CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110037_s0 (10823)

Formula C₂₂H₃₅NO₃

MW 361.52

InChIKey JNBOAUIJLDEICX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.0483

PSA 73.58

MR 109.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.09735

PM7_Total_Energy_ev -4247.03689

PM7_Electronic_Energy_ev -36199.24462

PM7_Dipole_Debye 0.87338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 413.96

PM7_COSMO_Volue_cubic_ang 510

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.856

PM7_Global_Hardness_ev 4.428

PM7_Global_Softness_ev 0.22583559168925021

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.107

PM7_Electrophilicity_ev 2.517760162601626

OPENEYE_Name (5~{S})-6-[6-[(1~{E},3~{S},5~{Z})-3-hydroxyundeca-1,5-dienyl]-2-pyridyl]hexane-1,5-diol

SMILES c1cc(nc(c1)CC(CCCCO)O)C=CC(CC=CCCCCC)O

Canonical_SMILES CCCCC/C=CC[C@@H](/C=C/c1cccc(n1)C[C@H](CCCCO)O)O

InChI 1/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3

InChI_3D 1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22-/m0/s1

AuxInfo 1/0/N:10,14,16,15,12,8,9,17,18,1,2,3,13,19,6,7,20,11,4,5,21,22,23,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;w6;;w8;;s5;s8;s9;s10;s12;s14s15;;s17;s17;s18;s7s13;s11s19;d4s5;s20;s21;s22;s1;s2;s3;s6;s7;s8;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;s22;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;-5.205,3.9899,0;-5.202,2.9899,0;-.8823,6.5027,0;1.735,2.0001,0;-4.3404,4.4925,0;-4.3345,2.4925,0;-1.7468,6.0001,0;-3.4759,4.995,0;-2.6113,5.4976,0;4.3375,3.4925,0;5.205,3.9899,0;3.47,2.995,0;6.0725,4.4874,0;-3.467,1.995,0;2.6025,2.4976,0;0,2.0104,0;6.94,4.9848,0;-3.9645,1.1275,0;2.1051,3.3651,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-5.6387,4.2386,0;-5.6343,2.7386,0;-.631,6.0704,0;-1.1335,6.935,0;-.45,6.754,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0892,4.0602,0;-4.5917,4.9247,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-1.9981,6.4324,0;-1.4955,5.5679,0;-3.2246,4.5627,0;-3.7272,5.4273,0;-2.8626,5.9298,0;-2.3601,5.0653,0;4.5862,3.0587,0;4.0888,3.9262,0;4.9563,4.4237,0;5.4537,3.5562,0;3.7187,2.5613,0;3.2213,3.4288,0;5.8238,4.9211,0;6.3212,4.0536,0;-3.2183,2.4288,0;2.8512,2.0638,0;6.9415,5.4848,0;-3.7132,.6953,0;1.6051,3.3666,0;

Duplicates CHEMBL110037_s0;CHEMBL1256923;CHEMBL1603665

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.sdf

Formula	C₂₂H₃₅NO₃
MW	361.52
InChIKey	JNBOAUIJLDEICX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.0483
PSA	73.58
MR	109.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.09735
PM7_Total_Energy_ev	-4247.03689
PM7_Electronic_Energy_ev	-36199.24462
PM7_Dipole_Debye	0.87338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	413.96
PM7_COSMO_Volue_cubic_ang	510
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.856
PM7_Global_Hardness_ev	4.428
PM7_Global_Softness_ev	0.22583559168925021
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.107
PM7_Electrophilicity_ev	2.517760162601626
OPENEYE_Name	(5~{S})-6-[6-[(1~{E},3~{S},5~{Z})-3-hydroxyundeca-1,5-dienyl]-2-pyridyl]hexane-1,5-diol
SMILES	c1cc(nc(c1)CC(CCCCO)O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@@H](/C=C/c1cccc(n1)C[C@H](CCCCO)O)O
InChI	1/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3
InChI_3D	1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22-/m0/s1
AuxInfo	1/0/N:10,14,16,15,12,8,9,17,18,1,2,3,13,19,6,7,20,11,4,5,21,22,23,24,25,26/rA:61cCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s4;w6;;w8;;s5;s8;s9;s10;s12;s14s15;;s17;s17;s18;s7s13;s11s19;d4s5;s20;s21;s22;s1;s2;s3;s6;s7;s8;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;s22;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;-2.5995,1.4976,0;-5.205,3.9899,0;-5.202,2.9899,0;-.8823,6.5027,0;1.735,2.0001,0;-4.3404,4.4925,0;-4.3345,2.4925,0;-1.7468,6.0001,0;-3.4759,4.995,0;-2.6113,5.4976,0;4.3375,3.4925,0;5.205,3.9899,0;3.47,2.995,0;6.0725,4.4874,0;-3.467,1.995,0;2.6025,2.4976,0;0,2.0104,0;6.94,4.9848,0;-3.9645,1.1275,0;2.1051,3.3651,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7365,2.5001,0;-2.5981,.9976,0;-5.6387,4.2386,0;-5.6343,2.7386,0;-.631,6.0704,0;-1.1335,6.935,0;-.45,6.754,0;1.4863,2.4339,0;1.9837,1.5664,0;-4.0892,4.0602,0;-4.5917,4.9247,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-1.9981,6.4324,0;-1.4955,5.5679,0;-3.2246,4.5627,0;-3.7272,5.4273,0;-2.8626,5.9298,0;-2.3601,5.0653,0;4.5862,3.0587,0;4.0888,3.9262,0;4.9563,4.4237,0;5.4537,3.5562,0;3.7187,2.5613,0;3.2213,3.4288,0;5.8238,4.9211,0;6.3212,4.0536,0;-3.2183,2.4288,0;2.8512,2.0638,0;6.9415,5.4848,0;-3.7132,.6953,0;1.6051,3.3666,0;
Duplicates	CHEMBL110037_s0;CHEMBL1256923;CHEMBL1603665
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110037_s0.sdf