CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108962 (9593)

Formula C₃₅H₆₂O₆

MW 578.87

InChIKey RVFWPTBBKKTQCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 104

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 9.42

logP 8.2987

PSA 93.06

MR 170.551

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.4758

PM7_Total_Energy_ev -6910.48865

PM7_Electronic_Energy_ev -77962.16979

PM7_Dipole_Debye 8.18718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 633.17

PM7_COSMO_Volue_cubic_ang 822.94

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.606

PM7_Global_Hardness_ev 4.803

PM7_Global_Softness_ev 0.20820320632937747

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.20075

PM7_Electrophilicity_ev 2.637006974807412

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

SMILES C1=C(C(=O)OC1C)CCCCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC1=C[C@@H](OC1=O)C)O)O

InChI 1/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3

InChI_3D 1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32-,33+,34-/m0/s1

AuxInfo 1/0/N:11,10,15,19,23,25,26,27,28,29,24,20,21,30,16,17,31,18,22,12,13,14,33,32,6,5,1,7,2,4,35,34,9,8,3,37,41,40,36,38,39/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s23;s25;s26;s27;s28;s29;s30;s22;s31;s8s32;s9s33;d3;d4;s3s7;s8s9;s34;s35;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;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-2.3849,-13.4433,0;-2.9735,-14.2536,0;.3118,.9518,0;-2.9749,-12.636,0;-3.9268,-13.9465,0;1.1884,2.4664,0;-17.6032,-12.5254,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-5.3067,-7.38,0;-16.6086,-12.6287,0;-2.1792,-1.6165,0;-4.5346,-4.8495,0;-4.9012,-8.2941,0;-15.6139,-12.7321,0;-2.768,-2.4247,0;-3.9457,-4.0412,0;-4.4957,-9.2082,0;-14.6193,-12.8354,0;-3.3569,-3.233,0;-13.6246,-12.9388,0;-12.63,-13.0421,0;-11.6353,-13.1455,0;-10.6407,-13.2489,0;-9.646,-13.3522,0;-8.6514,-13.4556,0;-7.6568,-13.5589,0;-4.0901,-10.1223,0;-6.6621,-13.6623,0;-3.6846,-11.0364,0;-5.6675,-13.7657,0;-2.2592,1.2604,0;-6.7067,-6.3601,0;-.5007,1.5426,0;-3.9273,-12.942,0;-2.7705,-10.6308,0;-5.7708,-14.7603,0;.2934,-.4049,0;-2.013,-13.7775,0;-2.014,-13.1081,0;-3.1761,-14.7108,0;-2.5403,-14.5032,0;.7682,.7476,0;-2.5421,-12.3857,0;-4.0299,-14.4358,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.6549,-13.0227,0;-17.5515,-12.028,0;-18.1005,-12.4737,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-4.8497,-7.1773,0;-5.7638,-7.5828,0;-16.5569,-12.1314,0;-16.6602,-13.126,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-5.3582,-8.4969,0;-4.4442,-8.0913,0;-15.5622,-12.2347,0;-15.6656,-13.2294,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.9527,-9.411,0;-4.0386,-9.0054,0;-14.5676,-12.3381,0;-14.6709,-13.3328,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-13.5729,-12.4415,0;-13.6763,-13.4361,0;-12.5783,-12.5448,0;-12.6817,-13.5395,0;-11.5837,-12.6482,0;-11.687,-13.6428,0;-10.589,-12.7515,0;-10.6924,-13.7462,0;-9.5944,-12.8549,0;-9.6977,-13.8495,0;-8.5997,-12.9583,0;-8.7031,-13.9529,0;-7.6051,-13.0616,0;-7.7084,-14.0563,0;-4.5472,-10.325,0;-3.6331,-9.9195,0;-6.6104,-13.165,0;-6.7138,-14.1596,0;-4.1416,-11.2391,0;-5.6158,-13.2683,0;-2.3664,-10.9252,0;-5.366,-15.0537,0;

Duplicates CHEMBL108962;CHEMBL315283_s0;CHEMBL418831

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.sdf

Formula	C₃₅H₆₂O₆
MW	578.87
InChIKey	RVFWPTBBKKTQCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	104
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	9.42
logP	8.2987
PSA	93.06
MR	170.551
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.4758
PM7_Total_Energy_ev	-6910.48865
PM7_Electronic_Energy_ev	-77962.16979
PM7_Dipole_Debye	8.18718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	633.17
PM7_COSMO_Volue_cubic_ang	822.94
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.606
PM7_Global_Hardness_ev	4.803
PM7_Global_Softness_ev	0.20820320632937747
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.20075
PM7_Electrophilicity_ev	2.637006974807412
OPENEYE_Name	(2~{S})-4-[(13~{S})-13-hydroxy-13-[(2~{S},5~{R})-5-[(1~{R})-1-hydroxytridecyl]tetrahydrofuran-2-yl]-8-oxo-tridecyl]-2-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CCCCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC1=C[C@@H](OC1=O)C)O)O
InChI	1/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3
InChI_3D	1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32-,33+,34-/m0/s1
AuxInfo	1/0/N:11,10,15,19,23,25,26,27,28,29,24,20,21,30,16,17,31,18,22,12,13,14,33,32,6,5,1,7,2,4,35,34,9,8,3,37,41,40,36,38,39/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s23;s25;s26;s27;s28;s29;s30;s22;s31;s8s32;s9s33;d3;d4;s3s7;s8s9;s34;s35;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;s40;s41;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-2.3849,-13.4433,0;-2.9735,-14.2536,0;.3118,.9518,0;-2.9749,-12.636,0;-3.9268,-13.9465,0;1.1884,2.4664,0;-17.6032,-12.5254,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-5.3067,-7.38,0;-16.6086,-12.6287,0;-2.1792,-1.6165,0;-4.5346,-4.8495,0;-4.9012,-8.2941,0;-15.6139,-12.7321,0;-2.768,-2.4247,0;-3.9457,-4.0412,0;-4.4957,-9.2082,0;-14.6193,-12.8354,0;-3.3569,-3.233,0;-13.6246,-12.9388,0;-12.63,-13.0421,0;-11.6353,-13.1455,0;-10.6407,-13.2489,0;-9.646,-13.3522,0;-8.6514,-13.4556,0;-7.6568,-13.5589,0;-4.0901,-10.1223,0;-6.6621,-13.6623,0;-3.6846,-11.0364,0;-5.6675,-13.7657,0;-2.2592,1.2604,0;-6.7067,-6.3601,0;-.5007,1.5426,0;-3.9273,-12.942,0;-2.7705,-10.6308,0;-5.7708,-14.7603,0;.2934,-.4049,0;-2.013,-13.7775,0;-2.014,-13.1081,0;-3.1761,-14.7108,0;-2.5403,-14.5032,0;.7682,.7476,0;-2.5421,-12.3857,0;-4.0299,-14.4358,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-17.6549,-13.0227,0;-17.5515,-12.028,0;-18.1005,-12.4737,0;-1.1862,-1.1027,0;-1.9945,-.5138,0;-5.5275,-5.3633,0;-4.7193,-5.9521,0;-4.8497,-7.1773,0;-5.7638,-7.5828,0;-16.5569,-12.1314,0;-16.6602,-13.126,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-4.9387,-4.555,0;-4.1305,-5.1439,0;-5.3582,-8.4969,0;-4.4442,-8.0913,0;-15.5622,-12.2347,0;-15.6656,-13.2294,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-4.3499,-3.7468,0;-3.5416,-4.3356,0;-4.9527,-9.411,0;-4.0386,-9.0054,0;-14.5676,-12.3381,0;-14.6709,-13.3328,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-13.5729,-12.4415,0;-13.6763,-13.4361,0;-12.5783,-12.5448,0;-12.6817,-13.5395,0;-11.5837,-12.6482,0;-11.687,-13.6428,0;-10.589,-12.7515,0;-10.6924,-13.7462,0;-9.5944,-12.8549,0;-9.6977,-13.8495,0;-8.5997,-12.9583,0;-8.7031,-13.9529,0;-7.6051,-13.0616,0;-7.7084,-14.0563,0;-4.5472,-10.325,0;-3.6331,-9.9195,0;-6.6104,-13.165,0;-6.7138,-14.1596,0;-4.1416,-11.2391,0;-5.6158,-13.2683,0;-2.3664,-10.9252,0;-5.366,-15.0537,0;
Duplicates	CHEMBL108962;CHEMBL315283_s0;CHEMBL418831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108962.sdf