CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9246 (4191)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey DAEFUOXKPZLQMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 112

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.48

logP 7.8579

PSA 105.45

MR 180.097

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.76423

PM7_Total_Energy_ev -7505.04976

PM7_Electronic_Energy_ev -84940.23342

PM7_Dipole_Debye 5.00234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 669.01

PM7_COSMO_Volue_cubic_ang 881.29

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.869

PM7_Electronigativity_ev 4.869

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.688496371059197

OPENEYE_Name (2~{S})-4-[(13~{R})-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{S},5~{S})-1,5-dihydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-13-hydroxy-tridecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCC(CCCCCC)O)O)O

Canonical_SMILES CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O

InChI 1/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1

AuxInfo 1/0/N:14,13,16,18,20,23,24,22,25,21,26,19,27,17,29,28,30,15,33,34,31,32,6,7,4,5,1,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s20;;s28;s30;s29;s30;s11s31;s12s32;s33s34;d3;s3s8;s9s11;s10s12;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s36;s37;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.0928,-12.7306,0;-12.2166,-9.1754,0;-10.0968,-12.8355,0;-13.2126,-9.0704,0;.3118,.9518,0;-11.2979,-11.7519,0;-12.0115,-10.154,0;-9.687,-11.9216,0;-13.6224,-9.9843,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-2.1792,-1.6165,0;-19.3637,-17.8647,0;-2.768,-2.4247,0;-18.7748,-17.0565,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-6.3011,-7.2742,0;-6.89,-8.0825,0;-7.4788,-8.8907,0;-18.186,-16.2482,0;-15.8306,-13.0152,0;-8.0677,-9.6989,0;-15.2417,-12.207,0;-17.5971,-15.44,0;-16.4194,-13.8235,0;-8.6565,-10.5072,0;-14.6529,-11.3988,0;-17.0083,-14.6317,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.4331,-11.2489,0;-12.8763,-10.657,0;-7.8483,-11.096,0;-15.4611,-10.8099,0;-16.2,-15.2206,0;.2934,-.4049,0;-11.0933,-13.2306,0;-11.5901,-12.7819,0;-12.2161,-8.6754,0;-11.7193,-9.1241,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;-13.6878,-8.915,0;-13.1081,-8.5815,0;.7682,.7476,0;-11.7735,-11.906,0;-11.5359,-9.9999,0;-9.2545,-12.1725,0;-14.0549,-9.7335,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.1372,-19.7756,0;-20.9455,-19.1868,0;-20.8358,-19.8853,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-19.5484,-18.9674,0;-20.3566,-18.3785,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-18.9595,-18.1591,0;-19.7678,-17.5703,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-18.3707,-17.3509,0;-19.1789,-16.7621,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-17.7818,-16.5427,0;-18.5901,-15.9538,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-14.8376,-12.5014,0;-15.6459,-11.9126,0;-17.193,-15.7344,0;-18.0012,-15.1456,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-9.0606,-10.2128,0;-14.2488,-11.6932,0;-17.4124,-14.3373,0;-7.9012,-11.5932,0;-15.4082,-10.3127,0;-16.2529,-15.7178,0;

Duplicates ChEBI9246

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	DAEFUOXKPZLQMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	112
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.48
logP	7.8579
PSA	105.45
MR	180.097
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.76423
PM7_Total_Energy_ev	-7505.04976
PM7_Electronic_Energy_ev	-84940.23342
PM7_Dipole_Debye	5.00234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	669.01
PM7_COSMO_Volue_cubic_ang	881.29
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.869
PM7_Electronigativity_ev	4.869
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.688496371059197
OPENEYE_Name	(2~{S})-4-[(13~{R})-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{S},5~{S})-1,5-dihydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-13-hydroxy-tridecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCC(CCCCCC)O)O)O
Canonical_SMILES	CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O
InChI	1/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1
AuxInfo	1/0/N:14,13,16,18,20,23,24,22,25,21,26,19,27,17,29,28,30,15,33,34,31,32,6,7,4,5,1,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s20;;s28;s30;s29;s30;s11s31;s12s32;s33s34;d3;s3s8;s9s11;s10s12;s35;s36;s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;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;s36;s37;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.0928,-12.7306,0;-12.2166,-9.1754,0;-10.0968,-12.8355,0;-13.2126,-9.0704,0;.3118,.9518,0;-11.2979,-11.7519,0;-12.0115,-10.154,0;-9.687,-11.9216,0;-13.6224,-9.9843,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-2.1792,-1.6165,0;-19.3637,-17.8647,0;-2.768,-2.4247,0;-18.7748,-17.0565,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-6.3011,-7.2742,0;-6.89,-8.0825,0;-7.4788,-8.8907,0;-18.186,-16.2482,0;-15.8306,-13.0152,0;-8.0677,-9.6989,0;-15.2417,-12.207,0;-17.5971,-15.44,0;-16.4194,-13.8235,0;-8.6565,-10.5072,0;-14.6529,-11.3988,0;-17.0083,-14.6317,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.4331,-11.2489,0;-12.8763,-10.657,0;-7.8483,-11.096,0;-15.4611,-10.8099,0;-16.2,-15.2206,0;.2934,-.4049,0;-11.0933,-13.2306,0;-11.5901,-12.7819,0;-12.2161,-8.6754,0;-11.7193,-9.1241,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;-13.6878,-8.915,0;-13.1081,-8.5815,0;.7682,.7476,0;-11.7735,-11.906,0;-11.5359,-9.9999,0;-9.2545,-12.1725,0;-14.0549,-9.7335,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-20.1372,-19.7756,0;-20.9455,-19.1868,0;-20.8358,-19.8853,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-19.5484,-18.9674,0;-20.3566,-18.3785,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-18.9595,-18.1591,0;-19.7678,-17.5703,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-18.3707,-17.3509,0;-19.1789,-16.7621,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-17.7818,-16.5427,0;-18.5901,-15.9538,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-14.8376,-12.5014,0;-15.6459,-11.9126,0;-17.193,-15.7344,0;-18.0012,-15.1456,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-9.0606,-10.2128,0;-14.2488,-11.6932,0;-17.4124,-14.3373,0;-7.9012,-11.5932,0;-15.4082,-10.3127,0;-16.2529,-15.7178,0;
Duplicates	ChEBI9246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9246.sdf