CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI527437 (108769)

Formula C₃₂H₆₃NO₉

MW 605.85

InChIKey PFXOKSFCNLTBGK-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 105

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 5.91

logP 3.8521

PSA 168.94

MR 165.967

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -506.40435

PM7_Total_Energy_ev -7628.12993

PM7_Electronic_Energy_ev -78502.27453

PM7_Dipole_Debye 5.91273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev 1.057

PM7_COSMO_Area_square_ang 696.09

PM7_COSMO_Volue_cubic_ang 811.02

PM7_Electron_Affinity_ev -1.057

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 10.954

PM7_Global_Hardness_ev 5.477

PM7_Global_Softness_ev 0.18258170531312762

PM7_Chemical_Potential_ev -4.42

PM7_Electronigativity_ev 4.42

PM7_Back_Donation_Energy_ev -1.36925

PM7_Electrophilicity_ev 1.7834946138396932

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]octanamide

SMILES C(=O)(CCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O

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

InChI 1/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/f/h33H

InChI_3D 1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1

AuxInfo 1/1/N:8,7,12,11,15,14,18,17,19,20,21,22,23,24,25,16,26,27,13,28,9,10,29,30,31,5,1,32,3,2,4,6,33,39,40,34,41,37,36,38,42,35/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s29;s28;s30s31;s1s30;d1;s5s6;s2;s3;s4;s10;s31;s32;s6s29;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;s31;s32;s33;s36;s37;s38;s39;s40;s41;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3706,6.4437,0;7.4361,19.3312,0;-.7406,4.3694,0;-1.2132,2.441,0;-5.4323,6.0979,0;7.0904,18.3928,0;-1.6789,4.7151,0;-4.494,5.7522,0;6.7446,17.4545,0;-2.6173,5.0608,0;-3.5556,5.4065,0;6.3989,16.5161,0;6.0532,15.5778,0;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;.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;1.6577,6.5401,0;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;-6.5435,5.9745,0;-6.1978,6.9128,0;-6.8398,6.6165,0;7.9052,19.1583,0;6.9669,19.504,0;7.6089,19.8003,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-5.2594,6.5671,0;-5.6052,5.6288,0;6.6212,18.5657,0;7.5595,18.22,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-4.3211,6.2214,0;-4.6668,5.2831,0;6.2755,17.6273,0;7.2138,17.2816,0;-2.7901,4.5916,0;-2.4444,5.53,0;-3.3828,5.8757,0;-3.7285,4.9374,0;5.9298,16.689,0;6.8681,16.3433,0;5.584,15.7507,0;6.5224,15.4049,0;5.2383,14.8123,0;6.1767,14.4666,0;4.8926,13.874,0;5.831,13.5283,0;4.5469,12.9356,0;5.4852,12.5899,0;4.2012,11.9973,0;5.1395,11.6516,0;3.8555,11.059,0;4.7938,10.7132,0;3.5098,10.1206,0;4.4481,9.7749,0;3.164,9.1823,0;4.1024,8.8366,0;2.8183,8.2439,0;3.7567,7.8982,0;2.4726,7.3056,0;3.411,6.9599,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;3.0652,6.0215,0;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;1.5728,7.0329,0;3.2736,4.4176,0;

Duplicates ChEBI527437

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.sdf

Formula	C₃₂H₆₃NO₉
MW	605.85
InChIKey	PFXOKSFCNLTBGK-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	105
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	5.91
logP	3.8521
PSA	168.94
MR	165.967
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-506.40435
PM7_Total_Energy_ev	-7628.12993
PM7_Electronic_Energy_ev	-78502.27453
PM7_Dipole_Debye	5.91273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	1.057
PM7_COSMO_Area_square_ang	696.09
PM7_COSMO_Volue_cubic_ang	811.02
PM7_Electron_Affinity_ev	-1.057
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	10.954
PM7_Global_Hardness_ev	5.477
PM7_Global_Softness_ev	0.18258170531312762
PM7_Chemical_Potential_ev	-4.42
PM7_Electronigativity_ev	4.42
PM7_Back_Donation_Energy_ev	-1.36925
PM7_Electrophilicity_ev	1.7834946138396932
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]octanamide
SMILES	C(=O)(CCCCCCC)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCC)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/f/h33H
InChI_3D	1S/C32H63NO9/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-25(35)28(37)24(33-27(36)21-19-16-8-6-4-2)23-41-32-31(40)30(39)29(38)26(22-34)42-32/h24-26,28-32,34-35,37-40H,3-23H2,1-2H3,(H,33,36)/t24-,25+,26+,28-,29-,30-,31+,32-/m0/s1
AuxInfo	1/1/N:8,7,12,11,15,14,18,17,19,20,21,22,23,24,25,16,26,27,13,28,9,10,29,30,31,5,1,32,3,2,4,6,33,39,40,34,41,37,36,38,42,35/F:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s8;s9;s11;s12;s13;s14s16;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;;s29;s28;s30s31;s1s30;d1;s5s6;s2;s3;s4;s10;s31;s32;s6s29;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;s31;s32;s33;s36;s37;s38;s39;s40;s41;/rC:.1977,4.0237,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3706,6.4437,0;7.4361,19.3312,0;-.7406,4.3694,0;-1.2132,2.441,0;-5.4323,6.0979,0;7.0904,18.3928,0;-1.6789,4.7151,0;-4.494,5.7522,0;6.7446,17.4545,0;-2.6173,5.0608,0;-3.5556,5.4065,0;6.3989,16.5161,0;6.0532,15.5778,0;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;.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;1.6577,6.5401,0;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;-6.5435,5.9745,0;-6.1978,6.9128,0;-6.8398,6.6165,0;7.9052,19.1583,0;6.9669,19.504,0;7.6089,19.8003,0;-.9135,3.9002,0;-.5677,4.8385,0;-1.3861,2.9102,0;-.744,2.6139,0;-5.2594,6.5671,0;-5.6052,5.6288,0;6.6212,18.5657,0;7.5595,18.22,0;-1.8518,4.2459,0;-1.5061,5.1843,0;-4.3211,6.2214,0;-4.6668,5.2831,0;6.2755,17.6273,0;7.2138,17.2816,0;-2.7901,4.5916,0;-2.4444,5.53,0;-3.3828,5.8757,0;-3.7285,4.9374,0;5.9298,16.689,0;6.8681,16.3433,0;5.584,15.7507,0;6.5224,15.4049,0;5.2383,14.8123,0;6.1767,14.4666,0;4.8926,13.874,0;5.831,13.5283,0;4.5469,12.9356,0;5.4852,12.5899,0;4.2012,11.9973,0;5.1395,11.6516,0;3.8555,11.059,0;4.7938,10.7132,0;3.5098,10.1206,0;4.4481,9.7749,0;3.164,9.1823,0;4.1024,8.8366,0;2.8183,8.2439,0;3.7567,7.8982,0;2.4726,7.3056,0;3.411,6.9599,0;2.0281,3.2065,0;1.0898,3.5522,0;2.3738,4.1449,0;3.0652,6.0215,0;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;1.5728,7.0329,0;3.2736,4.4176,0;
Duplicates	ChEBI527437
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000527250-0000527499/ChEBI527437.sdf