CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104718_s0_p7 (4912)

Formula C₂₆H₄₈NO₃

MW 422.67

InChIKey QNAATLGQMSSVEO-UWTKPEASNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 6.4658

PSA 63.14

MR 132.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.96471

PM7_Total_Energy_ev -4909.68159

PM7_Electronic_Energy_ev -44965.6785

PM7_Dipole_Debye 16.79589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.994

PM7_LUMO_Energy_ev -3.313

PM7_COSMO_Area_square_ang 524.15

PM7_COSMO_Volue_cubic_ang 587.6

PM7_Electron_Affinity_ev 3.313

PM7_Ionization_Energy_ev 11.994

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -7.6535

PM7_Electronigativity_ev 7.6535

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 6.747616893215067

OPENEYE_Name [(2~{S},3~{S},4~{a}~{S},5~{R},8~{a}~{S})-5-[(5~{S})-5-hydroxyoctyl]-2-methyl-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium-3-yl] (~{E})-oct-2-enoate

SMILES C(=CCCCCC)C(=O)OC1CC2C(CCCC2[NH2+]C1C)CCCCC(CCC)O

Canonical_SMILES CCCCC/C=C/C(=O)O[C@H]1C[C@H]2[C@H](CCCC[C@H](CCC)O)CCC[C@@H]2[NH2+][C@H]1C

InChI 1/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/p+1/fC26H48NO3/h27H/q+1

InChI_3D 1S/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/p+1/b18-9+/t20-,21+,22-,23-,24-,25-/m0/s1

AuxInfo 1/1/N:14,15,13,18,19,22,20,16,2,21,23,4,24,17,5,25,6,1,7,12,9,26,8,10,11,3,27,29,28,30/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;;s7;s5s8;s6s8;s7;s11;s12;;;s2;s9;s14;s15;s16;s17;s18s20;s21;s19;s23;s24s25;s10s12;d3;s26;s3s11;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s27;/rC:6.83,-.3131,0;7.4688,-1.0825,0;5.8443,-.4817,0;0,1.0089,0;;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;4.0927,2.6424,0;5.7345,-5.772,0;-4.7424,-7.2117,0;7.1219,-2.0204,0;-.2519,-1.8418,0;6.0813,-4.8341,0;-4.1009,-6.4446,0;6.7751,-2.9583,0;-.8934,-2.6089,0;6.4282,-3.8962,0;-1.5349,-3.376,0;-3.4594,-5.6774,0;-2.1764,-4.1432,0;-2.8179,-4.9103,0;2.6125,1.5125,0;5.4974,-1.4196,0;-2.0507,-5.5518,0;5.2055,.2877,0;7.0034,.1558,0;7.9616,-.9982,0;-.4922,.9211,0;-.1729,1.4781,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;1.3047,.2511,0;1.1923,-.8822,0;2.174,.7581,0;3.6487,-.4782,0;3.9768,.9121,0;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;5.2655,-5.5986,0;6.2034,-5.9455,0;5.561,-6.241,0;-5.1259,-6.8909,0;-4.3588,-7.5324,0;-5.0631,-7.5953,0;6.653,-1.8469,0;7.5909,-2.1938,0;.1317,-2.1625,0;-.6355,-1.521,0;6.5503,-5.0076,0;5.6124,-4.6607,0;-3.7173,-6.7653,0;-4.4844,-6.1238,0;6.3061,-2.7849,0;7.244,-3.1317,0;-.5098,-2.9297,0;-1.277,-2.2882,0;6.8972,-4.0696,0;5.9592,-3.7228,0;-1.1513,-3.6968,0;-1.9185,-3.0553,0;-3.0758,-5.9982,0;-3.8429,-5.3567,0;-1.7928,-4.4639,0;-2.5599,-3.8224,0;-3.2014,-4.5896,0;2.2918,1.8961,0;-2.1367,-6.0443,0;2.9355,1.8942,0;

Duplicates CHEMBL104718_s0_p7;CHEMBL431063_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.sdf

Formula	C₂₆H₄₈NO₃
MW	422.67
InChIKey	QNAATLGQMSSVEO-UWTKPEASNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	6.4658
PSA	63.14
MR	132.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.96471
PM7_Total_Energy_ev	-4909.68159
PM7_Electronic_Energy_ev	-44965.6785
PM7_Dipole_Debye	16.79589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.994
PM7_LUMO_Energy_ev	-3.313
PM7_COSMO_Area_square_ang	524.15
PM7_COSMO_Volue_cubic_ang	587.6
PM7_Electron_Affinity_ev	3.313
PM7_Ionization_Energy_ev	11.994
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-7.6535
PM7_Electronigativity_ev	7.6535
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	6.747616893215067
OPENEYE_Name	[(2~{S},3~{S},4~{a}~{S},5~{R},8~{a}~{S})-5-[(5~{S})-5-hydroxyoctyl]-2-methyl-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroquinolin-1-ium-3-yl] (~{E})-oct-2-enoate
SMILES	C(=CCCCCC)C(=O)OC1CC2C(CCCC2[NH2+]C1C)CCCCC(CCC)O
Canonical_SMILES	CCCCC/C=C/C(=O)O[C@H]1C[C@H]2[C@H](CCCC[C@H](CCC)O)CCC[C@@H]2[NH2+][C@H]1C
InChI	1/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/p+1/fC26H48NO3/h27H/q+1
InChI_3D	1S/C26H47NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h9,18,20-25,27-28H,4-8,10-17,19H2,1-3H3/p+1/b18-9+/t20-,21+,22-,23-,24-,25-/m0/s1
AuxInfo	1/1/N:14,15,13,18,19,22,20,16,2,21,23,4,24,17,5,25,6,1,7,12,9,26,8,10,11,3,27,29,28,30/F:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;s4;;s7;s5s8;s6s8;s7;s11;s12;;;s2;s9;s14;s15;s16;s17;s18s20;s21;s19;s23;s24s25;s10s12;d3;s26;s3s11;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s27;/rC:6.83,-.3131,0;7.4688,-1.0825,0;5.8443,-.4817,0;0,1.0089,0;;.8707,1.5185,0;2.6039,-.5053,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;4.0927,2.6424,0;5.7345,-5.772,0;-4.7424,-7.2117,0;7.1219,-2.0204,0;-.2519,-1.8418,0;6.0813,-4.8341,0;-4.1009,-6.4446,0;6.7751,-2.9583,0;-.8934,-2.6089,0;6.4282,-3.8962,0;-1.5349,-3.376,0;-3.4594,-5.6774,0;-2.1764,-4.1432,0;-2.8179,-4.9103,0;2.6125,1.5125,0;5.4974,-1.4196,0;-2.0507,-5.5518,0;5.2055,.2877,0;7.0034,.1558,0;7.9616,-.9982,0;-.4922,.9211,0;-.1729,1.4781,0;-.1701,-.4702,0;-.4925,.0863,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;1.3047,.2511,0;1.1923,-.8822,0;2.174,.7581,0;3.6487,-.4782,0;3.9768,.9121,0;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;5.2655,-5.5986,0;6.2034,-5.9455,0;5.561,-6.241,0;-5.1259,-6.8909,0;-4.3588,-7.5324,0;-5.0631,-7.5953,0;6.653,-1.8469,0;7.5909,-2.1938,0;.1317,-2.1625,0;-.6355,-1.521,0;6.5503,-5.0076,0;5.6124,-4.6607,0;-3.7173,-6.7653,0;-4.4844,-6.1238,0;6.3061,-2.7849,0;7.244,-3.1317,0;-.5098,-2.9297,0;-1.277,-2.2882,0;6.8972,-4.0696,0;5.9592,-3.7228,0;-1.1513,-3.6968,0;-1.9185,-3.0553,0;-3.0758,-5.9982,0;-3.8429,-5.3567,0;-1.7928,-4.4639,0;-2.5599,-3.8224,0;-3.2014,-4.5896,0;2.2918,1.8961,0;-2.1367,-6.0443,0;2.9355,1.8942,0;
Duplicates	CHEMBL104718_s0_p7;CHEMBL431063_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104718_s0_p7.sdf