CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194979_p7 (108173)

Formula C₁₀H₁₄N₃

MW 176.24

InChIKey NCXZCKSFAVXJJR-QNZPWUBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 3

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 1.52

logP 0.2665

PSA 34.43

MR 54.8274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.87308

PM7_Total_Energy_ev -1968.46725

PM7_Electronic_Energy_ev -11951.90948

PM7_Dipole_Debye 11.74967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.99

PM7_LUMO_Energy_ev -4.016

PM7_COSMO_Area_square_ang 219.39

PM7_COSMO_Volue_cubic_ang 224.31

PM7_Electron_Affinity_ev 4.016

PM7_Ionization_Energy_ev 11.99

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -8.003

PM7_Electronigativity_ev 8.003

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 8.032105467770254

OPENEYE_Name methyl-[(1-methylbenzimidazol-2-yl)methyl]ammonium

SMILES c1ccc2c(c1)nc(n2C)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1nc2c(n1C)cccc2

InChI 1/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3/p+1/fC10H14N3/h11H/q+1

InChI_3D 1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3/p+1

AuxInfo 1/1/N:9,8,1,2,3,4,10,5,6,7,13,11,12/F:m/rA:27nCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;/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;6.2858,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.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;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,.0023,0;5.2858,1.0023,0;

Duplicates ChEBI194979_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.sdf

Formula	C₁₀H₁₄N₃
MW	176.24
InChIKey	NCXZCKSFAVXJJR-QNZPWUBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	3
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	1.52
logP	0.2665
PSA	34.43
MR	54.8274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.87308
PM7_Total_Energy_ev	-1968.46725
PM7_Electronic_Energy_ev	-11951.90948
PM7_Dipole_Debye	11.74967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.99
PM7_LUMO_Energy_ev	-4.016
PM7_COSMO_Area_square_ang	219.39
PM7_COSMO_Volue_cubic_ang	224.31
PM7_Electron_Affinity_ev	4.016
PM7_Ionization_Energy_ev	11.99
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-8.003
PM7_Electronigativity_ev	8.003
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	8.032105467770254
OPENEYE_Name	methyl-[(1-methylbenzimidazol-2-yl)methyl]ammonium
SMILES	c1ccc2c(c1)nc(n2C)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1nc2c(n1C)cccc2
InChI	1/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3/p+1/fC10H14N3/h11H/q+1
InChI_3D	1S/C10H13N3/c1-11-7-10-12-8-5-3-4-6-9(8)13(10)2/h3-6,11H,7H2,1-2H3/p+1
AuxInfo	1/1/N:9,8,1,2,3,4,10,5,6,7,13,11,12/F:m/rA:27nCCCCCCCCCCNNN+HHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s13;s13;/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;6.2858,.5024,0;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;5.2858,.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;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;4.2858,1.0023,0;4.2858,.0023,0;5.2858,.0023,0;5.2858,1.0023,0;
Duplicates	ChEBI194979_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p7.sdf