CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28136_p7 (8051)

Formula C₁₁H₁₅N₂

MW 175.25

InChIKey NCIKQJBVUNUXLW-MHAWQDMONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 0.9036

PSA 32.4

MR 56.9381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 183.91697

PM7_Total_Energy_ev -1919.05507

PM7_Electronic_Energy_ev -11643.69444

PM7_Dipole_Debye 14.60323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.248

PM7_LUMO_Energy_ev -3.896

PM7_COSMO_Area_square_ang 226.46

PM7_COSMO_Volue_cubic_ang 231.83

PM7_Electron_Affinity_ev 3.896

PM7_Ionization_Energy_ev 11.248

PM7_Energy_Gap_ev 7.352

PM7_Global_Hardness_ev 3.676

PM7_Global_Softness_ev 0.2720348204570185

PM7_Chemical_Potential_ev -7.572

PM7_Electronigativity_ev 7.572

PM7_Back_Donation_Energy_ev -0.919

PM7_Electrophilicity_ev 7.798583242655059

OPENEYE_Name 2-(1~{H}-indol-3-yl)ethyl-methyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1c[nH]c2c1cccc2

InChI 1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1/fC11H15N2/h12H/q+1

InChI_3D 1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1

AuxInfo 1/1/N:9,1,2,3,4,10,11,5,7,6,8,13,12/F:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s10;s5s8;s9s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates ChEBI28136_p7;ChEBI193123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.sdf

Formula	C₁₁H₁₅N₂
MW	175.25
InChIKey	NCIKQJBVUNUXLW-MHAWQDMONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	0.9036
PSA	32.4
MR	56.9381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	183.91697
PM7_Total_Energy_ev	-1919.05507
PM7_Electronic_Energy_ev	-11643.69444
PM7_Dipole_Debye	14.60323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.248
PM7_LUMO_Energy_ev	-3.896
PM7_COSMO_Area_square_ang	226.46
PM7_COSMO_Volue_cubic_ang	231.83
PM7_Electron_Affinity_ev	3.896
PM7_Ionization_Energy_ev	11.248
PM7_Energy_Gap_ev	7.352
PM7_Global_Hardness_ev	3.676
PM7_Global_Softness_ev	0.2720348204570185
PM7_Chemical_Potential_ev	-7.572
PM7_Electronigativity_ev	7.572
PM7_Back_Donation_Energy_ev	-0.919
PM7_Electrophilicity_ev	7.798583242655059
OPENEYE_Name	2-(1~{H}-indol-3-yl)ethyl-methyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1c[nH]c2c1cccc2
InChI	1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1/fC11H15N2/h12H/q+1
InChI_3D	1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1
AuxInfo	1/1/N:9,1,2,3,4,10,11,5,7,6,8,13,12/F:m/rA:28nCCCCCCCCCCCNN+HHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s10;s5s8;s9s11;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	ChEBI28136_p7;ChEBI193123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28136_p7.sdf