CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI495150 (108755)

Formula C₃₉H₇₇NO₉

MW 704.04

InChIKey MPKIDHIOYNMFES-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 126

Rotat_Bonds 40

Unbranched_Chain 23

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 9.37

logP 6.5828

PSA 168.94

MR 199.616

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -540.62696

PM7_Total_Energy_ev -8677.75148

PM7_Electronic_Energy_ev -95269.38218

PM7_Dipole_Debye 5.05274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev 1.183

PM7_COSMO_Area_square_ang 796.55

PM7_COSMO_Volue_cubic_ang 986.25

PM7_Electron_Affinity_ev -1.183

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 10.989

PM7_Global_Hardness_ev 5.4945

PM7_Global_Softness_ev 0.182000182000182

PM7_Chemical_Potential_ev -4.3115

PM7_Electronigativity_ev 4.3115

PM7_Back_Donation_Energy_ev -1.373625

PM7_Electrophilicity_ev 1.6916036263536263

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

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/f/h40H

InChI_3D 1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1

AuxInfo 1/1/N:7,8,11,12,14,15,17,19,21,23,25,27,29,31,33,32,30,28,26,24,22,20,18,16,34,13,35,9,10,36,37,38,5,1,39,3,2,4,6,40,46,47,41,48,44,43,45,49,42/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s15;s34;;s36;s35;s37s38;s1s37;d1;s5s6;s2;s3;s4;s10;s38;s39;s6s36;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;s38;s39;s40;s43;s44;s45;s46;s47;s48;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.3095,-9.8538,0;4.3246,10.8861,0;-.7406,4.3694,0;-1.2132,2.441,0;-10.9637,-8.9155,0;3.9789,9.9478,0;-1.6789,4.7151,0;-10.618,-7.9771,0;3.6332,9.0094,0;-2.6173,5.0608,0;-10.2723,-7.0388,0;-3.5556,5.4065,0;-9.9266,-6.1005,0;-4.494,5.7522,0;-9.5809,-5.1621,0;-5.4323,6.0979,0;-9.2352,-4.2238,0;-5.778,5.1596,0;-8.8895,-3.2854,0;-6.1237,4.2213,0;-8.5437,-2.3471,0;-6.4694,3.2829,0;-8.198,-1.4088,0;-6.8152,2.3446,0;-7.8523,-.4704,0;-7.1609,1.4063,0;-7.5066,.4679,0;3.2875,8.0711,0;2.9418,7.1327,0;1.5589,3.3794,0;1.9046,4.3177,0;2.5961,6.1944,0;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;3.5344,5.8487,0;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;-11.7786,-9.681,0;-10.8403,-10.0267,0;-11.4823,-10.323,0;4.7938,10.7132,0;3.8555,11.059,0;4.4975,11.3553,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-10.4946,-9.0883,0;-11.4329,-8.7426,0;4.4481,9.7749,0;3.5098,10.1206,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-10.1489,-8.15,0;-11.0872,-7.8043,0;4.1024,8.8366,0;3.164,9.1823,0;-2.7901,4.5916,0;-2.4444,5.53,0;-9.8031,-7.2117,0;-10.7415,-6.8659,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-9.4574,-6.2733,0;-10.3958,-5.9276,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-9.1117,-5.335,0;-10.0501,-4.9893,0;-5.2594,6.5671,0;-5.9015,6.2708,0;-8.766,-4.3966,0;-9.7043,-4.0509,0;-5.3088,4.9868,0;-6.2472,5.3325,0;-8.4203,-3.4583,0;-9.3586,-3.1126,0;-5.6546,4.0484,0;-6.5929,4.3941,0;-8.0746,-2.52,0;-9.0129,-2.1742,0;-6.0003,3.1101,0;-6.9386,3.4558,0;-7.7289,-1.5816,0;-8.6672,-1.2359,0;-6.346,2.1717,0;-7.2843,2.5174,0;-7.3831,-.6433,0;-8.3215,-.2976,0;-7.63,1.5791,0;-6.6917,1.2334,0;-7.0374,.2951,0;-7.9758,.6408,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;2.1269,6.3673,0;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;3.9187,6.1686,0;3.2736,4.4176,0;

Duplicates ChEBI495150

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.sdf

Formula	C₃₉H₇₇NO₉
MW	704.04
InChIKey	MPKIDHIOYNMFES-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	126
Rotat_Bonds	40
Unbranched_Chain	23
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	9.37
logP	6.5828
PSA	168.94
MR	199.616
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-540.62696
PM7_Total_Energy_ev	-8677.75148
PM7_Electronic_Energy_ev	-95269.38218
PM7_Dipole_Debye	5.05274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	1.183
PM7_COSMO_Area_square_ang	796.55
PM7_COSMO_Volue_cubic_ang	986.25
PM7_Electron_Affinity_ev	-1.183
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	10.989
PM7_Global_Hardness_ev	5.4945
PM7_Global_Softness_ev	0.182000182000182
PM7_Chemical_Potential_ev	-4.3115
PM7_Electronigativity_ev	4.3115
PM7_Back_Donation_Energy_ev	-1.373625
PM7_Electrophilicity_ev	1.6916036263536263
OPENEYE_Name	~{N}-[(1~{S},2~{S},3~{R})-2,3-dihydroxy-1-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]octyl]tetracosanamide
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/f/h40H
InChI_3D	1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
AuxInfo	1/1/N:7,8,11,12,14,15,17,19,21,23,25,27,29,31,33,32,30,28,26,24,22,20,18,16,34,13,35,9,10,36,37,38,5,1,39,3,2,4,6,40,46,47,41,48,44,43,45,49,42/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s15;s34;;s36;s35;s37s38;s1s37;d1;s5s6;s2;s3;s4;s10;s38;s39;s6s36;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;s38;s39;s40;s43;s44;s45;s46;s47;s48;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-11.3095,-9.8538,0;4.3246,10.8861,0;-.7406,4.3694,0;-1.2132,2.441,0;-10.9637,-8.9155,0;3.9789,9.9478,0;-1.6789,4.7151,0;-10.618,-7.9771,0;3.6332,9.0094,0;-2.6173,5.0608,0;-10.2723,-7.0388,0;-3.5556,5.4065,0;-9.9266,-6.1005,0;-4.494,5.7522,0;-9.5809,-5.1621,0;-5.4323,6.0979,0;-9.2352,-4.2238,0;-5.778,5.1596,0;-8.8895,-3.2854,0;-6.1237,4.2213,0;-8.5437,-2.3471,0;-6.4694,3.2829,0;-8.198,-1.4088,0;-6.8152,2.3446,0;-7.8523,-.4704,0;-7.1609,1.4063,0;-7.5066,.4679,0;3.2875,8.0711,0;2.9418,7.1327,0;1.5589,3.3794,0;1.9046,4.3177,0;2.5961,6.1944,0;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;3.5344,5.8487,0;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;-11.7786,-9.681,0;-10.8403,-10.0267,0;-11.4823,-10.323,0;4.7938,10.7132,0;3.8555,11.059,0;4.4975,11.3553,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-10.4946,-9.0883,0;-11.4329,-8.7426,0;4.4481,9.7749,0;3.5098,10.1206,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-10.1489,-8.15,0;-11.0872,-7.8043,0;4.1024,8.8366,0;3.164,9.1823,0;-2.7901,4.5916,0;-2.4444,5.53,0;-9.8031,-7.2117,0;-10.7415,-6.8659,0;-3.7285,4.9374,0;-3.3828,5.8757,0;-9.4574,-6.2733,0;-10.3958,-5.9276,0;-4.6668,5.2831,0;-4.3211,6.2214,0;-9.1117,-5.335,0;-10.0501,-4.9893,0;-5.2594,6.5671,0;-5.9015,6.2708,0;-8.766,-4.3966,0;-9.7043,-4.0509,0;-5.3088,4.9868,0;-6.2472,5.3325,0;-8.4203,-3.4583,0;-9.3586,-3.1126,0;-5.6546,4.0484,0;-6.5929,4.3941,0;-8.0746,-2.52,0;-9.0129,-2.1742,0;-6.0003,3.1101,0;-6.9386,3.4558,0;-7.7289,-1.5816,0;-8.6672,-1.2359,0;-6.346,2.1717,0;-7.2843,2.5174,0;-7.3831,-.6433,0;-8.3215,-.2976,0;-7.63,1.5791,0;-6.6917,1.2334,0;-7.0374,.2951,0;-7.9758,.6408,0;3.7567,7.8982,0;2.8183,8.2439,0;3.411,6.9599,0;2.4726,7.3056,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;2.1269,6.3673,0;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;3.9187,6.1686,0;3.2736,4.4176,0;
Duplicates	ChEBI495150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000495000-0000495249/ChEBI495150.sdf