CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110441_s0 (11288)

Formula C₃₇H₆₈O₇

MW 624.94

InChIKey ALYPJDVVTYTPDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 113

Rotat_Bonds 32

Unbranched_Chain 12

Chiral_Centers 7

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.44

logP 7.8415

PSA 116.45

MR 182.288

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -418.00051

PM7_Total_Energy_ev -7532.75047

PM7_Electronic_Energy_ev -87128.57883

PM7_Dipole_Debye 6.16964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.931

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 684.74

PM7_COSMO_Volue_cubic_ang 897.88

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.931

PM7_Energy_Gap_ev 9.511

PM7_Global_Hardness_ev 4.7555

PM7_Global_Softness_ev 0.21028283040689727

PM7_Chemical_Potential_ev -5.1755

PM7_Electronigativity_ev 5.1755

PM7_Back_Donation_Energy_ev -1.188875

PM7_Electrophilicity_ev 2.8162969456418883

OPENEYE_Name (2~{S})-2-methyl-4-[(2~{R},8~{S},15~{S})-2,8,15-trihydroxy-15-[(2~{S},5~{R})-5-[(1~{R})-1-hydroxytridecyl]tetrahydrofuran-2-yl]pentadecyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1C)CC(CCCCCC(CCCCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O)O

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

InChI 1/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3

InChI_3D 1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36-/m0/s1

AuxInfo 1/0/N:10,9,12,13,14,15,16,17,18,19,20,22,21,23,26,28,27,24,25,32,33,31,29,30,4,5,1,11,6,2,37,36,34,35,7,8,3,44,43,41,42,38,39,40/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;;s20;s21;s22;s23;s23;s24;s25;s27;s26;s28;s7s29;s8s30;s11s31;s32s33;d3;s3s6;s7s8;s34;s35;s36;s37;s1;s4;s4;s5;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;s35;s36;s37;s41;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.2038,-15.1242,0;-11.609,-14.2083,0;.3118,.9518,0;-10.2094,-15.0194,0;-10.8647,-13.5381,0;1.1884,2.4664,0;-10.2338,-28.7694,0;-1.5903,-.8082,0;-10.232,-27.7694,0;-10.2302,-26.7694,0;-10.2285,-25.7694,0;-10.2267,-24.7694,0;-10.2249,-23.7694,0;-10.2231,-22.7694,0;-10.2213,-21.7694,0;-10.2196,-20.7694,0;-10.2178,-19.7694,0;-8.0677,-9.6989,0;-7.4788,-8.8907,0;-3.9457,-4.0412,0;-10.216,-18.7694,0;-8.6565,-10.5072,0;-6.89,-8.0825,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-10.2142,-17.7694,0;-9.2453,-11.3154,0;-2.768,-2.4247,0;-6.3011,-7.2742,0;-5.1234,-5.6577,0;-10.2125,-16.7694,0;-9.8342,-12.1237,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.9957,-14.0421,0;-9.2125,-16.7712,0;-10.6424,-11.5348,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;.2934,-.4049,0;-11.6795,-15.278,0;-11.1001,-15.6133,0;-11.9025,-13.8036,0;-12.0424,-14.4576,0;.7682,.7476,0;-9.7123,-15.0736,0;-11.236,-13.2033,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-10.7338,-28.7685,0;-9.7338,-28.7703,0;-10.2347,-29.2694,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-9.732,-27.7703,0;-10.732,-27.7685,0;-9.7302,-26.7703,0;-10.7302,-26.7685,0;-9.7285,-25.7703,0;-10.7285,-25.7685,0;-9.7267,-24.7703,0;-10.7267,-24.7685,0;-9.7249,-23.7703,0;-10.7249,-23.7685,0;-9.7231,-22.7703,0;-10.7231,-22.7685,0;-9.7213,-21.7703,0;-10.7213,-21.7685,0;-9.7196,-20.7703,0;-10.7196,-20.7685,0;-9.7178,-19.7703,0;-10.7178,-19.7685,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-9.716,-18.7703,0;-10.716,-18.7685,0;-8.2524,-10.8016,0;-9.0606,-10.2128,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-9.7142,-17.7703,0;-10.7142,-17.7685,0;-8.8412,-11.6099,0;-9.6495,-11.021,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-10.7125,-16.7685,0;-9.4301,-12.4181,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-8.9617,-16.3386,0;-11.0995,-11.7376,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;

Duplicates CHEMBL110441_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.sdf

Formula	C₃₇H₆₈O₇
MW	624.94
InChIKey	ALYPJDVVTYTPDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	113
Rotat_Bonds	32
Unbranched_Chain	12
Chiral_Centers	7
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.44
logP	7.8415
PSA	116.45
MR	182.288
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-418.00051
PM7_Total_Energy_ev	-7532.75047
PM7_Electronic_Energy_ev	-87128.57883
PM7_Dipole_Debye	6.16964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.931
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	684.74
PM7_COSMO_Volue_cubic_ang	897.88
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.931
PM7_Energy_Gap_ev	9.511
PM7_Global_Hardness_ev	4.7555
PM7_Global_Softness_ev	0.21028283040689727
PM7_Chemical_Potential_ev	-5.1755
PM7_Electronigativity_ev	5.1755
PM7_Back_Donation_Energy_ev	-1.188875
PM7_Electrophilicity_ev	2.8162969456418883
OPENEYE_Name	(2~{S})-2-methyl-4-[(2~{R},8~{S},15~{S})-2,8,15-trihydroxy-15-[(2~{S},5~{R})-5-[(1~{R})-1-hydroxytridecyl]tetrahydrofuran-2-yl]pentadecyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1C)CC(CCCCCC(CCCCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O
InChI	1/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3
InChI_3D	1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36-/m0/s1
AuxInfo	1/0/N:10,9,12,13,14,15,16,17,18,19,20,22,21,23,26,28,27,24,25,32,33,31,29,30,4,5,1,11,6,2,37,36,34,35,7,8,3,44,43,41,42,38,39,40/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s1;s4;s5;s6;;s2;s10;s12;s13;s14;s15;s16;s17;s18;s19;;s21;;s20;s21;s22;s23;s23;s24;s25;s27;s26;s28;s7s29;s8s30;s11s31;s32s33;d3;s3s6;s7s8;s34;s35;s36;s37;s1;s4;s4;s5;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;s35;s36;s37;s41;s42;s43;s44;/rC:;-1.0015,0,0;-1.308,.9518,0;-11.2038,-15.1242,0;-11.609,-14.2083,0;.3118,.9518,0;-10.2094,-15.0194,0;-10.8647,-13.5381,0;1.1884,2.4664,0;-10.2338,-28.7694,0;-1.5903,-.8082,0;-10.232,-27.7694,0;-10.2302,-26.7694,0;-10.2285,-25.7694,0;-10.2267,-24.7694,0;-10.2249,-23.7694,0;-10.2231,-22.7694,0;-10.2213,-21.7694,0;-10.2196,-20.7694,0;-10.2178,-19.7694,0;-8.0677,-9.6989,0;-7.4788,-8.8907,0;-3.9457,-4.0412,0;-10.216,-18.7694,0;-8.6565,-10.5072,0;-6.89,-8.0825,0;-3.3569,-3.233,0;-4.5346,-4.8495,0;-10.2142,-17.7694,0;-9.2453,-11.3154,0;-2.768,-2.4247,0;-6.3011,-7.2742,0;-5.1234,-5.6577,0;-10.2125,-16.7694,0;-9.8342,-12.1237,0;-2.1792,-1.6165,0;-5.7123,-6.466,0;-2.2592,1.2604,0;-.5007,1.5426,0;-9.9957,-14.0421,0;-9.2125,-16.7712,0;-10.6424,-11.5348,0;-1.3709,-2.2053,0;-6.5205,-5.8771,0;.2934,-.4049,0;-11.6795,-15.278,0;-11.1001,-15.6133,0;-11.9025,-13.8036,0;-12.0424,-14.4576,0;.7682,.7476,0;-9.7123,-15.0736,0;-11.236,-13.2033,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-10.7338,-28.7685,0;-9.7338,-28.7703,0;-10.2347,-29.2694,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-9.732,-27.7703,0;-10.732,-27.7685,0;-9.7302,-26.7703,0;-10.7302,-26.7685,0;-9.7285,-25.7703,0;-10.7285,-25.7685,0;-9.7267,-24.7703,0;-10.7267,-24.7685,0;-9.7249,-23.7703,0;-10.7249,-23.7685,0;-9.7231,-22.7703,0;-10.7231,-22.7685,0;-9.7213,-21.7703,0;-10.7213,-21.7685,0;-9.7196,-20.7703,0;-10.7196,-20.7685,0;-9.7178,-19.7703,0;-10.7178,-19.7685,0;-7.6635,-9.9934,0;-8.4718,-9.4045,0;-7.8829,-8.5963,0;-7.0747,-9.1851,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-9.716,-18.7703,0;-10.716,-18.7685,0;-8.2524,-10.8016,0;-9.0606,-10.2128,0;-7.2941,-7.788,0;-6.4858,-8.3769,0;-3.761,-2.9386,0;-2.9528,-3.5274,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-9.7142,-17.7703,0;-10.7142,-17.7685,0;-8.8412,-11.6099,0;-9.6495,-11.021,0;-3.1722,-2.1303,0;-2.3639,-2.7192,0;-6.7052,-6.9798,0;-5.897,-7.5686,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-10.7125,-16.7685,0;-9.4301,-12.4181,0;-2.5833,-1.3221,0;-5.3081,-6.7604,0;-8.9617,-16.3386,0;-11.0995,-11.7376,0;-.9139,-2.0026,0;-6.9776,-6.0799,0;
Duplicates	CHEMBL110441_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110441_s0.sdf