CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110016_s0_p0_t1 (10802)

Formula C₁₀H₁₃N₃O₂

MW 207.23

InChIKey QEONMIXQFJUYJN-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -1.9979

PSA 93.62

MR 56.6986

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.37539

PM7_Total_Energy_ev -2551.19148

PM7_Electronic_Energy_ev -15327.0353

PM7_Dipole_Debye 7.94248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.768

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 228.73

PM7_COSMO_Volue_cubic_ang 237.35

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 7.768

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.037

PM7_Electronigativity_ev 4.037

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.1840483784508176

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5,6-dihydro-1~{H}-benzimidazol-2-yl)propanoate

SMILES C1=c2c(=CCC1)[nH]c(n2)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cc1nc2=CCCC=c2[nH]1)[NH3+]

InChI 1/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h3-4,6H,1-2,5,11H2,(H,12,13)(H,14,15)/f/h11-12H

InChI_3D 1S/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h3-4,6H,1-2,5,11H2,(H,12,13)(H,14,15)/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,8,1,2,9,10,3,4,5,6,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/F:8,7,2,1,9,10,4,3,5,6,13,12,11,14,15/E:(14,15)/rA:28cCCCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:;d1;d2s3;;;s1;s2s7;s5;s6s9;s3d5;s4s5;s10;s6;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s13;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.2859,-.4977,0;;0,1.0058,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2858,.5024,0;6.1519,-.9976,0;4.4199,-.9977,0;.8677,-.9979,0;.868,2.0137,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;2.8483,1.7923,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;

Duplicates CHEMBL110016_s0_p0_t1;CHEMBL110016_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.sdf

Formula	C₁₀H₁₃N₃O₂
MW	207.23
InChIKey	QEONMIXQFJUYJN-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-1.9979
PSA	93.62
MR	56.6986
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.37539
PM7_Total_Energy_ev	-2551.19148
PM7_Electronic_Energy_ev	-15327.0353
PM7_Dipole_Debye	7.94248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.768
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	228.73
PM7_COSMO_Volue_cubic_ang	237.35
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	7.768
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.037
PM7_Electronigativity_ev	4.037
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.1840483784508176
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5,6-dihydro-1~{H}-benzimidazol-2-yl)propanoate
SMILES	C1=c2c(=CCC1)[nH]c(n2)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cc1nc2=CCCC=c2[nH]1)[NH3+]
InChI	1/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h3-4,6H,1-2,5,11H2,(H,12,13)(H,14,15)/f/h11-12H
InChI_3D	1S/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h3-4,6H,1-2,5,11H2,(H,12,13)(H,14,15)/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,8,1,2,9,10,3,4,5,6,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/F:8,7,2,1,9,10,4,3,5,6,13,12,11,14,15/E:(14,15)/rA:28cCCCCCCCCCCNNN+O-OHHHHHHHHHHHHH/rB:;d1;d2s3;;;s1;s2s7;s5;s6s9;s3d5;s4s5;s10;s6;d6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s12;s13;s13;s13;/rC:.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.2859,-.4977,0;;0,1.0058,0;4.2858,.5023,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;6.2858,.5024,0;6.1519,-.9976,0;4.4199,-.9977,0;.8677,-.9979,0;.868,2.0137,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,1.0023,0;2.8483,1.7923,0;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;
Duplicates	CHEMBL110016_s0_p0_t1;CHEMBL110016_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p0_t1.sdf