CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2089_p0 (459)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey JTEJPPKMYBDEMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

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 1.26

logP 2.378

PSA 51.04

MR 57.2711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.7498

PM7_Total_Energy_ev -2206.98775

PM7_Electronic_Energy_ev -13225.06629

PM7_Dipole_Debye 3.24604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 231.62

PM7_COSMO_Volue_cubic_ang 239.47

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.1812964019851115

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

SMILES c1cc(cc2c1[nH]cc2CCN)OC

Canonical_SMILES NCCc1c[nH]c2c1cc(OC)cc2

InChI 1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

InChI_3D 1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

AuxInfo 1/0/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s11;s8s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;/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;;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates ChEBI2089_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	JTEJPPKMYBDEMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
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	1.26
logP	2.378
PSA	51.04
MR	57.2711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.7498
PM7_Total_Energy_ev	-2206.98775
PM7_Electronic_Energy_ev	-13225.06629
PM7_Dipole_Debye	3.24604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	231.62
PM7_COSMO_Volue_cubic_ang	239.47
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.1812964019851115
OPENEYE_Name	2-(5-methoxy-1~{H}-indol-3-yl)ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OC
Canonical_SMILES	NCCc1c[nH]c2c1cc(OC)cc2
InChI	1/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
InChI_3D	1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
AuxInfo	1/0/N:9,2,1,10,11,3,4,6,8,5,7,13,12,14/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s10;s4s7;s11;s8s9;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;/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;;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	ChEBI2089_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2089_p0.sdf