CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48294_p0 (13933)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey ASUSBMNYRHGZIG-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 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.0263

PSA 48.05

MR 57.7034

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.9481

PM7_Total_Energy_ev -2207.28868

PM7_Electronic_Energy_ev -13080.74774

PM7_Dipole_Debye 1.49635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 232.55

PM7_COSMO_Volue_cubic_ang 238.87

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.3344432887568103

OPENEYE_Name 3-[2-(methylamino)ethyl]-1~{H}-indol-5-ol

SMILES c1cc(cc2c1[nH]cc2CCNC)O

Canonical_SMILES CNCCc1c[nH]c2c1cc(O)cc2

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

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

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;s9s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;/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;;4.5988,-3.3737,0;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;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;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;-.8646,-1.0013,0;

Duplicates ChEBI48294_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	ASUSBMNYRHGZIG-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	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.0263
PSA	48.05
MR	57.7034
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.9481
PM7_Total_Energy_ev	-2207.28868
PM7_Electronic_Energy_ev	-13080.74774
PM7_Dipole_Debye	1.49635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	232.55
PM7_COSMO_Volue_cubic_ang	238.87
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.3344432887568103
OPENEYE_Name	3-[2-(methylamino)ethyl]-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]cc2CCNC)O
Canonical_SMILES	CNCCc1c[nH]c2c1cc(O)cc2
InChI	1/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3
InChI_3D	1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3
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;s9s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;/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;;4.5988,-3.3737,0;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;4.4949,-3.8627,0;4.7028,-2.8846,0;5.0879,-3.4777,0;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;-.8646,-1.0013,0;
Duplicates	ChEBI48294_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48294_p0.sdf