CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110183 (10996)

Formula C₃₅H₆₂O₇

MW 594.87

InChIKey WVAPCAKZINGVII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 29

Unbranched_Chain 12

Chiral_Centers 6

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.06

logP 7.2695

PSA 113.29

MR 171.712

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.07291

PM7_Total_Energy_ev -7205.64898

PM7_Electronic_Energy_ev -77758.16226

PM7_Dipole_Debye 5.02873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 650.4

PM7_COSMO_Volue_cubic_ang 824.52

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.809

PM7_Global_Hardness_ev 4.4045

PM7_Global_Softness_ev 0.22704052673402203

PM7_Chemical_Potential_ev -5.1355

PM7_Electronigativity_ev 5.1355

PM7_Back_Donation_Energy_ev -1.101125

PM7_Electrophilicity_ev 2.9939108014530595

OPENEYE_Name (2~{S})-4-[(2~{R},13~{R})-2,13-dihydroxy-13-[(2~{R},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)CC(CCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O

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

InChI 1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3

InChI_3D 1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1

AuxInfo 1/0/N:11,10,15,18,21,22,23,24,25,26,27,19,16,29,28,17,20,13,14,32,31,30,6,5,1,12,7,2,4,35,34,33,9,8,3,37,42,41,40,36,38,39/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s19;s20;s28;s29;s8s30;s9s31;s12s32;d3;d4;s3s7;s8s9;s33;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;s34;s35;s40;s41;s42;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-12.4236,-6.7515,0;-13.3767,-7.0592,0;.3118,.9518,0;-12.4244,-5.7516,0;-13.9658,-6.2492,0;1.1884,2.4664,0;-24.1763,2.96,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-6.7067,-6.3601,0;-23.4337,2.2903,0;-4.5346,-4.8495,0;-7.701,-6.2543,0;-22.6911,1.6205,0;-3.9457,-4.0412,0;-8.6954,-6.1485,0;-21.9485,.9507,0;-21.206,.281,0;-20.4634,-.3888,0;-19.7208,-1.0585,0;-18.9782,-1.7283,0;-18.2357,-2.3981,0;-17.4931,-3.0678,0;-16.7505,-3.7376,0;-3.3569,-3.233,0;-9.6898,-6.0426,0;-16.0079,-4.4073,0;-2.768,-2.4247,0;-10.6842,-5.9368,0;-15.2653,-5.0771,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-5.3067,-7.38,0;-.5007,1.5426,0;-13.3741,-5.4374,0;-10.5784,-4.9424,0;-15.9351,-5.8197,0;-2.9874,-1.0276,0;.2934,-.4049,0;-12.3202,-7.2407,0;-11.9264,-6.6993,0;-13.8098,-7.309,0;-13.1739,-7.5162,0;.7682,.7476,0;-12.3188,-5.2629,0;-14.3375,-6.5837,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-24.5111,2.5887,0;-23.8414,3.3313,0;-24.5476,3.2949,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.6537,-5.8629,0;-6.7596,-6.8573,0;-23.0988,2.6616,0;-23.7686,1.919,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-7.754,-6.7515,0;-7.6481,-5.7571,0;-22.3562,1.9918,0;-23.026,1.2492,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-8.7483,-6.6457,0;-8.6425,-5.6513,0;-21.6137,1.322,0;-22.2834,.5795,0;-20.8711,.6523,0;-21.5408,-.0903,0;-20.1285,-.0175,0;-20.7983,-.7601,0;-19.3859,-.6873,0;-20.0557,-1.4298,0;-18.6433,-1.357,0;-19.3131,-2.0996,0;-17.9008,-2.0268,0;-18.5705,-2.7693,0;-17.1582,-2.6965,0;-17.828,-3.4391,0;-16.4156,-3.3663,0;-17.0854,-4.1089,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-9.7427,-6.5398,0;-9.6369,-5.5454,0;-15.673,-4.0361,0;-16.3428,-4.7786,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-10.7371,-6.434,0;-14.9305,-4.7058,0;-1.7751,-1.9109,0;-10.9825,-4.648,0;-15.781,-6.2953,0;-2.9345,-.5305,0;

Duplicates CHEMBL110183;CHEMBL134189;CHEMBL450539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.sdf

Formula	C₃₅H₆₂O₇
MW	594.87
InChIKey	WVAPCAKZINGVII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	29
Unbranched_Chain	12
Chiral_Centers	6
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.06
logP	7.2695
PSA	113.29
MR	171.712
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.07291
PM7_Total_Energy_ev	-7205.64898
PM7_Electronic_Energy_ev	-77758.16226
PM7_Dipole_Debye	5.02873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	650.4
PM7_COSMO_Volue_cubic_ang	824.52
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.809
PM7_Global_Hardness_ev	4.4045
PM7_Global_Softness_ev	0.22704052673402203
PM7_Chemical_Potential_ev	-5.1355
PM7_Electronigativity_ev	5.1355
PM7_Back_Donation_Energy_ev	-1.101125
PM7_Electrophilicity_ev	2.9939108014530595
OPENEYE_Name	(2~{S})-4-[(2~{R},13~{R})-2,13-dihydroxy-13-[(2~{R},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)CC(CCCCCC(=O)CCCCC(C2CCC(O2)C(CCCCCCCCCCCC)O)O)O
Canonical_SMILES	CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O
InChI	1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3
InChI_3D	1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1
AuxInfo	1/0/N:11,10,15,18,21,22,23,24,25,26,27,19,16,29,28,17,20,13,14,32,31,30,6,5,1,12,7,2,4,35,34,33,9,8,3,37,42,41,40,36,38,39/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s1;s5;s6;s7;;s2;s4;s4;s11;s13;s14;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s19;s20;s28;s29;s8s30;s9s31;s12s32;d3;d4;s3s7;s8s9;s33;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;s34;s35;s40;s41;s42;/rC:;-1.0015,0,0;-1.308,.9518,0;-5.7123,-6.466,0;-12.4236,-6.7515,0;-13.3767,-7.0592,0;.3118,.9518,0;-12.4244,-5.7516,0;-13.9658,-6.2492,0;1.1884,2.4664,0;-24.1763,2.96,0;-1.5903,-.8082,0;-5.1234,-5.6577,0;-6.7067,-6.3601,0;-23.4337,2.2903,0;-4.5346,-4.8495,0;-7.701,-6.2543,0;-22.6911,1.6205,0;-3.9457,-4.0412,0;-8.6954,-6.1485,0;-21.9485,.9507,0;-21.206,.281,0;-20.4634,-.3888,0;-19.7208,-1.0585,0;-18.9782,-1.7283,0;-18.2357,-2.3981,0;-17.4931,-3.0678,0;-16.7505,-3.7376,0;-3.3569,-3.233,0;-9.6898,-6.0426,0;-16.0079,-4.4073,0;-2.768,-2.4247,0;-10.6842,-5.9368,0;-15.2653,-5.0771,0;-2.1792,-1.6165,0;-2.2592,1.2604,0;-5.3067,-7.38,0;-.5007,1.5426,0;-13.3741,-5.4374,0;-10.5784,-4.9424,0;-15.9351,-5.8197,0;-2.9874,-1.0276,0;.2934,-.4049,0;-12.3202,-7.2407,0;-11.9264,-6.6993,0;-13.8098,-7.309,0;-13.1739,-7.5162,0;.7682,.7476,0;-12.3188,-5.2629,0;-14.3375,-6.5837,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;-24.5111,2.5887,0;-23.8414,3.3313,0;-24.5476,3.2949,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-4.7193,-5.9521,0;-5.5275,-5.3633,0;-6.6537,-5.8629,0;-6.7596,-6.8573,0;-23.0988,2.6616,0;-23.7686,1.919,0;-4.1305,-5.1439,0;-4.9387,-4.555,0;-7.754,-6.7515,0;-7.6481,-5.7571,0;-22.3562,1.9918,0;-23.026,1.2492,0;-3.5416,-4.3356,0;-4.3499,-3.7468,0;-8.7483,-6.6457,0;-8.6425,-5.6513,0;-21.6137,1.322,0;-22.2834,.5795,0;-20.8711,.6523,0;-21.5408,-.0903,0;-20.1285,-.0175,0;-20.7983,-.7601,0;-19.3859,-.6873,0;-20.0557,-1.4298,0;-18.6433,-1.357,0;-19.3131,-2.0996,0;-17.9008,-2.0268,0;-18.5705,-2.7693,0;-17.1582,-2.6965,0;-17.828,-3.4391,0;-16.4156,-3.3663,0;-17.0854,-4.1089,0;-2.9528,-3.5274,0;-3.761,-2.9386,0;-9.7427,-6.5398,0;-9.6369,-5.5454,0;-15.673,-4.0361,0;-16.3428,-4.7786,0;-2.3639,-2.7192,0;-3.1722,-2.1303,0;-10.7371,-6.434,0;-14.9305,-4.7058,0;-1.7751,-1.9109,0;-10.9825,-4.648,0;-15.781,-6.2953,0;-2.9345,-.5305,0;
Duplicates	CHEMBL110183;CHEMBL134189;CHEMBL450539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110183.sdf