CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190393_p0 (104451)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey TVKHGXPZBZKXFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

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 1.36

logP 1.6959

PSA 16.13

MR 53.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.79443

PM7_Total_Energy_ev -1761.54575

PM7_Electronic_Energy_ev -10132.20139

PM7_Dipole_Debye 3.74935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.708

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 201.18

PM7_COSMO_Volue_cubic_ang 208.23

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 7.708

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -4.023

PM7_Electronigativity_ev 4.023

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 2.1960012211668927

OPENEYE_Name 3-(1-methyl-2,3-dihydropyrrol-5-yl)pyridine

SMILES c1cc(cnc1)C2=CCCN2C

Canonical_SMILES CN1CCC=C1c1cccnc1

InChI 1/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3

InChI_3D 1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3

AuxInfo 1/0/N:10,1,8,2,6,3,9,4,5,7,11,12/rA:24cCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;s8;;d3s4;s7s9s10;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8329,-.9987,0;1.7328,-.0038,0;2.8121,-1.2087,0;3.3166,-.3435,0;2.8543,1.3827,0;0,2.0104,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4602,-1.3321,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;2.3653,1.4868,0;3.3433,1.2785,0;2.9584,1.8717,0;

Duplicates ChEBI190393_p0;ChEBI193521_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	TVKHGXPZBZKXFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
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	1.36
logP	1.6959
PSA	16.13
MR	53.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.79443
PM7_Total_Energy_ev	-1761.54575
PM7_Electronic_Energy_ev	-10132.20139
PM7_Dipole_Debye	3.74935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.708
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	201.18
PM7_COSMO_Volue_cubic_ang	208.23
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	7.708
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-4.023
PM7_Electronigativity_ev	4.023
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	2.1960012211668927
OPENEYE_Name	3-(1-methyl-2,3-dihydropyrrol-5-yl)pyridine
SMILES	c1cc(cnc1)C2=CCCN2C
Canonical_SMILES	CN1CCC=C1c1cccnc1
InChI	1/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3
InChI_3D	1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3
AuxInfo	1/0/N:10,1,8,2,6,3,9,4,5,7,11,12/rA:24cCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5d6;s6;s8;;d3s4;s7s9s10;s1;s2;s3;s4;s6;s8;s8;s9;s9;s10;s10;s10;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.8329,-.9987,0;1.7328,-.0038,0;2.8121,-1.2087,0;3.3166,-.3435,0;2.8543,1.3827,0;0,2.0104,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4602,-1.3321,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;2.3653,1.4868,0;3.3433,1.2785,0;2.9584,1.8717,0;
Duplicates	ChEBI190393_p0;ChEBI193521_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190393_p0.sdf