CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48297_p7 (13936)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey LYPCGXKCQDYTFV-AUNUCSJXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.0464

PSA 63.66

MR 58.8668

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.55576

PM7_Total_Energy_ev -2214.67315

PM7_Electronic_Energy_ev -13586.22736

PM7_Dipole_Debye 16.32113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 228.15

PM7_COSMO_Volue_cubic_ang 244.52

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -7.3935

PM7_Electronigativity_ev 7.3935

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 7.1521447402852285

OPENEYE_Name [(1~{S})-2-(5-hydroxy-1~{H}-indol-3-yl)-1-methyl-ethyl]ammonium

SMILES c1cc(cc2c1[nH]cc2CC(C)[NH3+])O

Canonical_SMILES Oc1ccc2c(c1)c(c[nH]2)C[C@@H]([NH3+])C

InChI 1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/p+1/fC11H15N2O/h12H/q+1

InChI_3D 1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:9,2,1,10,3,4,11,6,8,5,7,13,12,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;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;;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.4173,-2.3812,0;4.1083,-1.4301,0;-.8646,-1.0013,0;4.7383,-1.7512,0;

Duplicates ChEBI48297_p7;ChEBI48298_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	LYPCGXKCQDYTFV-AUNUCSJXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.0464
PSA	63.66
MR	58.8668
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.55576
PM7_Total_Energy_ev	-2214.67315
PM7_Electronic_Energy_ev	-13586.22736
PM7_Dipole_Debye	16.32113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	228.15
PM7_COSMO_Volue_cubic_ang	244.52
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-7.3935
PM7_Electronigativity_ev	7.3935
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	7.1521447402852285
OPENEYE_Name	[(1~{S})-2-(5-hydroxy-1~{H}-indol-3-yl)-1-methyl-ethyl]ammonium
SMILES	c1cc(cc2c1[nH]cc2CC(C)[NH3+])O
Canonical_SMILES	Oc1ccc2c(c1)c(c[nH]2)C[C@@H]([NH3+])C
InChI	1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/p+1/fC11H15N2O/h12H/q+1
InChI_3D	1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:9,2,1,10,3,4,11,6,8,5,7,13,12,14/F:m/rA:29cCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;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;;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7752,-3.6413,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;4.4173,-2.3812,0;4.1083,-1.4301,0;-.8646,-1.0013,0;4.7383,-1.7512,0;
Duplicates	ChEBI48297_p7;ChEBI48298_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48297_p7.sdf