CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08675 (8301)

Formula C₂₀H₃₂N₂O₂

MW 332.49

InChIKey SRIZDZJPKIYUPZ-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.4245

PSA 62.02

MR 106.358

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.58493

PM7_Total_Energy_ev -3850.50122

PM7_Electronic_Energy_ev -32778.40621

PM7_Dipole_Debye 4.83639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 374.96

PM7_COSMO_Volue_cubic_ang 466.56

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 9.889

PM7_Global_Hardness_ev 4.9445

PM7_Global_Softness_ev 0.20224491859642027

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.236125

PM7_Electrophilicity_ev 2.5053601223581756

OPENEYE_Name (~{Z})-7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E})-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

SMILES C(=CCCCCCC)C1C(C2CC1N=N2)CC=CCCCC(=O)O

Canonical_SMILES CCCCCC/C=C/[C@H]1[C@@H]2N=N[C@H]([C@@H]1C/C=CCCCC(=O)O)C2

InChI 1/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1

AuxInfo 1/1/N:11,16,19,20,17,13,4,14,2,3,18,1,12,15,6,7,8,9,10,5,21,22,23,24/E:(23,24)/F:11,16,19,20,17,13,4,14,2,3,18,1,12,15,6,7,8,9,10,5,21,22,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s2;s4;s5;s11;s13;s14s15;s16;s17s19;s9;s10d21;d5;s5;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-3.585,-7.4807,0;-.605,2.6601,0;-1.9067,-2.7708,0;-.6567,5.3053,0;-1.3481,7.182,0;-3.2493,-6.5387,0;-2.2423,-3.7127,0;-1.0024,6.2437,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;1.7572,0,0;1.7572,1.018,0;-1.0541,8.8889,0;-2.6793,8.2901,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.4922,.9302,0;.897,-1.0038,0;.8786,2.0322,0;-4.056,-7.3128,0;-3.114,-7.6485,0;-3.7528,-7.9517,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.4357,-2.9386,0;-2.3777,-2.6029,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.7783,-6.7065,0;-3.7203,-6.3708,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.4427,-5.7645,0;-3.3847,-5.4289,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-2.8522,8.7593,0;

Duplicates DB08675

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.sdf

Formula	C₂₀H₃₂N₂O₂
MW	332.49
InChIKey	SRIZDZJPKIYUPZ-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.4245
PSA	62.02
MR	106.358
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.58493
PM7_Total_Energy_ev	-3850.50122
PM7_Electronic_Energy_ev	-32778.40621
PM7_Dipole_Debye	4.83639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	374.96
PM7_COSMO_Volue_cubic_ang	466.56
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	9.889
PM7_Global_Hardness_ev	4.9445
PM7_Global_Softness_ev	0.20224491859642027
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.236125
PM7_Electrophilicity_ev	2.5053601223581756
OPENEYE_Name	(~{Z})-7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E})-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
SMILES	C(=CCCCCCC)C1C(C2CC1N=N2)CC=CCCCC(=O)O
Canonical_SMILES	CCCCCC/C=C/[C@H]1[C@@H]2N=N[C@H]([C@@H]1C/C=CCCCC(=O)O)C2
InChI	1/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1
AuxInfo	1/1/N:11,16,19,20,17,13,4,14,2,3,18,1,12,15,6,7,8,9,10,5,21,22,23,24/E:(23,24)/F:11,16,19,20,17,13,4,14,2,3,18,1,12,15,6,7,8,9,10,5,21,22,24,23/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s2;s4;s5;s11;s13;s14s15;s16;s17s19;s9;s10d21;d5;s5;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:-.5874,-1.6485,0;-1.571,-1.8288,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-3.585,-7.4807,0;-.605,2.6601,0;-1.9067,-2.7708,0;-.6567,5.3053,0;-1.3481,7.182,0;-3.2493,-6.5387,0;-2.2423,-3.7127,0;-1.0024,6.2437,0;-2.9137,-5.5967,0;-2.578,-4.6547,0;1.7572,0,0;1.7572,1.018,0;-1.0541,8.8889,0;-2.6793,8.2901,0;-.2634,-2.0293,0;-1.895,-1.4479,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.4922,.9302,0;.897,-1.0038,0;.8786,2.0322,0;-4.056,-7.3128,0;-3.114,-7.6485,0;-3.7528,-7.9517,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.4357,-2.9386,0;-2.3777,-2.6029,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.7783,-6.7065,0;-3.7203,-6.3708,0;-1.7714,-3.8806,0;-2.7133,-3.5449,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.4427,-5.7645,0;-3.3847,-5.4289,0;-2.107,-4.8225,0;-3.049,-4.4869,0;-2.8522,8.7593,0;
Duplicates	DB08675
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08675.sdf