CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17963_p0 (6739)

Formula C₁₂H₁₅N

MW 173.26

InChIKey PLRACCBDVIHHLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.3434

PSA 3.24

MR 60.458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.07498

PM7_Total_Energy_ev -1861.90449

PM7_Electronic_Energy_ev -11390.11996

PM7_Dipole_Debye 1.80913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 221.29

PM7_COSMO_Volue_cubic_ang 231.59

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.1349161488896558

OPENEYE_Name (1~{R})-1-methyl-4-phenyl-3,6-dihydro-2~{H}-pyridine

SMILES c1ccc(cc1)C2=CCN(CC2)C

Canonical_SMILES CN1CCC(=CC1)c1ccccc1

InChI 1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

InChI_3D 1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates ChEBI17963_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.sdf

Formula	C₁₂H₁₅N
MW	173.26
InChIKey	PLRACCBDVIHHLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.3434
PSA	3.24
MR	60.458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.07498
PM7_Total_Energy_ev	-1861.90449
PM7_Electronic_Energy_ev	-11390.11996
PM7_Dipole_Debye	1.80913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	221.29
PM7_COSMO_Volue_cubic_ang	231.59
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.1349161488896558
OPENEYE_Name	(1~{R})-1-methyl-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(cc1)C2=CCN(CC2)C
Canonical_SMILES	CN1CCC(=CC1)c1ccccc1
InChI	1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
InChI_3D	1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,7,10,9,11,6,8,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6d7;s7;s8;s10;;s9s11s12;s1;s2;s3;s4;s5;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-1,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	ChEBI17963_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17963_p0.sdf