CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107511_p7 (8024)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey HNICQKBUQQHUMM-SSHZSRIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 1.5147

PSA 43.43

MR 61.8098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.85828

PM7_Total_Energy_ev -2069.25528

PM7_Electronic_Energy_ev -13255.20652

PM7_Dipole_Debye 17.1971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.154

PM7_LUMO_Energy_ev -3.714

PM7_COSMO_Area_square_ang 241.93

PM7_COSMO_Volue_cubic_ang 252.58

PM7_Electron_Affinity_ev 3.714

PM7_Ionization_Energy_ev 11.154

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 7.428004838709677

OPENEYE_Name 2-(5-ethyl-1~{H}-indol-3-yl)ethylammonium

SMILES c1cc2c(cc1CC)c(c[nH]2)CC[NH3+]

Canonical_SMILES CCc1ccc2c(c1)c(c[nH]2)CC[NH3+]

InChI 1/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3/p+1/fC12H17N2/h13H/q+1

InChI_3D 1S/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3/p+1

AuxInfo 1/1/N:9,10,1,2,11,12,3,4,6,7,5,8,14,13/F:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s6s9;s7;s11;s4s8;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;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;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates CHEMBL107511_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	HNICQKBUQQHUMM-SSHZSRIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	1.5147
PSA	43.43
MR	61.8098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.85828
PM7_Total_Energy_ev	-2069.25528
PM7_Electronic_Energy_ev	-13255.20652
PM7_Dipole_Debye	17.1971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.154
PM7_LUMO_Energy_ev	-3.714
PM7_COSMO_Area_square_ang	241.93
PM7_COSMO_Volue_cubic_ang	252.58
PM7_Electron_Affinity_ev	3.714
PM7_Ionization_Energy_ev	11.154
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	7.428004838709677
OPENEYE_Name	2-(5-ethyl-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc2c(cc1CC)c(c[nH]2)CC[NH3+]
Canonical_SMILES	CCc1ccc2c(c1)c(c[nH]2)CC[NH3+]
InChI	1/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3/p+1/fC12H17N2/h13H/q+1
InChI_3D	1S/C12H16N2/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8,14H,2,5-6,13H2,1H3/p+1
AuxInfo	1/1/N:9,10,1,2,11,12,3,4,6,7,5,8,14,13/F:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;s6s9;s7;s11;s4s8;s12;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-1.7306,-1.0025,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-1.9812,-.5699,0;-2.1633,-1.2531,0;-1.48,-1.4352,0;-1.1159,-.0686,0;-.6147,-.9339,0;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;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	CHEMBL107511_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107511_p7.sdf