CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI528967 (108771)

Formula C₃₆H₆₃NO₉

MW 653.9

InChIKey OIUCZFOCUKYLRK-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 33

Unbranched_Chain 14

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 6.3

logP 4.2947

PSA 168.94

MR 180.84

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.56278

PM7_Total_Energy_ev -8118.89263

PM7_Electronic_Energy_ev -89593.4218

PM7_Dipole_Debye 4.70175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 698.96

PM7_COSMO_Volue_cubic_ang 877.96

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.77

PM7_Global_Hardness_ev 4.885

PM7_Global_Softness_ev 0.2047082906857728

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.22125

PM7_Electrophilicity_ev 2.2725633572159674

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]heptadecyl]-6-phenyl-hexanamide

SMILES c1ccc(cc1)CCCCCC(=O)NC(COC2C(C(C(C(O2)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/f/h37H

InChI_3D 1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1

AuxInfo 1/1/N:13,17,20,22,23,24,25,26,27,28,29,30,1,21,2,3,18,31,19,4,5,14,32,15,16,33,6,34,35,11,7,36,9,8,10,12,37,43,44,38,45,41,40,42,46,39/E:(15,16)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s33;s32;s34s35;s7s34;d7;s11s12;s8;s9;s10;s16;s35;s36;s12s33;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;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;s35;s36;s37;s40;s41;s42;s43;s44;s45;/rC:10.5292,.2172,0;10.3623,1.2032,0;9.7625,-.4248,0;9.4191,1.5507,0;8.8193,-.0773,0;8.6428,.9122,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;7.7045,1.258,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;6.7661,1.6037,0;4.8894,2.2951,0;8.5225,13.6023,0;5.8278,1.9494,0;7.5842,13.948,0;6.6458,14.2937,0;5.7075,14.6395,0;5.3618,13.7011,0;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;1.5589,3.3794,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;2.843,3.972,0;2.2442,2.3468,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.312,5.6018,0;1.2132,2.441,0;10.9984,.0444,0;10.7471,1.5225,0;9.8481,-.9174,0;9.3357,2.0437,0;8.4359,-.3983,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5721,13.3801,0;10.2263,12.4417,0;10.8684,12.738,0;7.8773,1.7271,0;7.5316,.7888,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.288,12.7874,0;9.6337,13.7258,0;6.939,2.0728,0;6.5933,1.1345,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;6.0006,2.4186,0;5.6549,1.4802,0;7.4113,13.4789,0;7.757,14.4172,0;6.473,13.8246,0;6.8187,14.7629,0;5.2383,14.8123,0;5.8803,15.1086,0;5.8309,13.5283,0;4.8926,13.874,0;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;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.1269,6.3673,0;2.7195,5.0832,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9187,6.1686,0;.9277,5.2819,0;

Duplicates ChEBI528967

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.sdf

Formula	C₃₆H₆₃NO₉
MW	653.9
InChIKey	OIUCZFOCUKYLRK-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	33
Unbranched_Chain	14
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	6.3
logP	4.2947
PSA	168.94
MR	180.84
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.56278
PM7_Total_Energy_ev	-8118.89263
PM7_Electronic_Energy_ev	-89593.4218
PM7_Dipole_Debye	4.70175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	698.96
PM7_COSMO_Volue_cubic_ang	877.96
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.77
PM7_Global_Hardness_ev	4.885
PM7_Global_Softness_ev	0.2047082906857728
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.22125
PM7_Electrophilicity_ev	2.2725633572159674
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]heptadecyl]-6-phenyl-hexanamide
SMILES	c1ccc(cc1)CCCCCC(=O)NC(COC2C(C(C(C(O2)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCc1ccccc1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/f/h37H
InChI_3D	1S/C36H63NO9/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-29(39)32(41)28(26-45-36-35(44)34(43)33(42)30(25-38)46-36)37-31(40)24-19-14-17-22-27-20-15-13-16-21-27/h13,15-16,20-21,28-30,32-36,38-39,41-44H,2-12,14,17-19,22-26H2,1H3,(H,37,40)/t28-,29+,30+,32-,33-,34-,35+,36-/m0/s1
AuxInfo	1/1/N:13,17,20,22,23,24,25,26,27,28,29,30,1,21,2,3,18,31,19,4,5,14,32,15,16,33,6,34,35,11,7,36,9,8,10,12,37,43,44,38,45,41,40,42,46,39/E:(15,16)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6;s7;s11;s13;s14;s15;s17;s18s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;s33;s32;s34s35;s7s34;d7;s11s12;s8;s9;s10;s16;s35;s36;s12s33;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;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;s35;s36;s37;s40;s41;s42;s43;s44;s45;/rC:10.5292,.2172,0;10.3623,1.2032,0;9.7625,-.4248,0;9.4191,1.5507,0;8.8193,-.0773,0;8.6428,.9122,0;3.0128,2.9865,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;10.3992,12.9109,0;7.7045,1.258,0;3.9511,2.6408,0;-1.4725,3.1448,0;9.4609,13.2566,0;6.7661,1.6037,0;4.8894,2.2951,0;8.5225,13.6023,0;5.8278,1.9494,0;7.5842,13.948,0;6.6458,14.2937,0;5.7075,14.6395,0;5.3618,13.7011,0;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;1.5589,3.3794,0;1.9046,4.3177,0;2.5961,6.1944,0;2.2504,5.2561,0;2.843,3.972,0;2.2442,2.3468,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;3.5344,5.8487,0;1.312,5.6018,0;1.2132,2.441,0;10.9984,.0444,0;10.7471,1.5225,0;9.8481,-.9174,0;9.3357,2.0437,0;8.4359,-.3983,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;10.5721,13.3801,0;10.2263,12.4417,0;10.8684,12.738,0;7.8773,1.7271,0;7.5316,.7888,0;3.7782,2.1716,0;4.124,3.11,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.288,12.7874,0;9.6337,13.7258,0;6.939,2.0728,0;6.5933,1.1345,0;4.7166,1.8259,0;5.0623,2.7643,0;8.3497,13.1332,0;8.6954,14.0715,0;6.0006,2.4186,0;5.6549,1.4802,0;7.4113,13.4789,0;7.757,14.4172,0;6.473,13.8246,0;6.8187,14.7629,0;5.2383,14.8123,0;5.8803,15.1086,0;5.8309,13.5283,0;4.8926,13.874,0;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;1.0898,3.5522,0;2.0281,3.2065,0;1.4355,4.4906,0;2.1269,6.3673,0;2.7195,5.0832,0;3.2273,4.2919,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.9187,6.1686,0;.9277,5.2819,0;
Duplicates	ChEBI528967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000528750-0000528999/ChEBI528967.sdf