([NH3+])C)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/p+2/fC35H72N2O8/h36-37H/q+2

InChI_3D 1S/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/p+2/t26-,27-,29+,30+,31-,32-,33-,34+,35-/m1/s1

AuxInfo 1/1/N:7,8,21,22,20,23,18,24,16,25,17,19,14,15,26,27,12,13,28,29,9,10,30,31,11,32,33,1,34,35,5,3,2,4,6,36,37,43,38,44,41,40,42,45,39/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s1;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s19;s25;s26;s27;s28;s29;s7;s8;s30s32;s31s33;s32;s33;d1;s5s6;s2;s3;s4;s11;s34;s6s35;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s40;s41;s42;s43;s44;s36;s37;/rC:6.7446,17.4545,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2928,25.9087,0;3.4356,2.688,0;6.3989,16.5161,0;6.1049,18.2231,0;-1.4725,3.1448,0;6.0532,15.5778,0;5.4651,18.9916,0;5.7075,14.6395,0;4.8253,19.7602,0;5.3618,13.7011,0;4.1855,20.5287,0;5.0161,12.7628,0;3.5458,21.2973,0;4.6704,11.8244,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.906,22.0659,0;2.5961,6.1944,0;2.2662,22.8344,0;2.2504,5.2561,0;1.6265,23.603,0;1.9046,4.3177,0;.3469,25.1401,0;2.4973,3.0337,0;.9867,24.3716,0;1.5589,3.3794,0;1.1155,25.7799,0;2.1516,2.0953,0;7.7301,17.6243,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.2181,23.7318,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.6771,25.5888,0;.0914,26.2286,0;-.6127,26.293,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;6.8681,16.3433,0;5.9297,16.689,0;5.7206,17.9032,0;6.4891,18.5429,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.5224,15.4049,0;5.584,15.7507,0;5.0808,18.6717,0;5.8494,19.3115,0;6.1767,14.4666,0;5.2383,14.8123,0;4.441,19.4403,0;5.2096,20.0801,0;5.8309,13.5283,0;4.8926,13.874,0;3.8013,20.2089,0;4.5698,20.8486,0;5.4852,12.5899,0;4.5469,12.9356,0;3.1615,20.9774,0;3.9301,21.6172,0;5.1395,11.6516,0;4.2012,11.9973,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.5217,21.746,0;3.2903,22.3858,0;3.0652,6.0215,0;2.1269,6.3673,0;1.882,22.5146,0;2.6505,23.1543,0;2.7195,5.0832,0;1.7812,5.4289,0;1.2422,23.2831,0;2.0107,23.9229,0;2.3738,4.1449,0;1.4355,4.4906,0;-.0374,24.8203,0;2.6701,3.5028,0;1.371,24.6915,0;1.0898,3.5522,0;.7956,26.1642,0;1.4354,25.3956,0;2.6207,1.9225,0;1.6824,2.2682,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.303,23.2391,0;1.4998,26.0998,0;1.9787,1.6262,0;

Duplicates ChEBI191302_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.sdf

Formula	C₃₅H₇₂N₂O₈
MW	648.96
InChIKey	ZOLNKPLWFFLILG-OORFSWNINA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	117
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	34
Unbranched_Chain	14
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	6.23
logP	2.9445
PSA	191.96
MR	184.354
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.68982
PM7_Total_Energy_ev	-7995.16485
PM7_Electronic_Energy_ev	-93866.61792
PM7_Dipole_Debye	31.13199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.334
PM7_LUMO_Energy_ev	-4.54
PM7_COSMO_Area_square_ang	716.53
PM7_COSMO_Volue_cubic_ang	910.37
PM7_Electron_Affinity_ev	4.54
PM7_Ionization_Energy_ev	13.334
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-8.937
PM7_Electronigativity_ev	8.937
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	9.082325335455993
OPENEYE_Name	[(1~{R},2~{S},26~{S},27~{R})-27-azaniumyl-2-hydroxy-1-methyl-11-oxo-26-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-octacosyl]ammonium
SMILES	C(=O)(CCCCCCCCCCCCCCC(C(C)[NH3+])OC1C(C(C(C(O1)CO)O)O)O)CCCCCCCCC(C(C)[NH3+])O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]([C@H]([NH3+])C)CCCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H]([C@H]([NH3+])C)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/p+2/fC35H72N2O8/h36-37H/q+2
InChI_3D	1S/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)32(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/p+2/t26-,27-,29+,30+,31-,32-,33-,34+,35-/m1/s1
AuxInfo	1/1/N:7,8,21,22,20,23,18,24,16,25,17,19,14,15,26,27,12,13,28,29,9,10,30,31,11,32,33,1,34,35,5,3,2,4,6,36,37,43,38,44,41,40,42,45,39/F:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s1;s5;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s19;s25;s26;s27;s28;s29;s7;s8;s30s32;s31s33;s32;s33;d1;s5s6;s2;s3;s4;s11;s34;s6s35;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s36;s37;s37;s40;s41;s42;s43;s44;s36;s37;/rC:6.7446,17.4545,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2928,25.9087,0;3.4356,2.688,0;6.3989,16.5161,0;6.1049,18.2231,0;-1.4725,3.1448,0;6.0532,15.5778,0;5.4651,18.9916,0;5.7075,14.6395,0;4.8253,19.7602,0;5.3618,13.7011,0;4.1855,20.5287,0;5.0161,12.7628,0;3.5458,21.2973,0;4.6704,11.8244,0;4.3246,10.8861,0;3.9789,9.9478,0;3.6332,9.0094,0;3.2875,8.0711,0;2.9418,7.1327,0;2.906,22.0659,0;2.5961,6.1944,0;2.2662,22.8344,0;2.2504,5.2561,0;1.6265,23.603,0;1.9046,4.3177,0;.3469,25.1401,0;2.4973,3.0337,0;.9867,24.3716,0;1.5589,3.3794,0;1.1155,25.7799,0;2.1516,2.0953,0;7.7301,17.6243,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;.2181,23.7318,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-.6771,25.5888,0;.0914,26.2286,0;-.6127,26.293,0;3.6085,3.1571,0;3.2628,2.2188,0;3.9048,2.5151,0;6.8681,16.3433,0;5.9297,16.689,0;5.7206,17.9032,0;6.4891,18.5429,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.5224,15.4049,0;5.584,15.7507,0;5.0808,18.6717,0;5.8494,19.3115,0;6.1767,14.4666,0;5.2383,14.8123,0;4.441,19.4403,0;5.2096,20.0801,0;5.8309,13.5283,0;4.8926,13.874,0;3.8013,20.2089,0;4.5698,20.8486,0;5.4852,12.5899,0;4.5469,12.9356,0;3.1615,20.9774,0;3.9301,21.6172,0;5.1395,11.6516,0;4.2012,11.9973,0;4.7938,10.7132,0;3.8555,11.059,0;4.4481,9.7749,0;3.5098,10.1206,0;4.1024,8.8366,0;3.164,9.1823,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.5217,21.746,0;3.2903,22.3858,0;3.0652,6.0215,0;2.1269,6.3673,0;1.882,22.5146,0;2.6505,23.1543,0;2.7195,5.0832,0;1.7812,5.4289,0;1.2422,23.2831,0;2.0107,23.9229,0;2.3738,4.1449,0;1.4355,4.4906,0;-.0374,24.8203,0;2.6701,3.5028,0;1.371,24.6915,0;1.0898,3.5522,0;.7956,26.1642,0;1.4354,25.3956,0;2.6207,1.9225,0;1.6824,2.2682,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;.303,23.2391,0;1.4998,26.0998,0;1.9787,1.6262,0;
Duplicates	ChEBI191302_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191302_s0_p7.sdf