CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183618_s0 (98421)

Formula C₃₆H₆₂O₈

MW 622.88

InChIKey LSLPYJYSYKQINA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 24

Unbranched_Chain 10

Chiral_Centers 10

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.67

logP 6.455

PSA 114.68

MR 174.261

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.85115

PM7_Total_Energy_ev -7623.07686

PM7_Electronic_Energy_ev -95083.98892

PM7_Dipole_Debye 7.3002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 559.72

PM7_COSMO_Volue_cubic_ang 863.3

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.971

PM7_Global_Hardness_ev 4.4855

PM7_Global_Softness_ev 0.22294058633374206

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -1.121375

PM7_Electrophilicity_ev 2.7795164697358152

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

SMILES C1=C(C(=O)OC1C)CC(CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C4CCC(O4)C(CCCCC)O)O)O

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

InChI 1/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3

InChI_3D 1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3/t25-,27-,28+,29+,30-,31-,32-,33-,34-,35+/m1/s1

AuxInfo 1/0/N:18,17,20,21,23,22,25,24,27,26,28,30,29,33,31,32,8,9,6,7,4,5,1,19,10,2,36,34,35,15,16,13,14,11,12,3,44,42,43,37,38,40,41,39/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s6;s7;s1;s4;s5;s6s11;s7s12;s8;s9;s10;;s2;s18;s20;;s22;s22;s23;s24;s25;s21;s26;s27;s28;s29;s30;s15s31;s16s32;s19s33;d3;s3s10;s11s12;s13s15;s14s16;s34;s35;s36;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.3775,-16.6357,0;-9.2434,-16.1325,0;-5.8656,-16.716,0;-10.0261,-13.5077,0;-4.9997,-17.2192,0;-10.4313,-12.5918,0;.3118,.9518,0;-7.6343,-15.9668,0;-9.0348,-15.1529,0;-6.6088,-17.3849,0;-9.0317,-13.4029,0;-5.2084,-18.1988,0;-9.687,-11.9216,0;1.1884,2.4664,0;-5.2204,-24.9488,0;-1.5903,-.8082,0;-5.2186,-23.9488,0;-5.2168,-22.9488,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-6.3011,-7.2742,0;-4.5346,-4.8495,0;-6.89,-8.0825,0;-3.9457,-4.0412,0;-5.215,-21.9488,0;-7.4788,-8.8907,0;-3.3569,-3.233,0;-5.2132,-20.9488,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-5.2115,-19.9488,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.0354,-15.0504,0;-6.2077,-18.3013,0;-8.818,-12.4256,0;-4.2115,-19.9505,0;-9.4647,-9.9183,0;-1.3709,-2.2053,0;.2934,-.4049,0;-8.6722,-17.0397,0;-8.0063,-16.9707,0;-9.7188,-15.9774,0;-9.4477,-16.5889,0;-5.5709,-16.312,0;-6.2368,-16.381,0;-10.5019,-13.6615,0;-9.9224,-13.9968,0;-4.5244,-17.3743,0;-4.7954,-16.7628,0;-10.7248,-12.1871,0;-10.8647,-12.8411,0;.7682,.7476,0;-7.2002,-15.7187,0;-9.532,-15.1001,0;-7.0429,-17.633,0;-8.5346,-13.4571,0;-4.7112,-18.2516,0;-10.0583,-11.5868,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-5.7204,-24.9479,0;-4.7204,-24.9496,0;-5.2212,-25.4488,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-4.7186,-23.9497,0;-5.7186,-23.9479,0;-4.7168,-22.9497,0;-5.7168,-22.9479,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.715,-21.9497,0;-5.715,-21.9479,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-5.7132,-20.9479,0;-4.7132,-20.9497,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-5.7115,-19.9479,0;-8.2524,-10.8016,0;-2.5833,-1.3221,0;-3.9607,-19.518,0;-9.9218,-10.1211,0;-.9139,-2.0026,0;

Duplicates ChEBI183618_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.sdf

Formula	C₃₆H₆₂O₈
MW	622.88
InChIKey	LSLPYJYSYKQINA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	24
Unbranched_Chain	10
Chiral_Centers	10
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.67
logP	6.455
PSA	114.68
MR	174.261
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.85115
PM7_Total_Energy_ev	-7623.07686
PM7_Electronic_Energy_ev	-95083.98892
PM7_Dipole_Debye	7.3002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	559.72
PM7_COSMO_Volue_cubic_ang	863.3
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.971
PM7_Global_Hardness_ev	4.4855
PM7_Global_Softness_ev	0.22294058633374206
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-1.121375
PM7_Electrophilicity_ev	2.7795164697358152
OPENEYE_Name	(2~{R})-4-[(2~{R},13~{S})-2,13-dihydroxy-13-[(2~{R},5~{R})-5-[(2~{S},5~{R})-5-[(2~{R},5~{R})-5-[(1~{S})-1-hydroxyhexyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCCCCCCC(C2CCC(O2)C3CCC(O3)C4CCC(O4)C(CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@H](CCCCCCCCCC[C@H](CC1=C[C@H](OC1=O)C)O)O)O
InChI	1/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3
InChI_3D	1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3/t25-,27-,28+,29+,30-,31-,32-,33-,34-,35+/m1/s1
AuxInfo	1/0/N:18,17,20,21,23,22,25,24,27,26,28,30,29,33,31,32,8,9,6,7,4,5,1,19,10,2,36,34,35,15,16,13,14,11,12,3,44,42,43,37,38,40,41,39/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;;s6;s7;s1;s4;s5;s6s11;s7s12;s8;s9;s10;;s2;s18;s20;;s22;s22;s23;s24;s25;s21;s26;s27;s28;s29;s30;s15s31;s16s32;s19s33;d3;s3s10;s11s12;s13s15;s14s16;s34;s35;s36;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-8.3775,-16.6357,0;-9.2434,-16.1325,0;-5.8656,-16.716,0;-10.0261,-13.5077,0;-4.9997,-17.2192,0;-10.4313,-12.5918,0;.3118,.9518,0;-7.6343,-15.9668,0;-9.0348,-15.1529,0;-6.6088,-17.3849,0;-9.0317,-13.4029,0;-5.2084,-18.1988,0;-9.687,-11.9216,0;1.1884,2.4664,0;-5.2204,-24.9488,0;-1.5903,-.8082,0;-5.2186,-23.9488,0;-5.2168,-22.9488,0;-5.7123,-6.466,0;-5.1234,-5.6577,0;-6.3011,-7.2742,0;-4.5346,-4.8495,0;-6.89,-8.0825,0;-3.9457,-4.0412,0;-5.215,-21.9488,0;-7.4788,-8.8907,0;-3.3569,-3.233,0;-5.2132,-20.9488,0;-8.0677,-9.6989,0;-2.768,-2.4247,0;-5.2115,-19.9488,0;-8.6565,-10.5072,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-.5007,1.5426,0;-8.0354,-15.0504,0;-6.2077,-18.3013,0;-8.818,-12.4256,0;-4.2115,-19.9505,0;-9.4647,-9.9183,0;-1.3709,-2.2053,0;.2934,-.4049,0;-8.6722,-17.0397,0;-8.0063,-16.9707,0;-9.7188,-15.9774,0;-9.4477,-16.5889,0;-5.5709,-16.312,0;-6.2368,-16.381,0;-10.5019,-13.6615,0;-9.9224,-13.9968,0;-4.5244,-17.3743,0;-4.7954,-16.7628,0;-10.7248,-12.1871,0;-10.8647,-12.8411,0;.7682,.7476,0;-7.2002,-15.7187,0;-9.532,-15.1001,0;-7.0429,-17.633,0;-8.5346,-13.4571,0;-4.7112,-18.2516,0;-10.0583,-11.5868,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-5.7204,-24.9479,0;-4.7204,-24.9496,0;-5.2212,-25.4488,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-4.7186,-23.9497,0;-5.7186,-23.9479,0;-4.7168,-22.9497,0;-5.7168,-22.9479,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-5.897,-7.5686,0;-6.7052,-6.9798,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-6.4858,-8.3769,0;-7.2941,-7.788,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.715,-21.9497,0;-5.715,-21.9479,0;-7.0747,-9.1851,0;-7.8829,-8.5963,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-5.7132,-20.9479,0;-4.7132,-20.9497,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-5.7115,-19.9479,0;-8.2524,-10.8016,0;-2.5833,-1.3221,0;-3.9607,-19.518,0;-9.9218,-10.1211,0;-.9139,-2.0026,0;
Duplicates	ChEBI183618_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183618_s0.sdf