CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42965 (13189)

Formula C₄₂H₈₃NO₈

MW 730.12

InChIKey DSRCOSQOBBICFU-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 134

Rotat_Bonds 42

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 11.64

logP 8.7823

PSA 148.71

MR 212.875

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -501.86289

PM7_Total_Energy_ev -8831.89243

PM7_Electronic_Energy_ev -100474.72104

PM7_Dipole_Debye 5.3236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev 1.136

PM7_COSMO_Area_square_ang 859.62

PM7_COSMO_Volue_cubic_ang 1025.83

PM7_Electron_Affinity_ev -1.136

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 10.482

PM7_Global_Hardness_ev 5.241

PM7_Global_Softness_ev 0.19080328181644723

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.31025

PM7_Electrophilicity_ev 1.607615435985499

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

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

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

InChI 1/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/f/h43H

InChI_3D 1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1

AuxInfo 1/1/N:7,8,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,31,33,28,34,25,35,22,36,19,37,16,38,13,39,9,10,40,41,42,5,1,3,2,4,6,43,49,50,44,47,46,48,51,45/F:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s40;s39s41;s1s41;d1;s5s6;s2;s3;s4;s10;s42;s6s40;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;s42;s43;s46;s47;s48;s49;s50;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-15.754,9.9008,0;9.8066,14.195,0;-.7406,4.3694,0;-1.2132,2.441,0;-14.8157,9.5551,0;8.8682,14.5407,0;-1.6789,4.7151,0;-13.8774,9.2094,0;7.9299,14.8864,0;-2.6173,5.0608,0;-12.939,8.8637,0;6.9915,15.2321,0;-3.5556,5.4065,0;-12.0007,8.518,0;6.0532,15.5778,0;-4.494,5.7522,0;-11.0623,8.1722,0;5.7075,14.6395,0;-5.4323,6.0979,0;-10.124,7.8265,0;5.3618,13.7011,0;-6.3706,6.4437,0;-9.1857,7.4808,0;5.0161,12.7628,0;-7.309,6.7894,0;-8.2473,7.1351,0;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;9.9794,14.6641,0;9.6337,13.7258,0;10.2757,14.0221,0;-.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;8.6954,14.0715,0;9.0411,15.0098,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-13.7045,9.6785,0;-14.0502,8.7402,0;7.757,14.4172,0;8.1027,15.3555,0;-2.7901,4.5916,0;-2.4444,5.53,0;-12.7662,9.3328,0;-13.1119,8.3945,0;6.8187,14.7629,0;7.1644,15.7013,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-11.8278,8.9871,0;-12.1735,8.0488,0;5.584,15.7507,0;6.2261,16.047,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;6.1767,14.4666,0;5.2383,14.8123,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;5.8309,13.5283,0;4.8926,13.874,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;5.4852,12.5899,0;4.5469,12.9356,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;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 ChEBI42965;ChEBI84697;ChEBI90498

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.sdf

Formula	C₄₂H₈₃NO₈
MW	730.12
InChIKey	DSRCOSQOBBICFU-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	134
Rotat_Bonds	42
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	11.64
logP	8.7823
PSA	148.71
MR	212.875
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-501.86289
PM7_Total_Energy_ev	-8831.89243
PM7_Electronic_Energy_ev	-100474.72104
PM7_Dipole_Debye	5.3236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	1.136
PM7_COSMO_Area_square_ang	859.62
PM7_COSMO_Volue_cubic_ang	1025.83
PM7_Electron_Affinity_ev	-1.136
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	10.482
PM7_Global_Hardness_ev	5.241
PM7_Global_Softness_ev	0.19080328181644723
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.31025
PM7_Electrophilicity_ev	1.607615435985499
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2-hydroxy-1-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadecyl]octadecanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/f/h43H
InChI_3D	1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-42,44-45,47-49H,3-34H2,1-2H3,(H,43,46)/t35-,36+,37+,39+,40-,41+,42+/m0/s1
AuxInfo	1/1/N:7,8,11,12,14,15,17,18,20,21,23,24,26,27,29,30,32,31,33,28,34,25,35,22,36,19,37,16,38,13,39,9,10,40,41,42,5,1,3,2,4,6,43,49,50,44,47,46,48,51,45/F:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s40;s39s41;s1s41;d1;s5s6;s2;s3;s4;s10;s42;s6s40;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;s42;s43;s46;s47;s48;s49;s50;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-15.754,9.9008,0;9.8066,14.195,0;-.7406,4.3694,0;-1.2132,2.441,0;-14.8157,9.5551,0;8.8682,14.5407,0;-1.6789,4.7151,0;-13.8774,9.2094,0;7.9299,14.8864,0;-2.6173,5.0608,0;-12.939,8.8637,0;6.9915,15.2321,0;-3.5556,5.4065,0;-12.0007,8.518,0;6.0532,15.5778,0;-4.494,5.7522,0;-11.0623,8.1722,0;5.7075,14.6395,0;-5.4323,6.0979,0;-10.124,7.8265,0;5.3618,13.7011,0;-6.3706,6.4437,0;-9.1857,7.4808,0;5.0161,12.7628,0;-7.309,6.7894,0;-8.2473,7.1351,0;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;9.9794,14.6641,0;9.6337,13.7258,0;10.2757,14.0221,0;-.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;8.6954,14.0715,0;9.0411,15.0098,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-13.7045,9.6785,0;-14.0502,8.7402,0;7.757,14.4172,0;8.1027,15.3555,0;-2.7901,4.5916,0;-2.4444,5.53,0;-12.7662,9.3328,0;-13.1119,8.3945,0;6.8187,14.7629,0;7.1644,15.7013,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-11.8278,8.9871,0;-12.1735,8.0488,0;5.584,15.7507,0;6.2261,16.047,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-10.8895,8.6414,0;-11.2352,7.7031,0;6.1767,14.4666,0;5.2383,14.8123,0;-5.6052,5.6288,0;-5.2594,6.5671,0;-9.9511,8.2957,0;-10.2969,7.3574,0;5.8309,13.5283,0;4.8926,13.874,0;-6.5435,5.9745,0;-6.1978,6.9128,0;-9.0128,7.95,0;-9.3585,7.0116,0;5.4852,12.5899,0;4.5469,12.9356,0;-7.4818,6.3202,0;-7.1361,7.2585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;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	ChEBI42965;ChEBI84697;ChEBI90498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42965.sdf