CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195084_p7 (108280)

Formula C₁₁H₁₇N₂

MW 177.27

InChIKey BXTWTBYGOKOWQX-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 168.92211

PM7_Total_Energy_ev -1946.34787

PM7_Electronic_Energy_ev -12279.35865

PM7_Dipole_Debye 13.18808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.874

PM7_COSMO_Area_square_ang 226.85

PM7_COSMO_Volue_cubic_ang 237.29

PM7_Electron_Affinity_ev 3.874

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -7.415

PM7_Electronigativity_ev 7.415

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 7.763657865009884

OPENEYE_Name (3-pyrrolidin-1-ylphenyl)methylammonium

SMILES c1cc(cc(c1)N2CCCC2)C[NH3+]

Canonical_SMILES [NH3+]Cc1cccc(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/p+1/fC11H17N2/h12H/q+1

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/p+1

AuxInfo 1/1/N:7,8,1,2,3,9,10,4,11,5,6,13,12/E:(1,2)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/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;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;-1.8862,4.9291,0;.5008,1.5426,0;-1.3862,5.7951,0;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;-2.3192,5.179,0;-2.1361,4.496,0;-1.8193,6.0451,0;-.9532,5.5452,0;-1.1363,6.2282,0;

Duplicates ChEBI195084_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.sdf

Formula	C₁₁H₁₇N₂
MW	177.27
InChIKey	BXTWTBYGOKOWQX-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	168.92211
PM7_Total_Energy_ev	-1946.34787
PM7_Electronic_Energy_ev	-12279.35865
PM7_Dipole_Debye	13.18808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.874
PM7_COSMO_Area_square_ang	226.85
PM7_COSMO_Volue_cubic_ang	237.29
PM7_Electron_Affinity_ev	3.874
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-7.415
PM7_Electronigativity_ev	7.415
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	7.763657865009884
OPENEYE_Name	(3-pyrrolidin-1-ylphenyl)methylammonium
SMILES	c1cc(cc(c1)N2CCCC2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1cccc(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/p+1/fC11H17N2/h12H/q+1
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/p+1
AuxInfo	1/1/N:7,8,1,2,3,9,10,4,11,5,6,13,12/E:(1,2)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/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;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;-1.8862,4.9291,0;.5008,1.5426,0;-1.3862,5.7951,0;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;-2.3192,5.179,0;-2.1361,4.496,0;-1.8193,6.0451,0;-.9532,5.5452,0;-1.1363,6.2282,0;
Duplicates	ChEBI195084_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195084_p7.sdf