CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9916 (4537)

Formula C₃₉H₆₈O₇

MW 648.96

InChIKey JQOYPOSGHDJFLI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 116

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 7

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.54

logP 9.4579

PSA 91.29

MR 188.673

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.68509

PM7_Total_Energy_ev -7778.02367

PM7_Electronic_Energy_ev -91253.86194

PM7_Dipole_Debye 5.86905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 696.64

PM7_COSMO_Volue_cubic_ang 928.27

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.907

PM7_Global_Hardness_ev 4.4535

PM7_Global_Softness_ev 0.22454249466711576

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.113375

PM7_Electrophilicity_ev 2.6643664814191084

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

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)OC(=O)C)O

Canonical_SMILES CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC(=O)C

InChI 1/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3

InChI_3D 1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1

AuxInfo 1/0/N:16,15,14,18,20,22,24,26,27,28,25,29,23,31,30,21,32,33,19,34,35,17,36,37,7,5,8,6,1,9,4,2,38,12,39,13,10,11,3,41,45,40,42,46,43,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s1;s5;s6s10;s7;s8;s4;s9;;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s28;s26;s29;s31;s30;s32;s33;s34;s35;s12s36;s13s37;d3;d4;s3s9;s10s12;s11s13;s38;s4s39;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;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;s45;/rC:;-1.0015,0,0;-1.308,.9518,0;-15.1861,-10.6879,0;-10.6511,-12.1244,0;-11.4691,-9.254,0;-9.6551,-12.2293,0;-12.4651,-9.1491,0;.3118,.9518,0;-10.8562,-11.1457,0;-11.264,-10.2327,0;-9.2453,-11.3154,0;-12.8749,-10.0629,0;-15.9943,-10.099,0;1.1884,2.4664,0;-19.3522,-18.9536,0;-1.5903,-.8082,0;-18.7634,-18.1454,0;-2.1792,-1.6165,0;-18.1745,-17.3372,0;-2.768,-2.4247,0;-17.5857,-16.5289,0;-3.3569,-3.233,0;-16.9968,-15.7207,0;-3.9457,-4.0412,0;-16.408,-14.9124,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-15.8191,-14.1042,0;-6.3011,-7.2742,0;-6.89,-8.0825,0;-15.2303,-13.2959,0;-7.4788,-8.8907,0;-14.6415,-12.4877,0;-8.0676,-9.6989,0;-14.0526,-11.6794,0;-8.6565,-10.5072,0;-13.4638,-10.8712,0;-2.2592,1.2604,0;-15.2919,-11.6823,0;-.5007,1.5426,0;-9.9915,-10.6428,0;-12.1288,-10.7356,0;-7.8482,-11.096,0;-14.272,-10.2823,0;.2934,-.4049,0;-10.6517,-12.6244,0;-11.1485,-12.1757,0;-11.4686,-8.754,0;-10.9718,-9.2027,0;-9.1799,-12.3847,0;-9.7596,-12.7183,0;-12.9404,-8.9937,0;-12.3606,-8.6601,0;.7682,.7476,0;-11.3319,-11.2998,0;-10.7884,-10.0786,0;-8.8128,-11.5663,0;-13.3074,-9.8121,0;-16.2888,-10.5032,0;-15.6999,-9.6949,0;-16.3985,-9.8046,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-19.7563,-18.6592,0;-18.9481,-19.2481,0;-19.6466,-19.3578,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-18.3593,-18.4398,0;-19.1675,-17.851,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-17.7704,-17.6316,0;-18.5787,-17.0427,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-17.1816,-16.8233,0;-17.9898,-16.2345,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-16.5927,-16.0151,0;-17.401,-15.4262,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-16.0039,-15.2068,0;-16.8121,-14.618,0;-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;-15.415,-14.3986,0;-16.2233,-13.8097,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-14.8262,-13.5903,0;-15.6344,-13.0015,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-14.2373,-12.7821,0;-15.0456,-12.1933,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-13.6485,-11.9739,0;-14.4567,-11.385,0;-9.0606,-10.2128,0;-13.0596,-11.1656,0;-7.9012,-11.5932,0;

Duplicates ChEBI9916

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.sdf

Formula	C₃₉H₆₈O₇
MW	648.96
InChIKey	JQOYPOSGHDJFLI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	116
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	7
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.54
logP	9.4579
PSA	91.29
MR	188.673
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.68509
PM7_Total_Energy_ev	-7778.02367
PM7_Electronic_Energy_ev	-91253.86194
PM7_Dipole_Debye	5.86905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	696.64
PM7_COSMO_Volue_cubic_ang	928.27
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.907
PM7_Global_Hardness_ev	4.4535
PM7_Global_Softness_ev	0.22454249466711576
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.113375
PM7_Electrophilicity_ev	2.6643664814191084
OPENEYE_Name	[(1~{S})-1-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-hydroxy-13-[(2~{S})-2-methyl-5-oxo-2~{H}-furan-4-yl]tridecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl] acetate
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCC)OC(=O)C)O
Canonical_SMILES	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC(=O)C
InChI	1/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3
InChI_3D	1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1
AuxInfo	1/0/N:16,15,14,18,20,22,24,26,27,28,25,29,23,31,30,21,32,33,19,34,35,17,36,37,7,5,8,6,1,9,4,2,38,12,39,13,10,11,3,41,45,40,42,46,43,44/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s6;s1;s5;s6s10;s7;s8;s4;s9;;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s28;s26;s29;s31;s30;s32;s33;s34;s35;s12s36;s13s37;d3;d4;s3s9;s10s12;s11s13;s38;s4s39;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;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;s45;/rC:;-1.0015,0,0;-1.308,.9518,0;-15.1861,-10.6879,0;-10.6511,-12.1244,0;-11.4691,-9.254,0;-9.6551,-12.2293,0;-12.4651,-9.1491,0;.3118,.9518,0;-10.8562,-11.1457,0;-11.264,-10.2327,0;-9.2453,-11.3154,0;-12.8749,-10.0629,0;-15.9943,-10.099,0;1.1884,2.4664,0;-19.3522,-18.9536,0;-1.5903,-.8082,0;-18.7634,-18.1454,0;-2.1792,-1.6165,0;-18.1745,-17.3372,0;-2.768,-2.4247,0;-17.5857,-16.5289,0;-3.3569,-3.233,0;-16.9968,-15.7207,0;-3.9457,-4.0412,0;-16.408,-14.9124,0;-4.5346,-4.8495,0;-5.1234,-5.6577,0;-5.7123,-6.466,0;-15.8191,-14.1042,0;-6.3011,-7.2742,0;-6.89,-8.0825,0;-15.2303,-13.2959,0;-7.4788,-8.8907,0;-14.6415,-12.4877,0;-8.0676,-9.6989,0;-14.0526,-11.6794,0;-8.6565,-10.5072,0;-13.4638,-10.8712,0;-2.2592,1.2604,0;-15.2919,-11.6823,0;-.5007,1.5426,0;-9.9915,-10.6428,0;-12.1288,-10.7356,0;-7.8482,-11.096,0;-14.272,-10.2823,0;.2934,-.4049,0;-10.6517,-12.6244,0;-11.1485,-12.1757,0;-11.4686,-8.754,0;-10.9718,-9.2027,0;-9.1799,-12.3847,0;-9.7596,-12.7183,0;-12.9404,-8.9937,0;-12.3606,-8.6601,0;.7682,.7476,0;-11.3319,-11.2998,0;-10.7884,-10.0786,0;-8.8128,-11.5663,0;-13.3074,-9.8121,0;-16.2888,-10.5032,0;-15.6999,-9.6949,0;-16.3985,-9.8046,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-19.7563,-18.6592,0;-18.9481,-19.2481,0;-19.6466,-19.3578,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-18.3593,-18.4398,0;-19.1675,-17.851,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-17.7704,-17.6316,0;-18.5787,-17.0427,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-17.1816,-16.8233,0;-17.9898,-16.2345,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-16.5927,-16.0151,0;-17.401,-15.4262,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-16.0039,-15.2068,0;-16.8121,-14.618,0;-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;-15.415,-14.3986,0;-16.2233,-13.8097,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-14.8262,-13.5903,0;-15.6344,-13.0015,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-14.2373,-12.7821,0;-15.0456,-12.1933,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-13.6485,-11.9739,0;-14.4567,-11.385,0;-9.0606,-10.2128,0;-13.0596,-11.1656,0;-7.9012,-11.5932,0;
Duplicates	ChEBI9916
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9916.sdf