CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183027_s0 (97911)

Formula C₄₀H₇₇NO₉

MW 716.05

InChIKey FMRHRMJAYYLKAI-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 40

Unbranched_Chain 15

Chiral_Centers 8

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 3

XLogP3 0

XLogP 9.05

logP 6.7489

PSA 168.94

MR 203.949

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -526.21981

PM7_Total_Energy_ev -8799.65481

PM7_Electronic_Energy_ev -116911.58348

PM7_Dipole_Debye 3.58739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.09

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 671.89

PM7_COSMO_Volue_cubic_ang 1036.46

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 10.09

PM7_Energy_Gap_ev 10.365

PM7_Global_Hardness_ev 5.1825

PM7_Global_Softness_ev 0.1929570670525808

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.295625

PM7_Electrophilicity_ev 2.3235461890979257

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

SMILES C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)[C@H](CCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/f/h41H

InChI_3D 1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+/t32-,33+,34+,35-,36-,37+,38+,40-/m1/s1

AuxInfo 1/1/N:9,10,13,14,16,17,19,20,22,23,25,26,28,29,27,30,24,31,21,18,32,15,33,11,34,1,35,2,36,12,37,40,38,39,7,5,4,6,3,8,41,47,48,49,45,44,46,42,50,43/F:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s29;s30;s31;s32;s33;s34;s35;;s2;s3s36;s37s38;s3s40;d3;s7s8;s4;s5;s6;s12;s38;s39;s8s37;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4506,19.1614,0;-13.8774,9.2094,0;2.302,7.9013,0;-2.5903,1.1954,0;6.1049,18.223,0;-12.939,8.8637,0;2.6477,8.8396,0;5.7592,17.2847,0;-12.0007,8.5179,0;2.9934,9.778,0;5.4134,16.3464,0;-11.0623,8.1722,0;3.3392,10.7163,0;5.0677,15.408,0;-10.124,7.8265,0;3.6849,11.6547,0;4.722,14.4697,0;-9.1857,7.4808,0;4.0306,12.593,0;4.3763,13.5313,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;1.9046,4.3177,0;.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;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;2.7712,7.7285,0;1.8328,8.0742,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.6357,18.3959,0;6.574,18.0502,0;-12.7662,9.3328,0;-13.1119,8.3945,0;3.1169,8.6668,0;2.1786,9.0125,0;5.29,17.4576,0;6.2283,17.1119,0;-11.8278,8.9871,0;-12.1735,8.0488,0;3.4626,9.6051,0;2.5243,9.9508,0;4.9443,16.5192,0;5.8826,16.1735,0;-10.8895,8.6414,0;-11.2352,7.7031,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;-9.9511,8.2957,0;-10.2969,7.3573,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;-9.0128,7.95,0;-9.3585,7.0116,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.573,5.2302,0;-.7664,3.0468,0;

Duplicates ChEBI183027_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.sdf

Formula	C₄₀H₇₇NO₉
MW	716.05
InChIKey	FMRHRMJAYYLKAI-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	40
Unbranched_Chain	15
Chiral_Centers	8
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	3
XLogP3	0
XLogP	9.05
logP	6.7489
PSA	168.94
MR	203.949
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-526.21981
PM7_Total_Energy_ev	-8799.65481
PM7_Electronic_Energy_ev	-116911.58348
PM7_Dipole_Debye	3.58739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.09
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	671.89
PM7_COSMO_Volue_cubic_ang	1036.46
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	10.09
PM7_Energy_Gap_ev	10.365
PM7_Global_Hardness_ev	5.1825
PM7_Global_Softness_ev	0.1929570670525808
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.295625
PM7_Electrophilicity_ev	2.3235461890979257
OPENEYE_Name	(2~{S})-2-hydroxy-~{N}-[(~{E},1~{R},2~{S})-2-hydroxy-1-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]heptadec-3-enyl]hexadecanamide
SMILES	C(=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C/[C@@H]([C@H](NC(=O)[C@H](CCCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/f/h41H
InChI_3D	1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+/t32-,33+,34+,35-,36-,37+,38+,40-/m1/s1
AuxInfo	1/1/N:9,10,13,14,16,17,19,20,22,23,25,26,28,29,27,30,24,31,21,18,32,15,33,11,34,1,35,2,36,12,37,40,38,39,7,5,4,6,3,8,41,47,48,49,45,44,46,42,50,43/F:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;;;s1;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s29;s30;s31;s32;s33;s34;s35;;s2;s3s36;s37s38;s3s40;d3;s7s8;s4;s5;s6;s12;s38;s39;s8s37;s1;s2;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s39;s40;s41;s44;s45;s46;s47;s48;s49;/rC:1.9563,6.963,0;2.5961,6.1944,0;.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.4506,19.1614,0;-13.8774,9.2094,0;2.302,7.9013,0;-2.5903,1.1954,0;6.1049,18.223,0;-12.939,8.8637,0;2.6477,8.8396,0;5.7592,17.2847,0;-12.0007,8.5179,0;2.9934,9.778,0;5.4134,16.3464,0;-11.0623,8.1722,0;3.3392,10.7163,0;5.0677,15.408,0;-10.124,7.8265,0;3.6849,11.6547,0;4.722,14.4697,0;-9.1857,7.4808,0;4.0306,12.593,0;4.3763,13.5313,0;-8.2473,7.1351,0;-7.309,6.7894,0;-6.3706,6.4437,0;-5.4323,6.0979,0;-4.494,5.7522,0;-3.5556,5.4065,0;-2.6173,5.0608,0;-1.6789,4.7151,0;1.5589,3.3794,0;2.2504,5.2561,0;-.7406,4.3694,0;1.9046,4.3177,0;.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;-3.5748,1.0198,0;3.1887,4.9103,0;-1.0863,3.431,0;1.2132,2.441,0;1.4636,6.8781,0;3.0888,6.2793,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.9198,18.9885,0;5.9814,19.3342,0;6.6234,19.6306,0;-14.0502,8.7402,0;-13.7045,9.6785,0;-14.3465,9.3822,0;2.7712,7.7285,0;1.8328,8.0742,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.6357,18.3959,0;6.574,18.0502,0;-12.7662,9.3328,0;-13.1119,8.3945,0;3.1169,8.6668,0;2.1786,9.0125,0;5.29,17.4576,0;6.2283,17.1119,0;-11.8278,8.9871,0;-12.1735,8.0488,0;3.4626,9.6051,0;2.5243,9.9508,0;4.9443,16.5192,0;5.8826,16.1735,0;-10.8895,8.6414,0;-11.2352,7.7031,0;3.8083,10.5435,0;2.87,10.8892,0;4.5986,15.5809,0;5.5369,15.2352,0;-9.9511,8.2957,0;-10.2969,7.3573,0;4.154,11.4818,0;3.2157,11.8275,0;4.2528,14.6425,0;5.1912,14.2968,0;-9.0128,7.95,0;-9.3585,7.0116,0;4.4998,12.4202,0;3.5614,12.7659,0;3.9071,13.7042,0;4.8455,13.3585,0;-8.0745,7.6043,0;-8.4202,6.6659,0;-7.1361,7.2585,0;-7.4818,6.3202,0;-6.1978,6.9128,0;-6.5435,5.9745,0;-5.2594,6.5671,0;-5.6052,5.6288,0;-4.3211,6.2214,0;-4.6668,5.2831,0;-3.3828,5.8757,0;-3.7285,4.9374,0;-2.4444,5.53,0;-2.7901,4.5916,0;-1.5061,5.1843,0;-1.8518,4.2459,0;2.0281,3.2065,0;1.0898,3.5522,0;1.7812,5.4289,0;-.5677,4.8385,0;2.3738,4.1449,0;.8814,5.1562,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.573,5.2302,0;-.7664,3.0468,0;
Duplicates	ChEBI183027_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183027_s0.sdf