CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190730_s0 (104634)

Formula C₃₇H₆₆O₈

MW 638.92

InChIKey NLPWJBKRWNLGRG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 112

Rotat_Bonds 32

Unbranched_Chain 9

Chiral_Centers 7

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.7

logP 7.0205

PSA 133.52

MR 182.488

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.27758

PM7_Total_Energy_ev -7800.65973

PM7_Electronic_Energy_ev -91862.54169

PM7_Dipole_Debye 7.39796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 641.44

PM7_COSMO_Volue_cubic_ang 897.63

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 9.334

PM7_Global_Hardness_ev 4.667

PM7_Global_Softness_ev 0.2142704092564817

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -1.16675

PM7_Electrophilicity_ev 2.978843904006857

OPENEYE_Name (2~{R})-4-[(2~{R},13~{S})-13-[(2~{S},5~{S})-5-[(1~{S},6~{S})-1,6-dihydroxypentadecyl]tetrahydrofuran-2-yl]-2,13-dihydroxy-8-oxo-tridecyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCC(CCCCCCCCC)O)O)O)O

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

InChI 1/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3

InChI_3D 1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3/t28-,30+,32-,33+,34+,35+,36+/m1/s1

AuxInfo 1/0/N:11,10,15,18,21,22,23,24,19,27,16,26,28,17,25,20,32,13,33,14,31,30,29,6,5,1,12,7,2,37,4,36,35,34,9,8,3,45,39,44,43,42,38,40,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s13;s14;s15;s16;s17;s18;s21;s22;s23;;s19;s24;s25;s20;s25;s26;s27;s28;s8s29;s9s30;s12s31;s32s33;d3;d4;s3s7;s8s9;s34;s35;s36;s37;s1;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;s44;s45;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-12.2132,-4.7742,0;-13.0802,-4.2728,0;.3118,.9518,0;-12.4244,-5.7516,0;-13.8266,-4.9407,0;1.1884,2.4664,0;-27.4804,-12.7915,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-6.7067,-6.3601,0;-26.6135,-12.293,0;-4.5346,-4.8495,0;-7.701,-6.2543,0;-25.7466,-11.7945,0;-3.9457,-4.0412,0;-8.6954,-6.1485,0;-24.8797,-11.2961,0;-24.0128,-10.7976,0;-23.1459,-10.2992,0;-22.279,-9.8007,0;-17.0775,-6.8099,0;-3.3569,-3.233,0;-21.412,-9.3022,0;-17.9444,-7.3084,0;-9.6898,-6.0426,0;-16.2106,-6.3115,0;-2.768,-2.4247,0;-20.5451,-8.8038,0;-18.8113,-7.8068,0;-10.6842,-5.9368,0;-15.3437,-5.813,0;-2.1792,-1.6165,0;-19.6782,-8.3053,0;-2.2592,1.2604,0;-5.3067,-7.38,0;-.5007,1.5426,0;-13.419,-5.8589,0;-10.79,-6.9312,0;-15.8421,-4.9461,0;-1.3709,-2.2053,0;-19.1798,-9.1722,0;.2934,-.4049,0;-12.0091,-4.3178,0;-11.7381,-4.9299,0;-13.451,-3.9374,0;-12.7857,-3.8688,0;.7682,.7476,0;-12.424,-6.2516,0;-14.1195,-4.5355,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-27.7297,-12.358,0;-27.2312,-13.2249,0;-27.9139,-13.0407,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-6.6537,-5.8629,0;-6.7596,-6.8573,0;-26.3643,-12.7265,0;-26.8627,-11.8595,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-7.6481,-5.7571,0;-7.754,-6.7515,0;-25.4974,-12.228,0;-25.9958,-11.3611,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-8.6425,-5.6513,0;-8.7483,-6.6457,0;-24.6305,-11.7295,0;-25.1289,-10.8626,0;-23.7635,-11.2311,0;-24.262,-10.3642,0;-22.8966,-10.7326,0;-23.3951,-9.8657,0;-22.0297,-10.2342,0;-22.5282,-9.3672,0;-16.8283,-7.2434,0;-17.3267,-6.3765,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-21.1628,-9.7357,0;-21.6613,-8.8688,0;-18.1936,-6.8749,0;-17.6952,-7.7418,0;-9.6369,-5.5454,0;-9.7427,-6.5398,0;-15.9613,-6.7449,0;-16.4598,-5.878,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-20.2959,-9.2372,0;-20.7944,-8.3703,0;-19.0605,-7.3734,0;-18.5621,-8.2403,0;-10.6313,-5.4396,0;-15.0944,-6.2465,0;-2.5833,-1.3221,0;-19.9275,-7.8719,0;-11.2471,-7.134,0;-15.5914,-4.5135,0;-.9139,-2.0026,0;-19.4305,-9.6048,0;

Duplicates ChEBI190730_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.sdf

Formula	C₃₇H₆₆O₈
MW	638.92
InChIKey	NLPWJBKRWNLGRG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	112
Rotat_Bonds	32
Unbranched_Chain	9
Chiral_Centers	7
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.7
logP	7.0205
PSA	133.52
MR	182.488
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.27758
PM7_Total_Energy_ev	-7800.65973
PM7_Electronic_Energy_ev	-91862.54169
PM7_Dipole_Debye	7.39796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	641.44
PM7_COSMO_Volue_cubic_ang	897.63
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	9.334
PM7_Global_Hardness_ev	4.667
PM7_Global_Softness_ev	0.2142704092564817
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-1.16675
PM7_Electrophilicity_ev	2.978843904006857
OPENEYE_Name	(2~{R})-4-[(2~{R},13~{S})-13-[(2~{S},5~{S})-5-[(1~{S},6~{S})-1,6-dihydroxypentadecyl]tetrahydrofuran-2-yl]-2,13-dihydroxy-8-oxo-tridecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCC(CCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCC[C@@H](CCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O)O
InChI	1/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3
InChI_3D	1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3/t28-,30+,32-,33+,34+,35+,36+/m1/s1
AuxInfo	1/0/N:11,10,15,18,21,22,23,24,19,27,16,26,28,17,25,20,32,13,33,14,31,30,29,6,5,1,12,7,2,37,4,36,35,34,9,8,3,45,39,44,43,42,38,40,41/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s13;s14;s15;s16;s17;s18;s21;s22;s23;;s19;s24;s25;s20;s25;s26;s27;s28;s8s29;s9s30;s12s31;s32s33;d3;d4;s3s7;s8s9;s34;s35;s36;s37;s1;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;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;s31;s32;s32;s33;s33;s34;s35;s36;s37;s42;s43;s44;s45;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-12.2132,-4.7742,0;-13.0802,-4.2728,0;.3118,.9518,0;-12.4244,-5.7516,0;-13.8266,-4.9407,0;1.1884,2.4664,0;-27.4804,-12.7915,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-6.7067,-6.3601,0;-26.6135,-12.293,0;-4.5346,-4.8495,0;-7.701,-6.2543,0;-25.7466,-11.7945,0;-3.9457,-4.0412,0;-8.6954,-6.1485,0;-24.8797,-11.2961,0;-24.0128,-10.7976,0;-23.1459,-10.2992,0;-22.279,-9.8007,0;-17.0775,-6.8099,0;-3.3569,-3.233,0;-21.412,-9.3022,0;-17.9444,-7.3084,0;-9.6898,-6.0426,0;-16.2106,-6.3115,0;-2.768,-2.4247,0;-20.5451,-8.8038,0;-18.8113,-7.8068,0;-10.6842,-5.9368,0;-15.3437,-5.813,0;-2.1792,-1.6165,0;-19.6782,-8.3053,0;-2.2592,1.2604,0;-5.3067,-7.38,0;-.5007,1.5426,0;-13.419,-5.8589,0;-10.79,-6.9312,0;-15.8421,-4.9461,0;-1.3709,-2.2053,0;-19.1798,-9.1722,0;.2934,-.4049,0;-12.0091,-4.3178,0;-11.7381,-4.9299,0;-13.451,-3.9374,0;-12.7857,-3.8688,0;.7682,.7476,0;-12.424,-6.2516,0;-14.1195,-4.5355,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-27.7297,-12.358,0;-27.2312,-13.2249,0;-27.9139,-13.0407,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-6.6537,-5.8629,0;-6.7596,-6.8573,0;-26.3643,-12.7265,0;-26.8627,-11.8595,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-7.6481,-5.7571,0;-7.754,-6.7515,0;-25.4974,-12.228,0;-25.9958,-11.3611,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-8.6425,-5.6513,0;-8.7483,-6.6457,0;-24.6305,-11.7295,0;-25.1289,-10.8626,0;-23.7635,-11.2311,0;-24.262,-10.3642,0;-22.8966,-10.7326,0;-23.3951,-9.8657,0;-22.0297,-10.2342,0;-22.5282,-9.3672,0;-16.8283,-7.2434,0;-17.3267,-6.3765,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-21.1628,-9.7357,0;-21.6613,-8.8688,0;-18.1936,-6.8749,0;-17.6952,-7.7418,0;-9.6369,-5.5454,0;-9.7427,-6.5398,0;-15.9613,-6.7449,0;-16.4598,-5.878,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-20.2959,-9.2372,0;-20.7944,-8.3703,0;-19.0605,-7.3734,0;-18.5621,-8.2403,0;-10.6313,-5.4396,0;-15.0944,-6.2465,0;-2.5833,-1.3221,0;-19.9275,-7.8719,0;-11.2471,-7.134,0;-15.5914,-4.5135,0;-.9139,-2.0026,0;-19.4305,-9.6048,0;
Duplicates	ChEBI190730_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190730_s0.sdf