CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195059_p0 (108253)

Formula C₁₁H₁₆N₂

MW 176.26

InChIKey PLXNYYYHSZRVJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5108

PSA 29.26

MR 58.7574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.32449

PM7_Total_Energy_ev -1938.98909

PM7_Electronic_Energy_ev -12440.38254

PM7_Dipole_Debye 3.10272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 216.34

PM7_COSMO_Volue_cubic_ang 236.41

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.071

PM7_Electronigativity_ev 4.071

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 1.9488524223894639

OPENEYE_Name (2-pyrrolidin-1-ylphenyl)methanamine

SMILES c1ccc(c(c1)CN)N2CCCC2

Canonical_SMILES NCc1ccccc1N1CCCC1

InChI 1/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2

InChI_3D 1S/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2

AuxInfo 1/0/N:1,2,7,8,3,4,9,10,11,5,6,13,12/E:(3,4)(7,8)/rA:29nCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8858,2.1761,0;.5008,1.5426,0;-2.7525,1.6774,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1352,2.6095,0;-1.6364,1.7428,0;-3.1852,1.928,0;-2.7532,1.1774,0;

Duplicates ChEBI195059_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.sdf

Formula	C₁₁H₁₆N₂
MW	176.26
InChIKey	PLXNYYYHSZRVJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5108
PSA	29.26
MR	58.7574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.32449
PM7_Total_Energy_ev	-1938.98909
PM7_Electronic_Energy_ev	-12440.38254
PM7_Dipole_Debye	3.10272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	216.34
PM7_COSMO_Volue_cubic_ang	236.41
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.071
PM7_Electronigativity_ev	4.071
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	1.9488524223894639
OPENEYE_Name	(2-pyrrolidin-1-ylphenyl)methanamine
SMILES	c1ccc(c(c1)CN)N2CCCC2
Canonical_SMILES	NCc1ccccc1N1CCCC1
InChI	1/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
InChI_3D	1S/C11H16N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-2,5-6H,3-4,7-9,12H2
AuxInfo	1/0/N:1,2,7,8,3,4,9,10,11,5,6,13,12/E:(3,4)(7,8)/rA:29nCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s5;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:.4962,4.553,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8858,2.1761,0;.5008,1.5426,0;-2.7525,1.6774,0;.4954,5.053,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1352,2.6095,0;-1.6364,1.7428,0;-3.1852,1.928,0;-2.7532,1.1774,0;
Duplicates	ChEBI195059_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p0.sdf