CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199368_t1 (2542332)

Formula C₁₃H₁₃N₃O₂

MW 243.26

InChIKey TTZNJMVBDTVOQO-VTORVXMGNA-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 22.77829

PM7_Total_Energy_ev -2919.04616

PM7_Electronic_Energy_ev -18722.12155

PM7_Dipole_Debye 6.12274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.977

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 267.84

PM7_COSMO_Volue_cubic_ang 284.56

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 7.977

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -4.055

PM7_Electronigativity_ev 4.055

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 2.0962550994390616

OPENEYE_Name ~{N}-(2-furylmethyl)-6-methoxy-1~{H}-benzimidazol-2-amine

SMILES c1cc(oc1)CNc2[nH]c3cc(ccc3n2)OC

Canonical_SMILES COc1ccc2c(c1)[nH]c(n2)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/h14,16H

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;s7s11;s8d11;s11s13;s6s10;s9s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s16;/rC:5.6225,3.821,0;.868,-.4979,0;;4.8792,3.1497,0;.868,1.5137,0;6.4879,3.32,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;-1.732,1.0008,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;6.2847,2.3404,0;-.8675,1.5033,0;5.5701,4.3182,0;.8677,-.9979,0;-.4327,-.2506,0;4.3901,3.2536,0;.868,2.0137,0;6.9443,3.5242,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;

Duplicates CHEMBL5199368_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.sdf

Formula	C₁₃H₁₃N₃O₂
MW	243.26
InChIKey	TTZNJMVBDTVOQO-VTORVXMGNA-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	22.77829
PM7_Total_Energy_ev	-2919.04616
PM7_Electronic_Energy_ev	-18722.12155
PM7_Dipole_Debye	6.12274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.977
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	267.84
PM7_COSMO_Volue_cubic_ang	284.56
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	7.977
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-4.055
PM7_Electronigativity_ev	4.055
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	2.0962550994390616
OPENEYE_Name	~{N}-(2-furylmethyl)-6-methoxy-1~{H}-benzimidazol-2-amine
SMILES	c1cc(oc1)CNc2[nH]c3cc(ccc3n2)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]c(n2)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/h14,16H
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;s7s11;s8d11;s11s13;s6s10;s9s12;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s16;/rC:5.6225,3.821,0;.868,-.4979,0;;4.8792,3.1497,0;.868,1.5137,0;6.4879,3.32,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;5.2857,2.2344,0;3.2858,.5022,0;-1.732,1.0008,0;4.7857,1.3683,0;2.6938,1.3168,0;2.6938,-.3126,0;4.2858,.5023,0;6.2847,2.3404,0;-.8675,1.5033,0;5.5701,4.3182,0;.8677,-.9979,0;-.4327,-.2506,0;4.3901,3.2536,0;.868,2.0137,0;6.9443,3.5242,0;-1.9833,1.433,0;-1.4808,.5685,0;-2.1643,.7495,0;5.2188,1.1183,0;4.3527,1.6183,0;2.8483,1.7923,0;4.5358,.0693,0;
Duplicates	CHEMBL5199368_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199368_t1.sdf