CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109526_p0 (10235)

Formula C₁₃H₁₈N₂O

MW 218.3

InChIKey SXHSCDTUUHPMSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 3.1582

PSA 51.04

MR 66.8851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.41686

PM7_Total_Energy_ev -2506.99495

PM7_Electronic_Energy_ev -16265.62919

PM7_Dipole_Debye 2.9288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.198

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 271.87

PM7_COSMO_Volue_cubic_ang 282.08

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.198

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.1561474438515944

OPENEYE_Name 2-(5-propoxy-1~{H}-indol-3-yl)ethanamine

SMILES c1cc(cc2c1[nH]cc2CCN)OCCC

Canonical_SMILES CCCOc1ccc2c(c1)c(CCN)c[nH]2

InChI 1/C13H18N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h3-4,8-9,15H,2,5-7,14H2,1H3

InChI_3D 1S/C13H18N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h3-4,8-9,15H,2,5-7,14H2,1H3

AuxInfo 1/0/N:9,11,2,1,10,12,13,3,4,6,8,5,7,15,14,16/rA:34nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s10;s11;s4s7;s12;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.861,-3.5012,0;3.0028,-1.2636,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3624,-2.5005,0;-1.3624,-2.502,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL109526_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.sdf

Formula	C₁₃H₁₈N₂O
MW	218.3
InChIKey	SXHSCDTUUHPMSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	3.1582
PSA	51.04
MR	66.8851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.41686
PM7_Total_Energy_ev	-2506.99495
PM7_Electronic_Energy_ev	-16265.62919
PM7_Dipole_Debye	2.9288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.198
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	271.87
PM7_COSMO_Volue_cubic_ang	282.08
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.198
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.1561474438515944
OPENEYE_Name	2-(5-propoxy-1~{H}-indol-3-yl)ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCC
Canonical_SMILES	CCCOc1ccc2c(c1)c(CCN)c[nH]2
InChI	1/C13H18N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h3-4,8-9,15H,2,5-7,14H2,1H3
InChI_3D	1S/C13H18N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h3-4,8-9,15H,2,5-7,14H2,1H3
AuxInfo	1/0/N:9,11,2,1,10,12,13,3,4,6,8,5,7,15,14,16/rA:34nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s10;s11;s4s7;s12;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;-.861,-3.5012,0;3.0028,-1.2636,0;-.8624,-2.5012,0;3.3117,-2.2146,0;-.8639,-1.5013,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.361,-3.502,0;-.361,-3.5005,0;-.8602,-4.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.3624,-2.5005,0;-1.3624,-2.502,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.3639,-1.502,0;-.3639,-1.5005,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL109526_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109526_p0.sdf