CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110016_s0_p7_t0 (10803)

Formula C₁₀H₁₅N₃O₂

MW 209.25

InChIKey JACQZXHYSFGPCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.1556

PSA 88.04

MR 64.4572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.0697

PM7_Total_Energy_ev -2548.3577

PM7_Electronic_Energy_ev -15630.07231

PM7_Dipole_Debye 11.77814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 224.16

PM7_COSMO_Volue_cubic_ang 247.74

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 4.363

PM7_Global_Hardness_ev 2.1815

PM7_Global_Softness_ev 0.4584001833600733

PM7_Chemical_Potential_ev -6.4415

PM7_Electronigativity_ev 6.4415

PM7_Back_Donation_Energy_ev -0.545375

PM7_Electrophilicity_ev 9.510181583772633

OPENEYE_Name (2~{S})-2-amino-3-(4,5,6,7-tetrahydrobenzimidazol-2-ylium-2-yl)propanoate

SMILES C12=N[C+](N=C1CCCC2)CC(C(=O)[O-])N

Canonical_SMILES N[C@H](C(=O)O)C[C@@H]1N=C2C(=N1)CCCC2

InChI 1/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h6H,1-5,11H2

InChI_3D 1S/C10H15N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h6,9H,1-5,11H2,(H,14,15)/t6-/m0/s1

AuxInfo 1/0/N:7,8,5,6,9,10,1,2,3,4,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/CRV:9+1,15-1/rA:28cCCC+CCCCCCCNNNOO-HHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6s7;s3;s4s9;d1s3;d2s3;s10;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;/rC:1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.2858,-.5034,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.2858,-.5035,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-1.5035,0;6.7859,-1.3694,0;6.7857,.3626,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-.0035,0;5.7189,-1.7535,0;4.8529,-1.7535,0;

Duplicates CHEMBL110016_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₃O₂
MW	209.25
InChIKey	JACQZXHYSFGPCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.1556
PSA	88.04
MR	64.4572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.0697
PM7_Total_Energy_ev	-2548.3577
PM7_Electronic_Energy_ev	-15630.07231
PM7_Dipole_Debye	11.77814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	224.16
PM7_COSMO_Volue_cubic_ang	247.74
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	4.363
PM7_Global_Hardness_ev	2.1815
PM7_Global_Softness_ev	0.4584001833600733
PM7_Chemical_Potential_ev	-6.4415
PM7_Electronigativity_ev	6.4415
PM7_Back_Donation_Energy_ev	-0.545375
PM7_Electrophilicity_ev	9.510181583772633
OPENEYE_Name	(2~{S})-2-amino-3-(4,5,6,7-tetrahydrobenzimidazol-2-ylium-2-yl)propanoate
SMILES	C12=N[C+](N=C1CCCC2)CC(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)C[C@@H]1N=C2C(=N1)CCCC2
InChI	1/C10H13N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h6H,1-5,11H2
InChI_3D	1S/C10H15N3O2/c11-6(10(14)15)5-9-12-7-3-1-2-4-8(7)13-9/h6,9H,1-5,11H2,(H,14,15)/t6-/m0/s1
AuxInfo	1/0/N:7,8,5,6,9,10,1,2,3,4,13,11,12,14,15/E:(1,2)(3,4)(7,8)(12,13)(14,15)/CRV:9+1,15-1/rA:28cCCC+CCCCCCCNNNOO-HHHHHHHHHHHHH/rB:s1;;;s1;s2;s5;s6s7;s3;s4s9;d1s3;d2s3;s10;d4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;/rC:1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;6.2858,-.5034,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;4.2858,-.5035,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;5.2859,-1.5035,0;6.7859,-1.3694,0;6.7857,.3626,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-.0035,0;5.7189,-1.7535,0;4.8529,-1.7535,0;
Duplicates	CHEMBL110016_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110016_s0_p7_t0.sdf