CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190795_s0 (104684)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey GXZZLWVQYXFTJE-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 -389.41704

PM7_Total_Energy_ev -7505.22409

PM7_Electronic_Energy_ev -71979.21415

PM7_Dipole_Debye 6.39957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.385

PM7_COSMO_Area_square_ang 752.64

PM7_COSMO_Volue_cubic_ang 852.61

PM7_Electron_Affinity_ev 0.385

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 2.625165729705419

OPENEYE_Name (2~{S})-4-[(2~{R},11~{R})-2,11-dihydroxy-11-[(2~{R},5~{R})-5-[(2~{S},5~{R})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCCC)O)O)O

Canonical_SMILES CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O

InChI 1/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36+/m0/s1

AuxInfo 1/0/N:14,13,16,17,18,19,20,21,22,23,25,24,28,26,27,31,29,30,34,32,33,6,7,4,5,1,15,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;s20;s21;s22;;s24;s23;s24;s25;s26;s27;s28;s29;s30;s31;s11s32;s12s33;s15s34;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;-11.0389,-7.5589,0;-9.9151,-11.1141,0;-12.0349,-7.4539,0;-8.9191,-11.219,0;.3118,.9518,0;-10.8338,-8.5375,0;-10.1202,-10.1354,0;-12.4447,-8.3678,0;-8.5093,-10.3051,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-19.3637,-17.8647,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-5.1234,-5.6577,0;-4.5346,-4.8495,0;-15.2417,-12.207,0;-5.7123,-6.466,0;-3.9457,-4.0412,0;-14.6529,-11.3987,0;-6.3011,-7.2742,0;-3.3569,-3.233,0;-14.0641,-10.5905,0;-6.89,-8.0825,0;-2.768,-2.4247,0;-13.4752,-9.7823,0;-7.4788,-8.8907,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-11.6986,-9.0405,0;-9.2554,-9.6324,0;-14.2835,-9.1934,0;-6.6706,-9.4795,0;-1.3709,-2.2053,0;.2934,-.4049,0;-11.0384,-7.0589,0;-10.5416,-7.5076,0;-9.9156,-11.6141,0;-10.4124,-11.1654,0;-12.5102,-7.2985,0;-11.9304,-6.965,0;-8.4439,-11.3744,0;-9.0236,-11.708,0;.7682,.7476,0;-10.3582,-8.3834,0;-10.5958,-10.2895,0;-12.8772,-8.117,0;-8.0768,-10.556,0;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;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-15.057,-11.1043,0;-14.2488,-11.6932,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-14.4682,-10.2961,0;-13.6599,-10.8849,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-13.0711,-10.0767,0;-7.8829,-8.5963,0;-2.5833,-1.3221,0;-14.2305,-8.6962,0;-6.7235,-9.9767,0;-.9139,-2.0026,0;

Duplicates ChEBI190795_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	GXZZLWVQYXFTJE-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	-389.41704
PM7_Total_Energy_ev	-7505.22409
PM7_Electronic_Energy_ev	-71979.21415
PM7_Dipole_Debye	6.39957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.385
PM7_COSMO_Area_square_ang	752.64
PM7_COSMO_Volue_cubic_ang	852.61
PM7_Electron_Affinity_ev	0.385
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	2.625165729705419
OPENEYE_Name	(2~{S})-4-[(2~{R},11~{R})-2,11-dihydroxy-11-[(2~{R},5~{R})-5-[(2~{S},5~{R})-5-[(1~{S})-1-hydroxytridecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCCC(C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36+/m0/s1
AuxInfo	1/0/N:14,13,16,17,18,19,20,21,22,23,25,24,28,26,27,31,29,30,34,32,33,6,7,4,5,1,15,8,2,37,35,36,11,12,9,10,3,44,42,43,38,39,40,41/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4;s5;s1;s4;s5s9;s6;s7;s8;;s2;s14;s16;s17;s18;s19;s20;s21;s22;;s24;s23;s24;s25;s26;s27;s28;s29;s30;s31;s11s32;s12s33;s15s34;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;-11.0389,-7.5589,0;-9.9151,-11.1141,0;-12.0349,-7.4539,0;-8.9191,-11.219,0;.3118,.9518,0;-10.8338,-8.5375,0;-10.1202,-10.1354,0;-12.4447,-8.3678,0;-8.5093,-10.3051,0;1.1884,2.4664,0;-20.5414,-19.4812,0;-1.5903,-.8082,0;-19.9525,-18.673,0;-19.3637,-17.8647,0;-18.7748,-17.0565,0;-18.186,-16.2482,0;-17.5971,-15.44,0;-17.0083,-14.6317,0;-16.4194,-13.8235,0;-15.8306,-13.0152,0;-5.1234,-5.6577,0;-4.5346,-4.8495,0;-15.2417,-12.207,0;-5.7123,-6.466,0;-3.9457,-4.0412,0;-14.6529,-11.3987,0;-6.3011,-7.2742,0;-3.3569,-3.233,0;-14.0641,-10.5905,0;-6.89,-8.0825,0;-2.768,-2.4247,0;-13.4752,-9.7823,0;-7.4788,-8.8907,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-11.6986,-9.0405,0;-9.2554,-9.6324,0;-14.2835,-9.1934,0;-6.6706,-9.4795,0;-1.3709,-2.2053,0;.2934,-.4049,0;-11.0384,-7.0589,0;-10.5416,-7.5076,0;-9.9156,-11.6141,0;-10.4124,-11.1654,0;-12.5102,-7.2985,0;-11.9304,-6.965,0;-8.4439,-11.3744,0;-9.0236,-11.708,0;.7682,.7476,0;-10.3582,-8.3834,0;-10.5958,-10.2895,0;-12.8772,-8.117,0;-8.0768,-10.556,0;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;-20.3566,-18.3785,0;-19.5484,-18.9674,0;-19.7678,-17.5703,0;-18.9595,-18.1591,0;-19.1789,-16.762,0;-18.3707,-17.3509,0;-18.5901,-15.9538,0;-17.7819,-16.5426,0;-18.0013,-15.1455,0;-17.193,-15.7344,0;-17.4124,-14.3373,0;-16.6042,-14.9262,0;-16.8236,-13.5291,0;-16.0153,-14.1179,0;-16.2347,-12.7208,0;-15.4265,-13.3097,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-15.6459,-11.9126,0;-14.8376,-12.5014,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-15.057,-11.1043,0;-14.2488,-11.6932,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-14.4682,-10.2961,0;-13.6599,-10.8849,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-13.0711,-10.0767,0;-7.8829,-8.5963,0;-2.5833,-1.3221,0;-14.2305,-8.6962,0;-6.7235,-9.9767,0;-.9139,-2.0026,0;
Duplicates	ChEBI190795_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190795_s0.sdf