CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12099_p7 (9833)

Formula C₁₂H₂₁N₃O₂

MW 239.32

InChIKey OTDGPKRCQXSTPV-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 0.5585

PSA 82.76

MR 67.8409

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.06812

PM7_Total_Energy_ev -2906.03237

PM7_Electronic_Energy_ev -20168.73884

PM7_Dipole_Debye 9.43931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev 0.973

PM7_COSMO_Area_square_ang 277.33

PM7_COSMO_Volue_cubic_ang 309.45

PM7_Electron_Affinity_ev -0.973

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 9.504

PM7_Global_Hardness_ev 4.752

PM7_Global_Softness_ev 0.21043771043771045

PM7_Chemical_Potential_ev -3.779

PM7_Electronigativity_ev 3.779

PM7_Back_Donation_Energy_ev -1.188

PM7_Electrophilicity_ev 1.5026137415824916

OPENEYE_Name (2~{S})-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate

SMILES c1c(ncn1CCC)CC(C(=O)[O-])CCC[NH3+]

Canonical_SMILES CCCn1cnc(c1)C[C@@H](C(=O)O)CCC[NH3+]

InChI 1/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/f/h13H

InChI_3D 1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/p+1/t10-/m0/s1

AuxInfo 1/1/N:5,7,8,9,11,10,6,1,2,12,3,4,15,13,14,16,17/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;;s8;s7;s8;s4s6s9;d2s3;s1s2s10;s11;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;.8026,3.5907,0;-.2824,-1.7601,0;.8041,2.5907,0;-2.0489,-4.1848,0;-1.4601,-3.3766,0;.8057,1.5907,0;-2.6378,-4.9931,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-3.2267,-5.8013,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;.3026,3.5899,0;1.3026,3.5915,0;.8019,4.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;1.3041,2.5915,0;.3041,2.5899,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-1.8642,-3.0822,0;-1.056,-3.671,0;1.3057,1.5915,0;.3057,1.5899,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-.4671,-2.8628,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.5211,-6.2054,0;

Duplicates DB12099_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.sdf

Formula	C₁₂H₂₁N₃O₂
MW	239.32
InChIKey	OTDGPKRCQXSTPV-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	0.5585
PSA	82.76
MR	67.8409
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.06812
PM7_Total_Energy_ev	-2906.03237
PM7_Electronic_Energy_ev	-20168.73884
PM7_Dipole_Debye	9.43931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	0.973
PM7_COSMO_Area_square_ang	277.33
PM7_COSMO_Volue_cubic_ang	309.45
PM7_Electron_Affinity_ev	-0.973
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	9.504
PM7_Global_Hardness_ev	4.752
PM7_Global_Softness_ev	0.21043771043771045
PM7_Chemical_Potential_ev	-3.779
PM7_Electronigativity_ev	3.779
PM7_Back_Donation_Energy_ev	-1.188
PM7_Electrophilicity_ev	1.5026137415824916
OPENEYE_Name	(2~{S})-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
SMILES	c1c(ncn1CCC)CC(C(=O)[O-])CCC[NH3+]
Canonical_SMILES	CCCn1cnc(c1)C[C@@H](C(=O)O)CCC[NH3+]
InChI	1/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/f/h13H
InChI_3D	1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/p+1/t10-/m0/s1
AuxInfo	1/1/N:5,7,8,9,11,10,6,1,2,12,3,4,15,13,14,16,17/E:(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;s3;s5;;s8;s7;s8;s4s6s9;d2s3;s1s2s10;s11;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;.8026,3.5907,0;-.2824,-1.7601,0;.8041,2.5907,0;-2.0489,-4.1848,0;-1.4601,-3.3766,0;.8057,1.5907,0;-2.6378,-4.9931,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-3.2267,-5.8013,0;-1.5736,-.9851,0;-2.5935,-2.385,0;-.4756,.1543,0;2.0953,.1539,0;.3026,3.5899,0;1.3026,3.5915,0;.8019,4.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;1.3041,2.5915,0;.3041,2.5899,0;-1.6448,-4.4793,0;-2.4531,-3.8904,0;-1.8642,-3.0822,0;-1.056,-3.671,0;1.3057,1.5915,0;.3057,1.5899,0;-2.2337,-5.2875,0;-3.0419,-4.6987,0;-.4671,-2.8628,0;-2.8225,-6.0957,0;-3.6308,-5.5069,0;-3.5211,-6.2054,0;
Duplicates	DB12099_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p7.sdf