CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191633 (105411)

Formula C₃₅H₆₄O₈

MW 612.89

InChIKey ZPRYGZNEAVBQEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 108

Rotat_Bonds 31

Unbranched_Chain 12

Chiral_Centers 8

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 6.0321

PSA 136.68

MR 173.836

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.07487

PM7_Total_Energy_ev -7528.12046

PM7_Electronic_Energy_ev -91074.60785

PM7_Dipole_Debye 4.79095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 573.4

PM7_COSMO_Volue_cubic_ang 858.78

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.9786718817905258

OPENEYE_Name (2~{S})-4-[(2~{R},8~{R})-2,8-dihydroxy-9-[(2~{S},5~{S})-5-[(1~{S},4~{R},5~{R})-1,4,5-trihydroxyheptadecyl]tetrahydrofuran-2-yl]nonyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCC(CC2CCC(O2)C(CCC(C(CCCCCCCCCCCC)O)O)O)O)O

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

InChI 1/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3

InChI_3D 1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1

AuxInfo 1/0/N:10,9,13,14,15,16,17,18,19,20,21,22,24,25,23,27,28,29,4,30,26,5,1,11,12,6,2,32,33,7,34,35,31,8,3,40,41,42,43,39,36,37,38/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;s22;;s24;s25;s23;s26;s8s26;s11s27;s12s28;s29;s30s34;d3;s3s6;s7s8;s31;s32;s33;s34;s35;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;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;s30;s31;s32;s33;s34;s35;s39;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.0783,-9.3537,0;-7.6734,-10.2698,0;.3118,.9518,0;-7.3316,-8.6886,0;-6.6768,-10.1702,0;1.1884,2.4664,0;10.9688,-12.0926,0;-1.5903,-.8082,0;-6.3011,-7.2742,0;9.9747,-11.9843,0;8.9805,-11.876,0;7.9864,-11.7677,0;6.9923,-11.6594,0;5.9982,-11.5511,0;5.0041,-11.4428,0;4.0099,-11.3345,0;3.0158,-11.2262,0;2.0217,-11.1179,0;-3.9457,-4.0412,0;1.0276,-11.0096,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-3.943,-10.468,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;.0335,-10.9013,0;-2.9489,-10.5763,0;-4.9371,-10.3597,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-.9606,-10.793,0;-1.9548,-10.6846,0;-2.2592,1.2604,0;-.5007,1.5426,0;-6.4649,-9.1882,0;-5.0454,-11.3538,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;-.8523,-9.7988,0;-2.0631,-11.6788,0;.2934,-.4049,0;-8.5122,-9.6022,0;-8.3703,-8.9479,0;-7.5716,-10.7593,0;-8.1495,-10.4226,0;.7682,.7476,0;-7.7021,-8.3528,0;-6.6791,-10.6702,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;10.9146,-12.5897,0;11.0229,-11.5956,0;11.4658,-12.1468,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;10.0288,-11.4873,0;9.9205,-12.4814,0;9.0347,-11.379,0;8.9264,-12.3731,0;8.0406,-11.2707,0;7.9323,-12.2648,0;7.0465,-11.1623,0;6.9381,-12.1565,0;6.0523,-11.054,0;5.944,-12.0482,0;5.0582,-10.9457,0;4.9499,-11.9399,0;4.0641,-10.8374,0;3.9558,-11.8315,0;3.07,-10.7291,0;2.9617,-11.7232,0;2.0759,-10.6208,0;1.9676,-11.6149,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;1.0817,-10.5125,0;.9734,-11.5066,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-3.8888,-9.971,0;-3.9971,-10.9651,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;.0876,-10.4042,0;-.0207,-11.3983,0;-3.003,-11.0734,0;-2.8947,-10.0793,0;-4.883,-9.8627,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-1.0148,-11.29,0;-1.9006,-10.1876,0;-5.503,-11.5555,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;-.3948,-9.5972,0;-2.5206,-11.8804,0;

Duplicates ChEBI191633

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.sdf

Formula	C₃₅H₆₄O₈
MW	612.89
InChIKey	ZPRYGZNEAVBQEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	108
Rotat_Bonds	31
Unbranched_Chain	12
Chiral_Centers	8
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	6.0321
PSA	136.68
MR	173.836
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.07487
PM7_Total_Energy_ev	-7528.12046
PM7_Electronic_Energy_ev	-91074.60785
PM7_Dipole_Debye	4.79095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	573.4
PM7_COSMO_Volue_cubic_ang	858.78
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.9786718817905258
OPENEYE_Name	(2~{S})-4-[(2~{R},8~{R})-2,8-dihydroxy-9-[(2~{S},5~{S})-5-[(1~{S},4~{R},5~{R})-1,4,5-trihydroxyheptadecyl]tetrahydrofuran-2-yl]nonyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCC(CC2CCC(O2)C(CCC(C(CCCCCCCCCCCC)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O
InChI	1/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3
InChI_3D	1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1
AuxInfo	1/0/N:10,9,13,14,15,16,17,18,19,20,21,22,24,25,23,27,28,29,4,30,26,5,1,11,12,6,2,32,33,7,34,35,31,8,3,40,41,42,43,39,36,37,38/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s7;s10;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;s22;;s24;s25;s23;s26;s8s26;s11s27;s12s28;s29;s30s34;d3;s3s6;s7s8;s31;s32;s33;s34;s35;s1;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;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;s30;s31;s32;s33;s34;s35;s39;s40;s41;s42;s43;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.0783,-9.3537,0;-7.6734,-10.2698,0;.3118,.9518,0;-7.3316,-8.6886,0;-6.6768,-10.1702,0;1.1884,2.4664,0;10.9688,-12.0926,0;-1.5903,-.8082,0;-6.3011,-7.2742,0;9.9747,-11.9843,0;8.9805,-11.876,0;7.9864,-11.7677,0;6.9923,-11.6594,0;5.9982,-11.5511,0;5.0041,-11.4428,0;4.0099,-11.3345,0;3.0158,-11.2262,0;2.0217,-11.1179,0;-3.9457,-4.0412,0;1.0276,-11.0096,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-3.943,-10.468,0;-2.768,-2.4247,0;-5.1234,-5.6577,0;.0335,-10.9013,0;-2.9489,-10.5763,0;-4.9371,-10.3597,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-.9606,-10.793,0;-1.9548,-10.6846,0;-2.2592,1.2604,0;-.5007,1.5426,0;-6.4649,-9.1882,0;-5.0454,-11.3538,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;-.8523,-9.7988,0;-2.0631,-11.6788,0;.2934,-.4049,0;-8.5122,-9.6022,0;-8.3703,-8.9479,0;-7.5716,-10.7593,0;-8.1495,-10.4226,0;.7682,.7476,0;-7.7021,-8.3528,0;-6.6791,-10.6702,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;10.9146,-12.5897,0;11.0229,-11.5956,0;11.4658,-12.1468,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;10.0288,-11.4873,0;9.9205,-12.4814,0;9.0347,-11.379,0;8.9264,-12.3731,0;8.0406,-11.2707,0;7.9323,-12.2648,0;7.0465,-11.1623,0;6.9381,-12.1565,0;6.0523,-11.054,0;5.944,-12.0482,0;5.0582,-10.9457,0;4.9499,-11.9399,0;4.0641,-10.8374,0;3.9558,-11.8315,0;3.07,-10.7291,0;2.9617,-11.7232,0;2.0759,-10.6208,0;1.9676,-11.6149,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;1.0817,-10.5125,0;.9734,-11.5066,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-3.8888,-9.971,0;-3.9971,-10.9651,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;.0876,-10.4042,0;-.0207,-11.3983,0;-3.003,-11.0734,0;-2.8947,-10.0793,0;-4.883,-9.8627,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-1.0148,-11.29,0;-1.9006,-10.1876,0;-5.503,-11.5555,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;-.3948,-9.5972,0;-2.5206,-11.8804,0;
Duplicates	ChEBI191633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191633.sdf