CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182593_p7 (97640)

Formula C₇H₁₁N₂

MW 123.18

InChIKey VHYFNPMBLIVWCW-IPSMKYAPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.5667

PSA 17.38

MR 39.3387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.62413

PM7_Total_Energy_ev -1373.9956

PM7_Electronic_Energy_ev -7030.64935

PM7_Dipole_Debye 2.73649

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -12.882

PM7_LUMO_Energy_ev -4.772

PM7_COSMO_Area_square_ang 166.34

PM7_COSMO_Volue_cubic_ang 163.8

PM7_Electron_Affinity_ev 4.772

PM7_Ionization_Energy_ev 12.882

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -8.827

PM7_Electronigativity_ev 8.827

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 9.607389519112207

OPENEYE_Name ~{N},~{N}-dimethylpyridin-1-ium-4-amine

SMILES c1c[nH+]ccc1N(C)C

Canonical_SMILES CN(c1cc[nH+]cc1)C

InChI 1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1/fC7H11N2/h8H/q+1

InChI_3D 1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1

AuxInfo 1/1/N:6,7,1,2,3,4,5,8,9/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:20nCCCCCCCN+NHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s3d4;s5s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;-.866,-1.5,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;0,2.5104,0;

Duplicates ChEBI182593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.sdf

Formula	C₇H₁₁N₂
MW	123.18
InChIKey	VHYFNPMBLIVWCW-IPSMKYAPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.5667
PSA	17.38
MR	39.3387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.62413
PM7_Total_Energy_ev	-1373.9956
PM7_Electronic_Energy_ev	-7030.64935
PM7_Dipole_Debye	2.73649
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-12.882
PM7_LUMO_Energy_ev	-4.772
PM7_COSMO_Area_square_ang	166.34
PM7_COSMO_Volue_cubic_ang	163.8
PM7_Electron_Affinity_ev	4.772
PM7_Ionization_Energy_ev	12.882
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-8.827
PM7_Electronigativity_ev	8.827
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	9.607389519112207
OPENEYE_Name	~{N},~{N}-dimethylpyridin-1-ium-4-amine
SMILES	c1c[nH+]ccc1N(C)C
Canonical_SMILES	CN(c1cc[nH+]cc1)C
InChI	1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1/fC7H11N2/h8H/q+1
InChI_3D	1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3/p+1
AuxInfo	1/1/N:6,7,1,2,3,4,5,8,9/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:20nCCCCCCCN+NHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s3d4;s5s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;-.866,-1.5,0;0,2.0104,0;0,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-.616,-1.933,0;-1.116,-1.067,0;-1.299,-1.75,0;0,2.5104,0;
Duplicates	ChEBI182593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p7.sdf