CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194592 (107764)

Formula C₈H₉N₃

MW 147.18

InChIKey XDFZKQJLNGNJAN-JSGPKCTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.7367

PSA 43.84

MR 45.3994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.53825

PM7_Total_Energy_ev -1661.67717

PM7_Electronic_Energy_ev -8887.04673

PM7_Dipole_Debye 5.13348

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev 0.067

PM7_COSMO_Area_square_ang 178.09

PM7_COSMO_Volue_cubic_ang 178.11

PM7_Electron_Affinity_ev -0.067

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev -4.1495

PM7_Electronigativity_ev 4.1495

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 2.041782313530179

OPENEYE_Name 1-methylbenzimidazol-2-amine

SMILES c1ccc2c(c1)nc(n2C)N

Canonical_SMILES Cn1c(N)nc2c1cccc2

InChI 1/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)

AuxInfo 1/1/N:8,1,2,3,4,5,6,7,11,9,10/F:m/rA:20nCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7s8;s7;s1;s2;s3;s4;s8;s8;s8;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.5358,.9353,0;4.5358,.0693,0;

Duplicates ChEBI194592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.sdf

Formula	C₈H₉N₃
MW	147.18
InChIKey	XDFZKQJLNGNJAN-JSGPKCTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.7367
PSA	43.84
MR	45.3994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.53825
PM7_Total_Energy_ev	-1661.67717
PM7_Electronic_Energy_ev	-8887.04673
PM7_Dipole_Debye	5.13348
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	0.067
PM7_COSMO_Area_square_ang	178.09
PM7_COSMO_Volue_cubic_ang	178.11
PM7_Electron_Affinity_ev	-0.067
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	-4.1495
PM7_Electronigativity_ev	4.1495
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	2.041782313530179
OPENEYE_Name	1-methylbenzimidazol-2-amine
SMILES	c1ccc2c(c1)nc(n2C)N
Canonical_SMILES	Cn1c(N)nc2c1cccc2
InChI	1/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
AuxInfo	1/1/N:8,1,2,3,4,5,6,7,11,9,10/F:m/rA:20nCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5d7;s6s7s8;s7;s1;s2;s3;s4;s8;s8;s8;s11;s11;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.5273,2.4224,0;3.1574,2.7434,0;3.4784,2.1133,0;4.5358,.9353,0;4.5358,.0693,0;
Duplicates	ChEBI194592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194592.sdf