CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182593_p0 (97639)

Formula C₇H₁₀N₂

MW 122.17

InChIKey VHYFNPMBLIVWCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.1476

PSA 16.13

MR 38.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.7989

PM7_Total_Energy_ev -1366.69169

PM7_Electronic_Energy_ev -6805.48941

PM7_Dipole_Debye 5.40437

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 164.47

PM7_COSMO_Volue_cubic_ang 162.02

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 1.9553289626363426

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

SMILES c1cnccc1N(C)C

Canonical_SMILES CN(c1ccncc1)C

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

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

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1d2;;;s3d4;s5s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;/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;

Duplicates ChEBI182593_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.sdf

Formula	C₇H₁₀N₂
MW	122.17
InChIKey	VHYFNPMBLIVWCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.1476
PSA	16.13
MR	38.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.7989
PM7_Total_Energy_ev	-1366.69169
PM7_Electronic_Energy_ev	-6805.48941
PM7_Dipole_Debye	5.40437
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	164.47
PM7_COSMO_Volue_cubic_ang	162.02
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	1.9553289626363426
OPENEYE_Name	~{N},~{N}-dimethylpyridin-4-amine
SMILES	c1cnccc1N(C)C
Canonical_SMILES	CN(c1ccncc1)C
InChI	1/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
InChI_3D	1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9/E:(1,2)(3,4)(5,6)/rA:19nCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1d2;;;s3d4;s5s6s7;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;/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;
Duplicates	ChEBI182593_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182593_p0.sdf