CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110317_p7 (11150)

Formula C₁₂H₁₅N₂O

MW 203.26

InChIKey RAUGYAOLAMRLLZ-UNJUKUCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.1549

PSA 60.5

MR 62.2313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.9099

PM7_Total_Energy_ev -2337.18883

PM7_Electronic_Energy_ev -14470.72222

PM7_Dipole_Debye 21.71862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -3.924

PM7_COSMO_Area_square_ang 245.78

PM7_COSMO_Volue_cubic_ang 256

PM7_Electron_Affinity_ev 3.924

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -7.724

PM7_Electronigativity_ev 7.724

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 7.850023157894737

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

SMILES c1cc2c(cc1C(=O)C)c(c[nH]2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cc(cc2)C(=O)C

InChI 1/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3/p+1/fC12H15N2O/h13H/q+1

InChI_3D 1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3/p+1

AuxInfo 1/1/N:10,1,2,11,12,3,4,9,6,7,5,8,14,13,15/F:m/rA:30nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s9;s7;s11;s4s8;s12;d9;s1;s2;s3;s4;s10;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;-.8653,-.5013,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;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 CHEMBL110317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.sdf

Formula	C₁₂H₁₅N₂O
MW	203.26
InChIKey	RAUGYAOLAMRLLZ-UNJUKUCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.1549
PSA	60.5
MR	62.2313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.9099
PM7_Total_Energy_ev	-2337.18883
PM7_Electronic_Energy_ev	-14470.72222
PM7_Dipole_Debye	21.71862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-3.924
PM7_COSMO_Area_square_ang	245.78
PM7_COSMO_Volue_cubic_ang	256
PM7_Electron_Affinity_ev	3.924
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-7.724
PM7_Electronigativity_ev	7.724
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	7.850023157894737
OPENEYE_Name	2-(5-acetyl-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc2c(cc1C(=O)C)c(c[nH]2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cc(cc2)C(=O)C
InChI	1/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3/p+1/fC12H15N2O/h13H/q+1
InChI_3D	1S/C12H14N2O/c1-8(15)9-2-3-12-11(6-9)10(4-5-13)7-14-12/h2-3,6-7,14H,4-5,13H2,1H3/p+1
AuxInfo	1/1/N:10,1,2,11,12,3,4,9,6,7,5,8,14,13,15/F:m/rA:30nCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s9;s7;s11;s4s8;s12;d9;s1;s2;s3;s4;s10;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;-.8653,-.5013,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;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	CHEMBL110317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110317_p7.sdf