CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192236 (105889)

Formula C₃₇H₆₆O₇

MW 622.92

InChIKey XHKLAUPULLMCQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 31

Unbranched_Chain 14

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.38

logP 7.6175

PSA 116.45

MR 181.814

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.39008

PM7_Total_Energy_ev -7504.91552

PM7_Electronic_Energy_ev -84994.52419

PM7_Dipole_Debye 7.13653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 678.63

PM7_COSMO_Volue_cubic_ang 892.74

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 2.86299924774323

OPENEYE_Name (2~{S})-2-methyl-4-[(2~{R},10~{R},13~{R})-2,10,13-trihydroxy-13-[(2~{R},5~{R})-5-[(~{Z},1~{R})-1-hydroxypentadec-4-enyl]tetrahydrofuran-2-yl]tridecyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCC(CCC(C2CCC(O2)C(CCC=CCCCCCCCCCC)O)O)O)O

Canonical_SMILES CCCCCCCCCC/C=CCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI 1/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3

InChI_3D 1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33+,34+,35+,36+/m0/s1

AuxInfo 1/0/N:12,11,16,19,21,23,24,22,20,17,14,4,25,27,26,5,29,28,15,32,31,18,33,30,6,7,1,13,8,2,37,36,34,35,9,10,3,44,43,41,42,38,39,40/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s6;s1;s6;s7;s8;;s2;s4;s5;s12;s14;s15;s16;s17;s19;s20;s21;s22s23;;s25;s25;s26;s27;;s28;s29;s30;s9s18;s10s30;s13s31;s32s33;d3;s3s8;s9s10;s34;s35;s36;s37;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;s41;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-12.6481,-6.6051,0;-13.235,-7.4148,0;-11.0928,-12.7306,0;-10.0968,-12.8355,0;.3118,.9518,0;-11.2979,-11.7519,0;-9.687,-11.9216,0;1.1884,2.4664,0;-16.7262,2.5255,0;-1.5903,-.8082,0;-13.0559,-5.6921,0;-12.8272,-8.3279,0;-16.3184,1.6125,0;-13.4637,-4.779,0;-12.4193,-9.241,0;-15.9106,.6994,0;-13.8716,-3.8659,0;-15.5028,-.2137,0;-14.2794,-2.9529,0;-15.095,-1.1267,0;-14.6872,-2.0398,0;-4.5346,-4.8495,0;-3.9457,-4.0412,0;-5.1234,-5.6577,0;-3.3569,-3.233,0;-5.7123,-6.466,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-6.3011,-7.2742,0;-7.4788,-8.8907,0;-12.0115,-10.154,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-6.89,-8.0825,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.4331,-11.2489,0;-12.9246,-10.5618,0;-7.8483,-11.096,0;-2.9874,-1.0276,0;-7.6982,-7.4936,0;.2934,-.4049,0;-12.1508,-6.6568,0;-13.7323,-7.3632,0;-11.0933,-13.2306,0;-11.5901,-12.7819,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;.7682,.7476,0;-11.7735,-11.906,0;-9.2545,-12.1725,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.1828,2.3216,0;-16.2697,2.7294,0;-16.9301,2.9821,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-13.5125,-5.896,0;-12.5994,-5.4882,0;-12.3706,-8.124,0;-13.2837,-8.5318,0;-15.8619,1.8164,0;-16.775,1.4086,0;-13.9203,-4.9829,0;-13.0072,-4.5751,0;-11.9628,-9.0371,0;-12.8759,-9.4449,0;-15.4541,.9033,0;-16.3671,.4955,0;-14.3281,-4.0698,0;-13.415,-3.662,0;-15.0463,-.0098,0;-15.9593,-.4176,0;-14.7359,-3.1568,0;-13.8228,-2.749,0;-14.6385,-.9228,0;-15.5515,-1.3306,0;-15.1437,-2.2437,0;-14.2306,-1.8359,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-11.555,-9.9501,0;-9.0606,-10.2128,0;-1.7751,-1.9109,0;-6.4858,-8.3769,0;-12.9763,-11.0592,0;-7.9012,-11.5932,0;-2.9345,-.5305,0;-7.6453,-6.9964,0;

Duplicates ChEBI192236

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.sdf

Formula	C₃₇H₆₆O₇
MW	622.92
InChIKey	XHKLAUPULLMCQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	31
Unbranched_Chain	14
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.38
logP	7.6175
PSA	116.45
MR	181.814
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.39008
PM7_Total_Energy_ev	-7504.91552
PM7_Electronic_Energy_ev	-84994.52419
PM7_Dipole_Debye	7.13653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	678.63
PM7_COSMO_Volue_cubic_ang	892.74
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	2.86299924774323
OPENEYE_Name	(2~{S})-2-methyl-4-[(2~{R},10~{R},13~{R})-2,10,13-trihydroxy-13-[(2~{R},5~{R})-5-[(~{Z},1~{R})-1-hydroxypentadec-4-enyl]tetrahydrofuran-2-yl]tridecyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCC(CCC(C2CCC(O2)C(CCC=CCCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCC/C=CCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI	1/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3
InChI_3D	1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33+,34+,35+,36+/m0/s1
AuxInfo	1/0/N:12,11,16,19,21,23,24,22,20,17,14,4,25,27,26,5,29,28,15,32,31,18,33,30,6,7,1,13,8,2,37,36,34,35,9,10,3,44,43,41,42,38,39,40/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s6;s1;s6;s7;s8;;s2;s4;s5;s12;s14;s15;s16;s17;s19;s20;s21;s22s23;;s25;s25;s26;s27;;s28;s29;s30;s9s18;s10s30;s13s31;s32s33;d3;s3s8;s9s10;s34;s35;s36;s37;s1;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s11;s12;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;s41;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-12.6481,-6.6051,0;-13.235,-7.4148,0;-11.0928,-12.7306,0;-10.0968,-12.8355,0;.3118,.9518,0;-11.2979,-11.7519,0;-9.687,-11.9216,0;1.1884,2.4664,0;-16.7262,2.5255,0;-1.5903,-.8082,0;-13.0559,-5.6921,0;-12.8272,-8.3279,0;-16.3184,1.6125,0;-13.4637,-4.779,0;-12.4193,-9.241,0;-15.9106,.6994,0;-13.8716,-3.8659,0;-15.5028,-.2137,0;-14.2794,-2.9529,0;-15.095,-1.1267,0;-14.6872,-2.0398,0;-4.5346,-4.8495,0;-3.9457,-4.0412,0;-5.1234,-5.6577,0;-3.3569,-3.233,0;-5.7123,-6.466,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-6.3011,-7.2742,0;-7.4788,-8.8907,0;-12.0115,-10.154,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-6.89,-8.0825,0;-2.2592,1.2604,0;-.5007,1.5426,0;-10.4331,-11.2489,0;-12.9246,-10.5618,0;-7.8483,-11.096,0;-2.9874,-1.0276,0;-7.6982,-7.4936,0;.2934,-.4049,0;-12.1508,-6.6568,0;-13.7323,-7.3632,0;-11.0933,-13.2306,0;-11.5901,-12.7819,0;-9.6215,-12.9909,0;-10.2013,-13.3245,0;.7682,.7476,0;-11.7735,-11.906,0;-9.2545,-12.1725,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.1828,2.3216,0;-16.2697,2.7294,0;-16.9301,2.9821,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-13.5125,-5.896,0;-12.5994,-5.4882,0;-12.3706,-8.124,0;-13.2837,-8.5318,0;-15.8619,1.8164,0;-16.775,1.4086,0;-13.9203,-4.9829,0;-13.0072,-4.5751,0;-11.9628,-9.0371,0;-12.8759,-9.4449,0;-15.4541,.9033,0;-16.3671,.4955,0;-14.3281,-4.0698,0;-13.415,-3.662,0;-15.0463,-.0098,0;-15.9593,-.4176,0;-14.7359,-3.1568,0;-13.8228,-2.749,0;-14.6385,-.9228,0;-15.5515,-1.3306,0;-15.1437,-2.2437,0;-14.2306,-1.8359,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-8.4718,-9.4045,0;-7.6635,-9.9934,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-11.555,-9.9501,0;-9.0606,-10.2128,0;-1.7751,-1.9109,0;-6.4858,-8.3769,0;-12.9763,-11.0592,0;-7.9012,-11.5932,0;-2.9345,-.5305,0;-7.6453,-6.9964,0;
Duplicates	ChEBI192236
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192236.sdf