CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195059_p7 (108254)

Formula C₁₁H₁₇N₂

MW 177.27

InChIKey PLXNYYYHSZRVJH-BLRXWWQQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.0937

PSA 30.88

MR 60.0151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.64175

PM7_Total_Energy_ev -1946.48171

PM7_Electronic_Energy_ev -12788.75544

PM7_Dipole_Debye 7.54758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.78

PM7_LUMO_Energy_ev -3.715

PM7_COSMO_Area_square_ang 217.22

PM7_COSMO_Volue_cubic_ang 236.46

PM7_Electron_Affinity_ev 3.715

PM7_Ionization_Energy_ev 12.78

PM7_Energy_Gap_ev 9.065

PM7_Global_Hardness_ev 4.5325

PM7_Global_Softness_ev 0.2206287920573635

PM7_Chemical_Potential_ev -8.2475

PM7_Electronigativity_ev 8.2475

PM7_Back_Donation_Energy_ev -1.133125

PM7_Electrophilicity_ev 7.503723800330943

OPENEYE_Name (2-pyrrolidin-1-ylphenyl)methylammonium

SMILES c1ccc(c(c1)C[NH3+])N2CCCC2

Canonical_SMILES [NH3+]Cc1ccccc1N1CCCC1

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/p+1/fC11H17N2/h12H/q+1

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/p+1

AuxInfo 1/1/N:1,2,7,8,3,4,9,10,11,5,6,13,12/E:(3,4)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/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;s13;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2369,3.3002,0;.5008,1.5426,0;-2.1036,2.8014,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;.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;-.9875,2.8668,0;-1.4863,3.7336,0;-1.8542,2.3681,0;-2.353,3.2348,0;-2.537,2.5521,0;

Duplicates ChEBI195059_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.sdf

Formula	C₁₁H₁₇N₂
MW	177.27
InChIKey	PLXNYYYHSZRVJH-BLRXWWQQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.0937
PSA	30.88
MR	60.0151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.64175
PM7_Total_Energy_ev	-1946.48171
PM7_Electronic_Energy_ev	-12788.75544
PM7_Dipole_Debye	7.54758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.78
PM7_LUMO_Energy_ev	-3.715
PM7_COSMO_Area_square_ang	217.22
PM7_COSMO_Volue_cubic_ang	236.46
PM7_Electron_Affinity_ev	3.715
PM7_Ionization_Energy_ev	12.78
PM7_Energy_Gap_ev	9.065
PM7_Global_Hardness_ev	4.5325
PM7_Global_Softness_ev	0.2206287920573635
PM7_Chemical_Potential_ev	-8.2475
PM7_Electronigativity_ev	8.2475
PM7_Back_Donation_Energy_ev	-1.133125
PM7_Electrophilicity_ev	7.503723800330943
OPENEYE_Name	(2-pyrrolidin-1-ylphenyl)methylammonium
SMILES	c1ccc(c(c1)C[NH3+])N2CCCC2
Canonical_SMILES	[NH3+]Cc1ccccc1N1CCCC1
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/p+1/fC11H17N2/h12H/q+1
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/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,9,10,11,5,6,13,12/E:(3,4)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/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;s13;/rC:.4951,5.303,0;1.3633,4.8068,0;-.3717,4.8042,0;1.3648,3.8016,0;-.3702,3.799,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2369,3.3002,0;.5008,1.5426,0;-2.1036,2.8014,0;.4943,5.803,0;1.7956,5.0581,0;-.8047,5.0541,0;1.799,3.5536,0;.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;-.9875,2.8668,0;-1.4863,3.7336,0;-1.8542,2.3681,0;-2.353,3.2348,0;-2.537,2.5521,0;
Duplicates	ChEBI195059_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195059_p7.sdf