CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195084_p0 (108279)

Formula C₁₁H₁₆N₂

MW 176.26

InChIKey BXTWTBYGOKOWQX-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 25.21575

PM7_Total_Energy_ev -1939.25716

PM7_Electronic_Energy_ev -12028.68968

PM7_Dipole_Debye 4.56342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev 0.385

PM7_COSMO_Area_square_ang 224.26

PM7_COSMO_Volue_cubic_ang 235.11

PM7_Electron_Affinity_ev -0.385

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -3.7505

PM7_Electronigativity_ev 3.7505

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 1.7006710494498851

OPENEYE_Name (3-pyrrolidin-1-ylphenyl)methanamine

SMILES c1cc(cc(c1)N2CCCC2)CN

Canonical_SMILES NCc1cccc(c1)N1CCCC1

InChI 1/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2

InChI_3D 1S/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2

AuxInfo 1/0/N:7,8,1,2,3,9,10,4,11,5,6,13,12/E:(1,2)(6,7)/rA:29nCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s5;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;-.3705,4.0542,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2366,4.5541,0;.5008,1.5426,0;-2.1027,5.054,0;1.7967,4.3081,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.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;-.9866,4.9871,0;-1.4866,4.1211,0;-2.1027,5.554,0;-2.5357,4.804,0;

Duplicates ChEBI195084_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.sdf

Formula	C₁₁H₁₆N₂
MW	176.26
InChIKey	BXTWTBYGOKOWQX-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	25.21575
PM7_Total_Energy_ev	-1939.25716
PM7_Electronic_Energy_ev	-12028.68968
PM7_Dipole_Debye	4.56342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	0.385
PM7_COSMO_Area_square_ang	224.26
PM7_COSMO_Volue_cubic_ang	235.11
PM7_Electron_Affinity_ev	-0.385
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-3.7505
PM7_Electronigativity_ev	3.7505
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	1.7006710494498851
OPENEYE_Name	(3-pyrrolidin-1-ylphenyl)methanamine
SMILES	c1cc(cc(c1)N2CCCC2)CN
Canonical_SMILES	NCc1cccc(c1)N1CCCC1
InChI	1/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
InChI_3D	1S/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
AuxInfo	1/0/N:7,8,1,2,3,9,10,4,11,5,6,13,12/E:(1,2)(6,7)/rA:29nCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s5;s6s9s10;s11;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;/rC:1.3645,4.0568,0;.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;-.3705,4.0542,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2366,4.5541,0;.5008,1.5426,0;-2.1027,5.054,0;1.7967,4.3081,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.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;-.9866,4.9871,0;-1.4866,4.1211,0;-2.1027,5.554,0;-2.5357,4.804,0;
Duplicates	ChEBI195084_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p0.sdf