CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199368_t0 (2542331)

Formula C₁₃H₁₃N₃O₂

MW 243.26

InChIKey TTZNJMVBDTVOQO-VPQZEOPVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.8496

PSA 63.08

MR 68.6444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.27149

PM7_Total_Energy_ev -2919.06341

PM7_Electronic_Energy_ev -18388.97242

PM7_Dipole_Debye 3.50686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.262

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 271.75

PM7_COSMO_Volue_cubic_ang 284.11

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 8.262

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.173

PM7_Electronigativity_ev 4.173

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.1293628026412326

OPENEYE_Name ~{N}-(2-furylmethyl)-5-methoxy-1~{H}-benzimidazol-2-amine

SMILES c1cc(oc1)CNc2nc3cc(ccc3[nH]2)OC

Canonical_SMILES COc1ccc2c(c1)nc([nH]2)NCc1ccco1

InChI 1/C13H13N3O2/c1-17-9-4-5-11-12(7-9)16-13(15-11)14-8-10-3-2-6-18-10/h2-7H,8H2,1H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H13N3O2/c1-17-9-4-5-11-12(7-9)16-13(15-11)14-8-10-3-2-6-18-10/h2-7H,8H2,1H3,(H2,14,15,16)

AuxInfo 1/1/N:12,1,4,3,2,6,5,13,9,10,8,7,11,16,15,14,18,17/F:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;;;s10;s7d11;s8s11;s11s13;s6s10;s9s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;s16;/rC:5.6225,2.8152,0;.868,.5079,0;;4.8792,2.1439,0;.868,-1.5037,0;6.4879,2.3142,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.2857,1.2286,0;3.2858,-.5036,0;-1.732,-1.0082,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.2847,1.3346,0;-.8653,-1.507,0;5.5701,3.3124,0;.868,1.0079,0;-.4337,.2487,0;4.3901,2.2478,0;.8677,-2.0037,0;6.9443,2.5184,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;4.5358,-.9365,0;

Duplicates CHEMBL5199368_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.sdf

Formula	C₁₃H₁₃N₃O₂
MW	243.26
InChIKey	TTZNJMVBDTVOQO-VPQZEOPVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.8496
PSA	63.08
MR	68.6444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.27149
PM7_Total_Energy_ev	-2919.06341
PM7_Electronic_Energy_ev	-18388.97242
PM7_Dipole_Debye	3.50686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.262
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	271.75
PM7_COSMO_Volue_cubic_ang	284.11
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	8.262
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.173
PM7_Electronigativity_ev	4.173
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.1293628026412326
OPENEYE_Name	~{N}-(2-furylmethyl)-5-methoxy-1~{H}-benzimidazol-2-amine
SMILES	c1cc(oc1)CNc2nc3cc(ccc3[nH]2)OC
Canonical_SMILES	COc1ccc2c(c1)nc([nH]2)NCc1ccco1
InChI	1/C13H13N3O2/c1-17-9-4-5-11-12(7-9)16-13(15-11)14-8-10-3-2-6-18-10/h2-7H,8H2,1H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H13N3O2/c1-17-9-4-5-11-12(7-9)16-13(15-11)14-8-10-3-2-6-18-10/h2-7H,8H2,1H3,(H2,14,15,16)
AuxInfo	1/1/N:12,1,4,3,2,6,5,13,9,10,8,7,11,16,15,14,18,17/F:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;;;s10;s7d11;s8s11;s11s13;s6s10;s9s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s15;s16;/rC:5.6225,2.8152,0;.868,.5079,0;;4.8792,2.1439,0;.868,-1.5037,0;6.4879,2.3142,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;5.2857,1.2286,0;3.2858,-.5036,0;-1.732,-1.0082,0;4.7857,.3625,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.2847,1.3346,0;-.8653,-1.507,0;5.5701,3.3124,0;.868,1.0079,0;-.4337,.2487,0;4.3901,2.2478,0;.8677,-2.0037,0;6.9443,2.5184,0;-1.4827,-.5749,0;-1.9814,-1.4416,0;-2.1654,-.7588,0;5.2188,.1125,0;4.3527,.6125,0;2.8483,.7865,0;4.5358,-.9365,0;
Duplicates	CHEMBL5199368_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t0.sdf