CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185427 (100058)

Formula C₄₃H₈₅NO₈

MW 744.15

InChIKey SYMIJCRAJBNLEL-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 137

Rotat_Bonds 43

Unbranched_Chain 17

Chiral_Centers 7

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 3

XLogP3 0

XLogP 12.14

logP 9.1724

PSA 148.71

MR 217.682

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.1252

PM7_Total_Energy_ev -8982.32073

PM7_Electronic_Energy_ev -100226.57238

PM7_Dipole_Debye 3.23183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.642

PM7_COSMO_Area_square_ang 896.45

PM7_COSMO_Volue_cubic_ang 1043.62

PM7_Electron_Affinity_ev -0.642

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.122

PM7_Global_Hardness_ev 5.061

PM7_Global_Softness_ev 0.19758940920766646

PM7_Chemical_Potential_ev -4.419

PM7_Electronigativity_ev 4.419

PM7_Back_Donation_Energy_ev -1.26525

PM7_Electrophilicity_ev 1.9292196206283343

OPENEYE_Name ~{N}-[(1~{S},2~{S})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octadecyl]octadecanamide

SMILES C(=O)(CCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](CCCCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/f/h44H

InChI_3D 1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1

AuxInfo 1/1/N:7,8,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,31,34,28,35,25,36,22,37,19,38,16,39,13,40,9,10,41,42,43,5,1,3,2,4,6,44,50,51,45,48,47,49,52,46/F:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;s39;;s41;s40s42;s1s42;d1;s5s6;s2;s3;s4;s10;s43;s6s41;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s47;s48;s49;s50;s51;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-15.754,9.9008,0;10.7449,13.8492,0;-.7406,4.3694,0;-1.2132,2.441,0;-14.8157,9.5551,0;9.8066,14.195,0;-1.6789,4.7151,0;-13.8774,9.2094,0;8.8682,14.5407,0;-2.6173,5.0608,0;-12.939,8.8637,0;7.9299,14.8864,0;-3.5556,5.4065,0;-12.0007,8.518,0;6.9915,15.2321,0;-4.494,5.7522,0;-11.0623,8.1722,0;6.0532,15.5778,0;-5.4323,6.0979,0;-10.124,7.8265,0;5.7075,14.6395,0;-6.3706,6.4437,0;-9.1857,7.4808,0;5.3618,13.7011,0;-7.309,6.7894,0;-8.2473,7.1351,0;5.0161,12.7628,0;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;2.5961,6.1944,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;3.1887,4.9103,0;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;-15.9269,9.4316,0;-15.5812,10.37,0;-16.2232,10.0737,0;10.9178,14.3184,0;10.5721,13.3801,0;11.2141,13.6764,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-14.6428,10.0243,0;-14.9886,9.0859,0;9.6337,13.7258,0;9.9794,14.6641,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-13.7045,9.6785,0;-14.0502,8.7402,0;8.6954,14.0715,0;9.0411,15.0098,0;-2.7901,4.5916,0;-2.4444,5.53,0;-12.7662,9.3328,0;-13.1119,8.3945,0;7.757,14.4172,0;8.1027,15.3555,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.8187,14.7629,0;7.1644,15.7013,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;5.584,15.7507,0;6.2261,16.047,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;6.1767,14.4666,0;5.2383,14.8123,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;5.8309,13.5283,0;4.8926,13.874,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;5.4852,12.5899,0;4.5469,12.9356,0;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;3.0652,6.0215,0;2.1269,6.3673,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;

Duplicates ChEBI185427

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.sdf

Formula	C₄₃H₈₅NO₈
MW	744.15
InChIKey	SYMIJCRAJBNLEL-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	137
Rotat_Bonds	43
Unbranched_Chain	17
Chiral_Centers	7
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	3
XLogP3	0
XLogP	12.14
logP	9.1724
PSA	148.71
MR	217.682
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.1252
PM7_Total_Energy_ev	-8982.32073
PM7_Electronic_Energy_ev	-100226.57238
PM7_Dipole_Debye	3.23183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.642
PM7_COSMO_Area_square_ang	896.45
PM7_COSMO_Volue_cubic_ang	1043.62
PM7_Electron_Affinity_ev	-0.642
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.122
PM7_Global_Hardness_ev	5.061
PM7_Global_Softness_ev	0.19758940920766646
PM7_Chemical_Potential_ev	-4.419
PM7_Electronigativity_ev	4.419
PM7_Back_Donation_Energy_ev	-1.26525
PM7_Electrophilicity_ev	1.9292196206283343
OPENEYE_Name	~{N}-[(1~{S},2~{S})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octadecyl]octadecanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](CCCCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/f/h44H
InChI_3D	1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37-,38+,40+,41-,42+,43+/m0/s1
AuxInfo	1/1/N:7,8,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,33,31,34,28,35,25,36,22,37,19,38,16,39,13,40,9,10,41,42,43,5,1,3,2,4,6,44,50,51,45,48,47,49,52,46/F:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30;s33;s34;s35;s36;s37;s38;s39;;s41;s40s42;s1s42;d1;s5s6;s2;s3;s4;s10;s43;s6s41;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;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s47;s48;s49;s50;s51;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-15.754,9.9008,0;10.7449,13.8492,0;-.7406,4.3694,0;-1.2132,2.441,0;-14.8157,9.5551,0;9.8066,14.195,0;-1.6789,4.7151,0;-13.8774,9.2094,0;8.8682,14.5407,0;-2.6173,5.0608,0;-12.939,8.8637,0;7.9299,14.8864,0;-3.5556,5.4065,0;-12.0007,8.518,0;6.9915,15.2321,0;-4.494,5.7522,0;-11.0623,8.1722,0;6.0532,15.5778,0;-5.4323,6.0979,0;-10.124,7.8265,0;5.7075,14.6395,0;-6.3706,6.4437,0;-9.1857,7.4808,0;5.3618,13.7011,0;-7.309,6.7894,0;-8.2473,7.1351,0;5.0161,12.7628,0;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;2.5961,6.1944,0;1.5589,3.3794,0;1.9046,4.3177,0;2.2504,5.2561,0;.9663,4.6634,0;.3675,3.0382,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;3.1887,4.9103,0;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;-15.9269,9.4316,0;-15.5812,10.37,0;-16.2232,10.0737,0;10.9178,14.3184,0;10.5721,13.3801,0;11.2141,13.6764,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-14.6428,10.0243,0;-14.9886,9.0859,0;9.6337,13.7258,0;9.9794,14.6641,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-13.7045,9.6785,0;-14.0502,8.7402,0;8.6954,14.0715,0;9.0411,15.0098,0;-2.7901,4.5916,0;-2.4444,5.53,0;-12.7662,9.3328,0;-13.1119,8.3945,0;7.757,14.4172,0;8.1027,15.3555,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-11.8278,8.9871,0;-12.1735,8.0488,0;6.8187,14.7629,0;7.1644,15.7013,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;5.584,15.7507,0;6.2261,16.047,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;6.1767,14.4666,0;5.2383,14.8123,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;5.8309,13.5283,0;4.8926,13.874,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;5.4852,12.5899,0;4.5469,12.9356,0;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;3.0652,6.0215,0;2.1269,6.3673,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;1.7812,5.4289,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;3.573,5.2302,0;
Duplicates	ChEBI185427
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185427.sdf