CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43007 (13193)

Formula C₁₄H₁₉N₃O₂

MW 261.32

InChIKey ONFQTORHROMJSV-HEBYQKOSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.0714

PSA 81.14

MR 76.3312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.43407

PM7_Total_Energy_ev -3125.60306

PM7_Electronic_Energy_ev -21729.44795

PM7_Dipole_Debye 5.15442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 295.21

PM7_COSMO_Volue_cubic_ang 324.6

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 8.332

PM7_Global_Hardness_ev 4.166

PM7_Global_Softness_ev 0.2400384061449832

PM7_Chemical_Potential_ev -3.97

PM7_Electronigativity_ev 3.97

PM7_Back_Donation_Energy_ev -1.0415

PM7_Electrophilicity_ev 1.8916106577052327

OPENEYE_Name 5-(2-amino-5,6-dimethyl-benzimidazol-1-yl)pentanoic acid

SMILES c1c(c(cc2c1nc(n2CCCCC(=O)O)N)C)C

Canonical_SMILES Cc1cc2c(cc1C)nc(n2CCCCC(=O)O)N

InChI 1/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)/f/h18H,15H2

InChI_3D 1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)

AuxInfo 1/1/N:9,10,12,13,11,14,1,2,3,4,5,6,8,7,17,15,16,18,19/E:(18,19)/F:9,10,12,13,11,14,1,2,3,4,5,6,8,7,17,15,16,19,18/rA:38nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;s4;s8;s11;s12;s13;s5d7;s6s7s14;s7;d8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s19;/rC:.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.239,6.072,0;-.8653,-.5012,0;-.8675,1.5033,0;3.93,5.121,0;3.6209,4.1699,0;3.3119,3.2189,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.2172,6.2799,0;3.5699,6.8152,0;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.0693,0;4.5358,.9353,0;3.7245,7.2907,0;

Duplicates ChEBI43007

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.sdf

Formula	C₁₄H₁₉N₃O₂
MW	261.32
InChIKey	ONFQTORHROMJSV-HEBYQKOSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.0714
PSA	81.14
MR	76.3312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.43407
PM7_Total_Energy_ev	-3125.60306
PM7_Electronic_Energy_ev	-21729.44795
PM7_Dipole_Debye	5.15442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	295.21
PM7_COSMO_Volue_cubic_ang	324.6
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	8.332
PM7_Global_Hardness_ev	4.166
PM7_Global_Softness_ev	0.2400384061449832
PM7_Chemical_Potential_ev	-3.97
PM7_Electronigativity_ev	3.97
PM7_Back_Donation_Energy_ev	-1.0415
PM7_Electrophilicity_ev	1.8916106577052327
OPENEYE_Name	5-(2-amino-5,6-dimethyl-benzimidazol-1-yl)pentanoic acid
SMILES	c1c(c(cc2c1nc(n2CCCCC(=O)O)N)C)C
Canonical_SMILES	Cc1cc2c(cc1C)nc(n2CCCCC(=O)O)N
InChI	1/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)/f/h18H,15H2
InChI_3D	1S/C14H19N3O2/c1-9-7-11-12(8-10(9)2)17(14(15)16-11)6-4-3-5-13(18)19/h7-8H,3-6H2,1-2H3,(H2,15,16)(H,18,19)
AuxInfo	1/1/N:9,10,12,13,11,14,1,2,3,4,5,6,8,7,17,15,16,18,19/E:(18,19)/F:9,10,12,13,11,14,1,2,3,4,5,6,8,7,17,15,16,19,18/rA:38nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;s4;s8;s11;s12;s13;s5d7;s6s7s14;s7;d8;s8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s19;/rC:.868,-.4979,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.239,6.072,0;-.8653,-.5012,0;-.8675,1.5033,0;3.93,5.121,0;3.6209,4.1699,0;3.3119,3.2189,0;3.0028,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;5.2172,6.2799,0;3.5699,6.8152,0;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5358,.0693,0;4.5358,.9353,0;3.7245,7.2907,0;
Duplicates	ChEBI43007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043000-0000043249/ChEBI43007.sdf