CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110827_s0 (11719)

Formula C₃₄H₆₀O₄

MW 532.85

InChIKey YPRPVXUIEFCQKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 26

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 11.62

logP 9.7752

PSA 51.36

MR 162.191

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.41608

PM7_Total_Energy_ev -6167.68855

PM7_Electronic_Energy_ev -64765.55707

PM7_Dipole_Debye 5.31199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.406

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 626.32

PM7_COSMO_Volue_cubic_ang 784.4

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 10.406

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -5.457

PM7_Electronigativity_ev 5.457

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 3.0085723378460294

OPENEYE_Name (2~{S})-4-[8-[(2~{S},3~{R})-3-[(2~{R},3~{S})-3-heptadecyloxiran-2-yl]oxiran-2-yl]octyl]-2-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CCCCCCCCC2C(O2)C3C(O3)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCC[C@@H]1O[C@H]1[C@@H]1O[C@H]1CCCCCCCCC1=C[C@@H](OC1=O)C

InChI 1/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-30-32(37-30)33-31(38-33)26-23-20-17-16-18-21-24-29-27-28(2)36-34(29)35/h27-28,30-33H,3-26H2,1-2H3

InChI_3D 1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-30-32(37-30)33-31(38-33)26-23-20-17-16-18-21-24-29-27-28(2)36-34(29)35/h27-28,30-33H,3-26H2,1-2H3/t28-,30-,31-,32+,33+/m0/s1

AuxInfo 1/0/N:10,9,14,18,22,26,28,30,32,34,33,31,29,27,25,23,24,19,21,20,15,17,16,11,13,12,1,4,2,8,7,6,5,3,35,36,38,37/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s6;s4;;s2;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;d3;s3s4;s5s7;s6s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;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;s34;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-6.5787,-8.2349,0;-7.573,-8.128,0;-6.3011,-7.2742,0;-7.8506,-9.0887,0;1.1884,2.4664,0;-17.861,-22.8289,0;-1.5903,-.8082,0;-5.7123,-6.466,0;-8.4394,-9.8969,0;-17.2721,-22.0206,0;-2.1792,-1.6165,0;-5.1234,-5.6577,0;-9.0283,-10.7052,0;-16.6833,-21.2124,0;-2.768,-2.4247,0;-4.5346,-4.8495,0;-9.6171,-11.5134,0;-16.0944,-20.4041,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-10.206,-12.3217,0;-15.5056,-19.5959,0;-10.7948,-13.1299,0;-14.9167,-18.7876,0;-11.3836,-13.9382,0;-14.3279,-17.9794,0;-11.9725,-14.7464,0;-13.739,-17.1711,0;-12.5613,-15.5547,0;-13.1502,-16.3629,0;-2.2592,1.2604,0;-.5007,1.5426,0;-5.6058,-7.9956,0;-8.5459,-8.3673,0;.2934,-.4049,0;.7682,.7476,0;-6.5452,-8.7338,0;-7.6065,-7.6291,0;-6.7501,-7.0543,0;-7.4015,-9.3086,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.2651,-22.5344,0;-17.4568,-23.1233,0;-18.1554,-23.233,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-8.8435,-9.6025,0;-8.0353,-10.1914,0;-16.868,-22.315,0;-17.6762,-21.7262,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-9.4324,-10.4108,0;-8.6241,-10.9996,0;-16.2791,-21.5068,0;-17.0874,-20.9179,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-10.0212,-11.219,0;-9.213,-11.8078,0;-15.6903,-20.6985,0;-16.4985,-20.1097,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-10.6101,-12.0272,0;-9.8018,-12.6161,0;-15.1014,-19.8903,0;-15.9097,-19.3015,0;-11.1989,-12.8355,0;-10.3907,-13.4243,0;-14.5126,-19.0821,0;-15.3208,-18.4932,0;-11.7878,-13.6437,0;-10.9795,-14.2326,0;-13.9238,-18.2738,0;-14.732,-17.685,0;-12.3766,-14.452,0;-11.5684,-15.0408,0;-13.3349,-17.4656,0;-14.1432,-16.8767,0;-12.9655,-15.2602,0;-12.1572,-15.8491,0;-12.7461,-16.6573,0;-13.5543,-16.0685,0;

Duplicates CHEMBL110827_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.sdf

Formula	C₃₄H₆₀O₄
MW	532.85
InChIKey	YPRPVXUIEFCQKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	26
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	11.62
logP	9.7752
PSA	51.36
MR	162.191
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.41608
PM7_Total_Energy_ev	-6167.68855
PM7_Electronic_Energy_ev	-64765.55707
PM7_Dipole_Debye	5.31199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.406
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	626.32
PM7_COSMO_Volue_cubic_ang	784.4
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	10.406
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-5.457
PM7_Electronigativity_ev	5.457
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	3.0085723378460294
OPENEYE_Name	(2~{S})-4-[8-[(2~{S},3~{R})-3-[(2~{R},3~{S})-3-heptadecyloxiran-2-yl]oxiran-2-yl]octyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCCC2C(O2)C3C(O3)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCC[C@@H]1O[C@H]1[C@@H]1O[C@H]1CCCCCCCCC1=C[C@@H](OC1=O)C
InChI	1/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-30-32(37-30)33-31(38-33)26-23-20-17-16-18-21-24-29-27-28(2)36-34(29)35/h27-28,30-33H,3-26H2,1-2H3
InChI_3D	1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-30-32(37-30)33-31(38-33)26-23-20-17-16-18-21-24-29-27-28(2)36-34(29)35/h27-28,30-33H,3-26H2,1-2H3/t28-,30-,31-,32+,33+/m0/s1
AuxInfo	1/0/N:10,9,14,18,22,26,28,30,32,34,33,31,29,27,25,23,24,19,21,20,15,17,16,11,13,12,1,4,2,8,7,6,5,3,35,36,38,37/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;;s5;s5;s6;s4;;s2;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;d3;s3s4;s5s7;s6s8;s1;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;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;s34;/rC:;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-6.5787,-8.2349,0;-7.573,-8.128,0;-6.3011,-7.2742,0;-7.8506,-9.0887,0;1.1884,2.4664,0;-17.861,-22.8289,0;-1.5903,-.8082,0;-5.7123,-6.466,0;-8.4394,-9.8969,0;-17.2721,-22.0206,0;-2.1792,-1.6165,0;-5.1234,-5.6577,0;-9.0283,-10.7052,0;-16.6833,-21.2124,0;-2.768,-2.4247,0;-4.5346,-4.8495,0;-9.6171,-11.5134,0;-16.0944,-20.4041,0;-3.3569,-3.233,0;-3.9457,-4.0412,0;-10.206,-12.3217,0;-15.5056,-19.5959,0;-10.7948,-13.1299,0;-14.9167,-18.7876,0;-11.3836,-13.9382,0;-14.3279,-17.9794,0;-11.9725,-14.7464,0;-13.739,-17.1711,0;-12.5613,-15.5547,0;-13.1502,-16.3629,0;-2.2592,1.2604,0;-.5007,1.5426,0;-5.6058,-7.9956,0;-8.5459,-8.3673,0;.2934,-.4049,0;.7682,.7476,0;-6.5452,-8.7338,0;-7.6065,-7.6291,0;-6.7501,-7.0543,0;-7.4015,-9.3086,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-18.2651,-22.5344,0;-17.4568,-23.1233,0;-18.1554,-23.233,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-5.3081,-6.7604,0;-6.1164,-6.1715,0;-8.8435,-9.6025,0;-8.0353,-10.1914,0;-16.868,-22.315,0;-17.6762,-21.7262,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-9.4324,-10.4108,0;-8.6241,-10.9996,0;-16.2791,-21.5068,0;-17.0874,-20.9179,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-10.0212,-11.219,0;-9.213,-11.8078,0;-15.6903,-20.6985,0;-16.4985,-20.1097,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-10.6101,-12.0272,0;-9.8018,-12.6161,0;-15.1014,-19.8903,0;-15.9097,-19.3015,0;-11.1989,-12.8355,0;-10.3907,-13.4243,0;-14.5126,-19.0821,0;-15.3208,-18.4932,0;-11.7878,-13.6437,0;-10.9795,-14.2326,0;-13.9238,-18.2738,0;-14.732,-17.685,0;-12.3766,-14.452,0;-11.5684,-15.0408,0;-13.3349,-17.4656,0;-14.1432,-16.8767,0;-12.9655,-15.2602,0;-12.1572,-15.8491,0;-12.7461,-16.6573,0;-13.5543,-16.0685,0;
Duplicates	CHEMBL110827_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110827_s0.sdf