CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188031 (102394)

Formula C₃₅H₆₀O₂

MW 512.86

InChIKey BALJQQWVUSFUJC-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 -149.31892

PM7_Total_Energy_ev -5700.82964

PM7_Electronic_Energy_ev -61251.31451

PM7_Dipole_Debye 4.36908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 597.02

PM7_COSMO_Volue_cubic_ang 789

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.6921228794766603

OPENEYE_Name (2~{S})-2-methyl-4-[(11~{Z},15~{Z},19~{Z})-triaconta-11,15,19-trienyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCCCC=CCCC=CCCC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCC/C=CCC/C=CCCCCCCCCCCC1=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/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3

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/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3/b13-12-,17-16-,21-20-/t33-/m0/s1

AuxInfo 1/0/N:12,11,20,24,28,32,34,30,26,22,18,8,6,16,14,4,5,15,17,7,9,19,23,27,31,35,33,29,25,21,13,1,10,2,3,36,37/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;s26;s27;s28;s29;s30s32;s31s33;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;-11.2341,-11.1038,0;-10.2397,-11.2096,0;-13.0007,-13.5285,0;-8.4732,-8.7849,0;-12.5951,-14.4426,0;-7.4788,-8.8907,0;.3118,.9518,0;1.1884,2.4664,0;-18.4836,-22.525,0;-1.5903,-.8082,0;-11.823,-11.912,0;-9.6509,-10.4014,0;-12.4118,-12.7203,0;-9.062,-9.5931,0;-13.184,-15.2508,0;-6.89,-8.0824,0;-17.8947,-21.7168,0;-2.1792,-1.6165,0;-13.7728,-16.0591,0;-6.3011,-7.2742,0;-17.3059,-20.9085,0;-2.768,-2.4247,0;-14.3617,-16.8673,0;-5.7123,-6.466,0;-16.717,-20.1003,0;-3.3569,-3.233,0;-14.9505,-17.6756,0;-5.1234,-5.6577,0;-16.1282,-19.292,0;-3.9457,-4.0412,0;-15.5393,-18.4838,0;-4.5346,-4.8495,0;-2.2592,1.2604,0;-.5007,1.5426,0;.2934,-.4049,0;-11.4369,-10.6467,0;-10.037,-11.6666,0;-13.4978,-13.4756,0;-8.676,-8.3278,0;-12.0979,-14.4955,0;-7.276,-9.3477,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.8877,-22.2306,0;-18.0795,-22.8194,0;-18.778,-22.9291,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-12.2271,-11.6176,0;-11.4188,-12.2064,0;-10.055,-10.1069,0;-9.2468,-10.6958,0;-12.0077,-13.0147,0;-12.8159,-12.4258,0;-8.6579,-9.8875,0;-9.4662,-9.2987,0;-13.5881,-14.9564,0;-12.7798,-15.5452,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-17.4906,-22.0112,0;-18.2989,-21.4224,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-14.1769,-15.7646,0;-13.3687,-16.3535,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-16.9018,-21.203,0;-17.71,-20.6141,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-14.7658,-16.5729,0;-13.9575,-17.1617,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-16.3129,-20.3947,0;-17.1212,-19.8059,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-15.3546,-17.3811,0;-14.5464,-17.97,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-15.7241,-19.5865,0;-16.5323,-18.9976,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-15.9435,-18.1894,0;-15.1352,-18.7782,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;

Duplicates ChEBI188031

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.sdf

Formula	C₃₅H₆₀O₂
MW	512.86
InChIKey	BALJQQWVUSFUJC-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	-149.31892
PM7_Total_Energy_ev	-5700.82964
PM7_Electronic_Energy_ev	-61251.31451
PM7_Dipole_Debye	4.36908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	597.02
PM7_COSMO_Volue_cubic_ang	789
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.6921228794766603
OPENEYE_Name	(2~{S})-2-methyl-4-[(11~{Z},15~{Z},19~{Z})-triaconta-11,15,19-trienyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCCCC=CCCC=CCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCC/C=CCC/C=CCCCCCCCCCCC1=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/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3
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/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3/b13-12-,17-16-,21-20-/t33-/m0/s1
AuxInfo	1/0/N:12,11,20,24,28,32,34,30,26,22,18,8,6,16,14,4,5,15,17,7,9,19,23,27,31,35,33,29,25,21,13,1,10,2,3,36,37/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;s26;s27;s28;s29;s30s32;s31s33;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;-11.2341,-11.1038,0;-10.2397,-11.2096,0;-13.0007,-13.5285,0;-8.4732,-8.7849,0;-12.5951,-14.4426,0;-7.4788,-8.8907,0;.3118,.9518,0;1.1884,2.4664,0;-18.4836,-22.525,0;-1.5903,-.8082,0;-11.823,-11.912,0;-9.6509,-10.4014,0;-12.4118,-12.7203,0;-9.062,-9.5931,0;-13.184,-15.2508,0;-6.89,-8.0824,0;-17.8947,-21.7168,0;-2.1792,-1.6165,0;-13.7728,-16.0591,0;-6.3011,-7.2742,0;-17.3059,-20.9085,0;-2.768,-2.4247,0;-14.3617,-16.8673,0;-5.7123,-6.466,0;-16.717,-20.1003,0;-3.3569,-3.233,0;-14.9505,-17.6756,0;-5.1234,-5.6577,0;-16.1282,-19.292,0;-3.9457,-4.0412,0;-15.5393,-18.4838,0;-4.5346,-4.8495,0;-2.2592,1.2604,0;-.5007,1.5426,0;.2934,-.4049,0;-11.4369,-10.6467,0;-10.037,-11.6666,0;-13.4978,-13.4756,0;-8.676,-8.3278,0;-12.0979,-14.4955,0;-7.276,-9.3477,0;.7682,.7476,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.8877,-22.2306,0;-18.0795,-22.8194,0;-18.778,-22.9291,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-12.2271,-11.6176,0;-11.4188,-12.2064,0;-10.055,-10.1069,0;-9.2468,-10.6958,0;-12.0077,-13.0147,0;-12.8159,-12.4258,0;-8.6579,-9.8875,0;-9.4662,-9.2987,0;-13.5881,-14.9564,0;-12.7798,-15.5452,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-17.4906,-22.0112,0;-18.2989,-21.4224,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-14.1769,-15.7646,0;-13.3687,-16.3535,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-16.9018,-21.203,0;-17.71,-20.6141,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-14.7658,-16.5729,0;-13.9575,-17.1617,0;-6.1164,-6.1715,0;-5.3081,-6.7604,0;-16.3129,-20.3947,0;-17.1212,-19.8059,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-15.3546,-17.3811,0;-14.5464,-17.97,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-15.7241,-19.5865,0;-16.5323,-18.9976,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-15.9435,-18.1894,0;-15.1352,-18.7782,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;
Duplicates	ChEBI188031
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188031.sdf