CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12099_p0 (9832)

Formula C₁₂H₂₁N₃O₂

MW 239.32

InChIKey OTDGPKRCQXSTPV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.9756

PSA 81.14

MR 66.5832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.1334

PM7_Total_Energy_ev -2907.08735

PM7_Electronic_Energy_ev -19623.60661

PM7_Dipole_Debye 5.62349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev 0.736

PM7_COSMO_Area_square_ang 288.67

PM7_COSMO_Volue_cubic_ang 316.2

PM7_Electron_Affinity_ev -0.736

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 10.045

PM7_Global_Hardness_ev 5.0225

PM7_Global_Softness_ev 0.1991040318566451

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.255625

PM7_Electrophilicity_ev 1.8291769288203086

OPENEYE_Name (2~{S})-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid

SMILES c1c(ncn1CCC)CC(C(=O)O)CCCN

Canonical_SMILES CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN

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/h16H

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)/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:5,7,8,9,11,10,6,1,2,12,3,4,15,13,14,17,16/rA:38cCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0239,-6.2584,0;-3.7238,-5.7484,0;-2.9977,-2.0906,0;

Duplicates DB12099_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.sdf

Formula	C₁₂H₂₁N₃O₂
MW	239.32
InChIKey	OTDGPKRCQXSTPV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.9756
PSA	81.14
MR	66.5832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.1334
PM7_Total_Energy_ev	-2907.08735
PM7_Electronic_Energy_ev	-19623.60661
PM7_Dipole_Debye	5.62349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	0.736
PM7_COSMO_Area_square_ang	288.67
PM7_COSMO_Volue_cubic_ang	316.2
PM7_Electron_Affinity_ev	-0.736
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	10.045
PM7_Global_Hardness_ev	5.0225
PM7_Global_Softness_ev	0.1991040318566451
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.255625
PM7_Electrophilicity_ev	1.8291769288203086
OPENEYE_Name	(2~{S})-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid
SMILES	c1c(ncn1CCC)CC(C(=O)O)CCCN
Canonical_SMILES	CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN
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/h16H
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)/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:5,7,8,9,11,10,6,1,2,12,3,4,15,13,14,17,16/rA:38cCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0239,-6.2584,0;-3.7238,-5.7484,0;-2.9977,-2.0906,0;
Duplicates	DB12099_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12099_p0.sdf