CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188036 (102398)

Formula C₃₅H₆₀O₂

MW 512.86

InChIKey GTXRLWWQVRDMLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 26

Unbranched_Chain 30

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 11.79

logP 11.5189

PSA 26.3

MR 167.634

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.27925

PM7_Total_Energy_ev -5700.70283

PM7_Electronic_Energy_ev -66531.91719

PM7_Dipole_Debye 4.52837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 562.9

PM7_COSMO_Volue_cubic_ang 791.24

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.962

PM7_Global_Hardness_ev 4.481

PM7_Global_Softness_ev 0.2231644722160232

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.12025

PM7_Electrophilicity_ev 2.5644316000892657

OPENEYE_Name (2~{S})-2-methyl-4-[(9~{Z},13~{Z},17~{Z})-triaconta-9,13,17-trienyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCC=CCCC=CCCC=CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC/C=CCC/C=CCC/C=CCCCCCCCCC1=C[C@@H](OC1=O)C

InChI 1/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3

InChI_3D 1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-/t33-/m0/s1

AuxInfo 1/0/N:12,11,20,24,28,32,34,35,33,31,27,23,19,9,7,17,15,5,4,14,16,6,8,18,22,26,30,29,25,21,13,1,10,2,3,36,37/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;w6;w7;s1;s10;;s2;s4;s5;s6s14;s7s15;s8;s9;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27;s28;s31;s32;s33s34;d3;s3s10;s1;s4;s5;s6;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;s34;s35;s35;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.062,-9.5931,0;-8.6565,-10.5072,0;-7.2955,-7.1684,0;-10.423,-12.9319,0;-6.3011,-7.2742,0;-10.0175,-13.846,0;.3118,.9518,0;1.1884,2.4664,0;-17.0837,-23.5449,0;-1.5903,-.8082,0;-8.4732,-8.7849,0;-9.2453,-11.3154,0;-7.8843,-7.9766,0;-9.8342,-12.1237,0;-5.7123,-6.466,0;-10.6063,-14.6542,0;-16.4948,-22.7367,0;-2.1792,-1.6165,0;-5.1234,-5.6577,0;-11.1952,-15.4625,0;-15.906,-21.9284,0;-2.768,-2.4247,0;-4.5346,-4.8495,0;-11.784,-16.2707,0;-15.3171,-21.1202,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-12.3729,-17.079,0;-14.7283,-20.312,0;-12.9617,-17.8872,0;-14.1394,-19.5037,0;-13.5506,-18.6955,0;-2.2592,1.2604,0;-.5007,1.5426,0;.2934,-.4049,0;-9.5592,-9.5402,0;-8.1593,-10.5601,0;-7.4983,-6.7113,0;-10.9202,-12.879,0;-6.0983,-7.7312,0;-9.5203,-13.8989,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.4878,-23.2505,0;-16.6795,-23.8394,0;-17.3781,-23.9491,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.8773,-8.4904,0;-8.0691,-9.0793,0;-9.6495,-11.021,0;-8.8412,-11.6099,0;-7.4802,-8.271,0;-8.2885,-7.6822,0;-9.4301,-12.4181,0;-10.2383,-11.8293,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-11.0105,-14.3598,0;-10.2022,-14.9487,0;-16.0907,-23.0311,0;-16.8989,-22.4423,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-11.5993,-15.1681,0;-10.7911,-15.7569,0;-15.5018,-22.2229,0;-16.3101,-21.634,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-12.1882,-15.9763,0;-11.3799,-16.5652,0;-14.913,-21.4146,0;-15.7212,-20.8258,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-12.777,-16.7846,0;-11.9688,-17.3734,0;-14.3241,-20.6064,0;-15.1324,-20.0175,0;-13.3659,-17.5928,0;-12.5576,-18.1816,0;-13.7353,-19.7981,0;-14.5435,-19.2093,0;-13.9547,-18.401,0;-13.1465,-18.9899,0;

Duplicates ChEBI188036

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.sdf

Formula	C₃₅H₆₀O₂
MW	512.86
InChIKey	GTXRLWWQVRDMLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	26
Unbranched_Chain	30
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	11.79
logP	11.5189
PSA	26.3
MR	167.634
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.27925
PM7_Total_Energy_ev	-5700.70283
PM7_Electronic_Energy_ev	-66531.91719
PM7_Dipole_Debye	4.52837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	562.9
PM7_COSMO_Volue_cubic_ang	791.24
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.962
PM7_Global_Hardness_ev	4.481
PM7_Global_Softness_ev	0.2231644722160232
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.12025
PM7_Electrophilicity_ev	2.5644316000892657
OPENEYE_Name	(2~{S})-2-methyl-4-[(9~{Z},13~{Z},17~{Z})-triaconta-9,13,17-trienyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCC=CCCC=CCCC=CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC/C=CCC/C=CCC/C=CCCCCCCCCC1=C[C@@H](OC1=O)C
InChI	1/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3
InChI_3D	1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-/t33-/m0/s1
AuxInfo	1/0/N:12,11,20,24,28,32,34,35,33,31,27,23,19,9,7,17,15,5,4,14,16,6,8,18,22,26,30,29,25,21,13,1,10,2,3,36,37/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;;w6;w7;s1;s10;;s2;s4;s5;s6s14;s7s15;s8;s9;s12;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27;s28;s31;s32;s33s34;d3;s3s10;s1;s4;s5;s6;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;s34;s35;s35;/rC:;-1.0015,0,0;-1.308,.9518,0;-9.062,-9.5931,0;-8.6565,-10.5072,0;-7.2955,-7.1684,0;-10.423,-12.9319,0;-6.3011,-7.2742,0;-10.0175,-13.846,0;.3118,.9518,0;1.1884,2.4664,0;-17.0837,-23.5449,0;-1.5903,-.8082,0;-8.4732,-8.7849,0;-9.2453,-11.3154,0;-7.8843,-7.9766,0;-9.8342,-12.1237,0;-5.7123,-6.466,0;-10.6063,-14.6542,0;-16.4948,-22.7367,0;-2.1792,-1.6165,0;-5.1234,-5.6577,0;-11.1952,-15.4625,0;-15.906,-21.9284,0;-2.768,-2.4247,0;-4.5346,-4.8495,0;-11.784,-16.2707,0;-15.3171,-21.1202,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-12.3729,-17.079,0;-14.7283,-20.312,0;-12.9617,-17.8872,0;-14.1394,-19.5037,0;-13.5506,-18.6955,0;-2.2592,1.2604,0;-.5007,1.5426,0;.2934,-.4049,0;-9.5592,-9.5402,0;-8.1593,-10.5601,0;-7.4983,-6.7113,0;-10.9202,-12.879,0;-6.0983,-7.7312,0;-9.5203,-13.8989,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.4878,-23.2505,0;-16.6795,-23.8394,0;-17.3781,-23.9491,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-8.8773,-8.4904,0;-8.0691,-9.0793,0;-9.6495,-11.021,0;-8.8412,-11.6099,0;-7.4802,-8.271,0;-8.2885,-7.6822,0;-9.4301,-12.4181,0;-10.2383,-11.8293,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-11.0105,-14.3598,0;-10.2022,-14.9487,0;-16.0907,-23.0311,0;-16.8989,-22.4423,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-11.5993,-15.1681,0;-10.7911,-15.7569,0;-15.5018,-22.2229,0;-16.3101,-21.634,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-12.1882,-15.9763,0;-11.3799,-16.5652,0;-14.913,-21.4146,0;-15.7212,-20.8258,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-12.777,-16.7846,0;-11.9688,-17.3734,0;-14.3241,-20.6064,0;-15.1324,-20.0175,0;-13.3659,-17.5928,0;-12.5576,-18.1816,0;-13.7353,-19.7981,0;-14.5435,-19.2093,0;-13.9547,-18.401,0;-13.1465,-18.9899,0;
Duplicates	ChEBI188036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188036.sdf