CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102584_p7 (2729)

Formula C₂₀H₃₅NO₃

MW 337.5

InChIKey COMCECHJTSVFRY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 61

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 2.9824

PSA 63.14

MR 100.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.03802

PM7_Total_Energy_ev -4001.30669

PM7_Electronic_Energy_ev -35975.90837

PM7_Dipole_Debye 6.66699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev 1.062

PM7_COSMO_Area_square_ang 361.76

PM7_COSMO_Volue_cubic_ang 450.15

PM7_Electron_Affinity_ev -1.062

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 9.86

PM7_Global_Hardness_ev 4.93

PM7_Global_Softness_ev 0.2028397565922921

PM7_Chemical_Potential_ev -3.868

PM7_Electronigativity_ev 3.868

PM7_Back_Donation_Energy_ev -1.2325

PM7_Electrophilicity_ev 1.5173858012170385

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

SMILES C(=CCCCC(=O)[O-])CC1C2CC(C1C[NH2+]CCCCCC)OC2

Canonical_SMILES CCCCCC[NH2+]C[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/h21H

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)/p+1/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.9231,-2.5905,0;-1.9067,-2.7708,0;-3.2493,-6.5387,0;1.3099,.4988,0;1.7572,0,0;.8934,-.5038,0;;0,1.018,0;.8786,1.5322,0;-2.7657,8.5247,0;-.5874,-1.6485,0;-2.2423,-3.7127,0;-2.9137,-5.5967,0;-.3457,1.9563,0;-2.42,7.5864,0;-2.578,-4.6547,0;-2.0743,6.648,0;-1.7286,5.7097,0;-1.3829,4.7714,0;-1.0371,3.833,0;-.6914,2.8947,0;-4.2329,-6.719,0;1.7572,1.018,0;-2.6014,-7.3004,0;-.5991,-2.9713,0;-2.2307,-2.3899,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;-.4927,.0852,0;-.4922,.9302,0;.8786,2.0322,0;-2.2966,8.6976,0;-3.2349,8.3519,0;-2.9386,8.9939,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-3.3847,-5.4289,0;-2.4427,-5.7645,0;-.8149,1.7835,0;.1235,2.1292,0;-1.9508,7.7592,0;-2.8892,7.4135,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-1.6051,6.8209,0;-2.5435,6.4752,0;-1.2594,5.8826,0;-2.1977,5.5368,0;-.9137,4.9442,0;-1.852,4.5985,0;-.568,4.0059,0;-1.5063,3.6602,0;-1.1606,2.7218,0;-.2223,3.0675,0;

Duplicates CHEMBL102584_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.sdf

Formula	C₂₀H₃₅NO₃
MW	337.5
InChIKey	COMCECHJTSVFRY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	61
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	2.9824
PSA	63.14
MR	100.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.03802
PM7_Total_Energy_ev	-4001.30669
PM7_Electronic_Energy_ev	-35975.90837
PM7_Dipole_Debye	6.66699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	1.062
PM7_COSMO_Area_square_ang	361.76
PM7_COSMO_Volue_cubic_ang	450.15
PM7_Electron_Affinity_ev	-1.062
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	9.86
PM7_Global_Hardness_ev	4.93
PM7_Global_Softness_ev	0.2028397565922921
PM7_Chemical_Potential_ev	-3.868
PM7_Electronigativity_ev	3.868
PM7_Back_Donation_Energy_ev	-1.2325
PM7_Electrophilicity_ev	1.5173858012170385
OPENEYE_Name	(~{Z})-7-[(1~{S},4~{R},5~{S},6~{S})-6-[(hexylammonio)methyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
SMILES	C(=CCCCC(=O)[O-])CC1C2CC(C1C[NH2+]CCCCCC)OC2
Canonical_SMILES	CCCCCC[NH2+]C[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/h21H
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)/p+1/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:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-.9231,-2.5905,0;-1.9067,-2.7708,0;-3.2493,-6.5387,0;1.3099,.4988,0;1.7572,0,0;.8934,-.5038,0;;0,1.018,0;.8786,1.5322,0;-2.7657,8.5247,0;-.5874,-1.6485,0;-2.2423,-3.7127,0;-2.9137,-5.5967,0;-.3457,1.9563,0;-2.42,7.5864,0;-2.578,-4.6547,0;-2.0743,6.648,0;-1.7286,5.7097,0;-1.3829,4.7714,0;-1.0371,3.833,0;-.6914,2.8947,0;-4.2329,-6.719,0;1.7572,1.018,0;-2.6014,-7.3004,0;-.5991,-2.9713,0;-2.2307,-2.3899,0;1.7061,.8038,0;1.7066,.1945,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;-.4927,.0852,0;-.4922,.9302,0;.8786,2.0322,0;-2.2966,8.6976,0;-3.2349,8.3519,0;-2.9386,8.9939,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-3.3847,-5.4289,0;-2.4427,-5.7645,0;-.8149,1.7835,0;.1235,2.1292,0;-1.9508,7.7592,0;-2.8892,7.4135,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-1.6051,6.8209,0;-2.5435,6.4752,0;-1.2594,5.8826,0;-2.1977,5.5368,0;-.9137,4.9442,0;-1.852,4.5985,0;-.568,4.0059,0;-1.5063,3.6602,0;-1.1606,2.7218,0;-.2223,3.0675,0;
Duplicates	CHEMBL102584_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102584_p7.sdf