CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194979_p0 (108172)

Formula C₁₀H₁₃N₃

MW 175.23

InChIKey NCXZCKSFAVXJJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.6836

PSA 29.85

MR 53.5697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.12693

PM7_Total_Energy_ev -1961.41853

PM7_Electronic_Energy_ev -11702.78533

PM7_Dipole_Debye 3.34639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 216.34

PM7_COSMO_Volue_cubic_ang 224.26

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.3349718027645485

OPENEYE_Name ~{N}-methyl-1-(1-methylbenzimidazol-2-yl)methanamine

SMILES c1ccc2c(c1)nc(n2C)CNC

Canonical_SMILES CNCc1nc2c(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

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

AuxInfo 1/0/N:9,8,1,2,3,4,10,5,6,7,13,11,12/rA:26nCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;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;5.7858,-.3637,0;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;6.2188,-.1137,0;5.3529,-.6137,0;6.0359,-.7967,0;4.2858,1.0023,0;4.2858,.0023,0;5.5358,.9353,0;

Duplicates ChEBI194979_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.sdf

Formula	C₁₀H₁₃N₃
MW	175.23
InChIKey	NCXZCKSFAVXJJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.6836
PSA	29.85
MR	53.5697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.12693
PM7_Total_Energy_ev	-1961.41853
PM7_Electronic_Energy_ev	-11702.78533
PM7_Dipole_Debye	3.34639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	216.34
PM7_COSMO_Volue_cubic_ang	224.26
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.3349718027645485
OPENEYE_Name	~{N}-methyl-1-(1-methylbenzimidazol-2-yl)methanamine
SMILES	c1ccc2c(c1)nc(n2C)CNC
Canonical_SMILES	CNCc1nc2c(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
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
AuxInfo	1/0/N:9,8,1,2,3,4,10,5,6,7,13,11,12/rA:26nCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;s5d7;s6s7s8;s9s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;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;5.7858,-.3637,0;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;6.2188,-.1137,0;5.3529,-.6137,0;6.0359,-.7967,0;4.2858,1.0023,0;4.2858,.0023,0;5.5358,.9353,0;
Duplicates	ChEBI194979_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194979_p0.sdf