CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102584_p0 (2728)

Formula C₂₀H₃₅NO₃

MW 337.5

InChIKey COMCECHJTSVFRY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.3995

PSA 58.56

MR 99.2105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.81498

PM7_Total_Energy_ev -4001.69025

PM7_Electronic_Energy_ev -36000.93299

PM7_Dipole_Debye 1.79658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev 1.007

PM7_COSMO_Area_square_ang 357.51

PM7_COSMO_Volue_cubic_ang 469.74

PM7_Electron_Affinity_ev -1.007

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 9.803

PM7_Global_Hardness_ev 4.9015

PM7_Global_Softness_ev 0.20401917780271345

PM7_Chemical_Potential_ev -3.8945

PM7_Electronigativity_ev 3.8945

PM7_Back_Donation_Energy_ev -1.225375

PM7_Electrophilicity_ev 1.5471927216158319

OPENEYE_Name (~{Z})-7-[(1~{S},4~{R},5~{S},6~{S})-6-[(hexylamino)methyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

SMILES C(=CCCCC(=O)O)CC1C2CC(C1CNCCCCCC)OC2

Canonical_SMILES CCCCCCNC[C@H]1[C@H]2OC[C@@H]([C@@H]1C/C=CCCCC(=O)O)C2

InChI 1/C20H35NO3/c1-2-3-4-9-12-21-14-18-17(16-13-19(18)24-15-16)10-7-5-6-8-11-20(22)23/h5,7,16-19,21H,2-4,6,8-15H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H35NO3/c1-2-3-4-9-12-21-14-18-17(16-13-19(18)24-15-16)10-7-5-6-8-11-20(22)23/h5,7,16-19,21H,2-4,6,8-15H2,1H3,(H,22,23)/b7-5-/t16-,17-,18+,19-/m0/s1

AuxInfo 1/1/N:10,15,17,18,2,12,1,16,19,11,13,20,4,14,5,6,7,8,9,3,21,22,24,23/E:(22,23)/F:10,15,17,18,2,12,1,16,19,11,13,20,4,14,5,6,7,8,9,3,21,24,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4s5;s6;s7;s4s8;;s1s7;s2;s3;s8;s10;s12s13;s15;s17;s18;s19;s14s20;d3;s5s9;s3;s1;s2;s4;s4;s5;s5;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;s24;/rC:-.9231,-2.5905,0;-.2751,-3.3521,0;-1.6178,-7.1201,0;1.3099,.4988,0;1.7572,0,0;.8934,-.5038,0;;0,1.018,0;.8786,1.5322,0;-6.573,5.1238,0;-.5874,-1.6485,0;-.6108,-4.2941,0;-1.2821,-6.1781,0;-1.7228,.7107,0;-5.9287,4.359,0;-.9464,-5.2361,0;-5.2845,3.5943,0;-4.6402,2.8295,0;-3.9959,2.0647,0;-3.3516,1.2999,0;-2.7073,.5351,0;-.9698,-7.8817,0;1.7572,1.018,0;-2.6014,-7.3004,0;-1.4149,-2.6806,0;.2167,-3.262,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;-.4927,.0852,0;-.1729,1.4872,0;.8786,2.0322,0;-6.1907,5.446,0;-6.9554,4.8017,0;-6.8952,5.5062,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-1.0818,-4.1263,0;-.1398,-4.4619,0;-.8111,-6.3459,0;-1.7531,-6.0103,0;-1.8106,1.203,0;-1.635,.2185,0;-6.3111,4.0369,0;-5.5464,4.6812,0;-1.4174,-5.0683,0;-.4755,-5.4039,0;-5.6668,3.2721,0;-4.9021,3.9164,0;-5.0225,2.5073,0;-4.2578,3.1516,0;-4.3783,1.7425,0;-3.6135,2.3868,0;-3.734,.9778,0;-2.9692,1.6221,0;-2.8774,.065,0;-2.7692,-7.7714,0;

Duplicates CHEMBL102584_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.sdf

Formula	C₂₀H₃₅NO₃
MW	337.5
InChIKey	COMCECHJTSVFRY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.3995
PSA	58.56
MR	99.2105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.81498
PM7_Total_Energy_ev	-4001.69025
PM7_Electronic_Energy_ev	-36000.93299
PM7_Dipole_Debye	1.79658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	1.007
PM7_COSMO_Area_square_ang	357.51
PM7_COSMO_Volue_cubic_ang	469.74
PM7_Electron_Affinity_ev	-1.007
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	9.803
PM7_Global_Hardness_ev	4.9015
PM7_Global_Softness_ev	0.20401917780271345
PM7_Chemical_Potential_ev	-3.8945
PM7_Electronigativity_ev	3.8945
PM7_Back_Donation_Energy_ev	-1.225375
PM7_Electrophilicity_ev	1.5471927216158319
OPENEYE_Name	(~{Z})-7-[(1~{S},4~{R},5~{S},6~{S})-6-[(hexylamino)methyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILES	C(=CCCCC(=O)O)CC1C2CC(C1CNCCCCCC)OC2
Canonical_SMILES	CCCCCCNC[C@H]1[C@H]2OC[C@@H]([C@@H]1C/C=CCCCC(=O)O)C2
InChI	1/C20H35NO3/c1-2-3-4-9-12-21-14-18-17(16-13-19(18)24-15-16)10-7-5-6-8-11-20(22)23/h5,7,16-19,21H,2-4,6,8-15H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H35NO3/c1-2-3-4-9-12-21-14-18-17(16-13-19(18)24-15-16)10-7-5-6-8-11-20(22)23/h5,7,16-19,21H,2-4,6,8-15H2,1H3,(H,22,23)/b7-5-/t16-,17-,18+,19-/m0/s1
AuxInfo	1/1/N:10,15,17,18,2,12,1,16,19,11,13,20,4,14,5,6,7,8,9,3,21,22,24,23/E:(22,23)/F:10,15,17,18,2,12,1,16,19,11,13,20,4,14,5,6,7,8,9,3,21,24,22,23/rA:59cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s4s5;s6;s7;s4s8;;s1s7;s2;s3;s8;s10;s12s13;s15;s17;s18;s19;s14s20;d3;s5s9;s3;s1;s2;s4;s4;s5;s5;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;s24;/rC:-.9231,-2.5905,0;-.2751,-3.3521,0;-1.6178,-7.1201,0;1.3099,.4988,0;1.7572,0,0;.8934,-.5038,0;;0,1.018,0;.8786,1.5322,0;-6.573,5.1238,0;-.5874,-1.6485,0;-.6108,-4.2941,0;-1.2821,-6.1781,0;-1.7228,.7107,0;-5.9287,4.359,0;-.9464,-5.2361,0;-5.2845,3.5943,0;-4.6402,2.8295,0;-3.9959,2.0647,0;-3.3516,1.2999,0;-2.7073,.5351,0;-.9698,-7.8817,0;1.7572,1.018,0;-2.6014,-7.3004,0;-1.4149,-2.6806,0;.2167,-3.262,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;-.4927,.0852,0;-.1729,1.4872,0;.8786,2.0322,0;-6.1907,5.446,0;-6.9554,4.8017,0;-6.8952,5.5062,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-1.0818,-4.1263,0;-.1398,-4.4619,0;-.8111,-6.3459,0;-1.7531,-6.0103,0;-1.8106,1.203,0;-1.635,.2185,0;-6.3111,4.0369,0;-5.5464,4.6812,0;-1.4174,-5.0683,0;-.4755,-5.4039,0;-5.6668,3.2721,0;-4.9021,3.9164,0;-5.0225,2.5073,0;-4.2578,3.1516,0;-4.3783,1.7425,0;-3.6135,2.3868,0;-3.734,.9778,0;-2.9692,1.6221,0;-2.8774,.065,0;-2.7692,-7.7714,0;
Duplicates	CHEMBL102584_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p0.sdf