CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31085_p7 (9113)

Formula C₁₁H₁₅N₂O

MW 191.25

InChIKey WYWNEDARFVJQSG-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 3

Chiral_Centers 0

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 0.75

logP 0.9663

PSA 63.66

MR 59.0258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.90404

PM7_Total_Energy_ev -2214.70293

PM7_Electronic_Energy_ev -13544.7978

PM7_Dipole_Debye 17.88801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.135

PM7_LUMO_Energy_ev -3.739

PM7_COSMO_Area_square_ang 231.59

PM7_COSMO_Volue_cubic_ang 241.96

PM7_Electron_Affinity_ev 3.739

PM7_Ionization_Energy_ev 11.135

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -7.437

PM7_Electronigativity_ev 7.437

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 7.478227285018929

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

SMILES c1cc(cc2c1[nH]c(c2CC[NH3+])C)O

Canonical_SMILES Cc1c(CC[NH3+])c2c([nH]1)ccc(c2)O

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

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

AuxInfo 1/1/N:9,2,1,10,11,3,8,7,5,4,6,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;s6s8;s11;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;-.8646,-1.0013,0;3.7752,-3.6413,0;

Duplicates ChEBI31085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.sdf

Formula	C₁₁H₁₅N₂O
MW	191.25
InChIKey	WYWNEDARFVJQSG-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	3
Chiral_Centers	0
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	0.75
logP	0.9663
PSA	63.66
MR	59.0258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.90404
PM7_Total_Energy_ev	-2214.70293
PM7_Electronic_Energy_ev	-13544.7978
PM7_Dipole_Debye	17.88801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.135
PM7_LUMO_Energy_ev	-3.739
PM7_COSMO_Area_square_ang	231.59
PM7_COSMO_Volue_cubic_ang	241.96
PM7_Electron_Affinity_ev	3.739
PM7_Ionization_Energy_ev	11.135
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-7.437
PM7_Electronigativity_ev	7.437
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	7.478227285018929
OPENEYE_Name	2-(5-hydroxy-2-methyl-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc(cc2c1[nH]c(c2CC[NH3+])C)O
Canonical_SMILES	Cc1c(CC[NH3+])c2c([nH]1)ccc(c2)O
InChI	1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1/fC11H15N2O/h12H/q+1
InChI_3D	1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1
AuxInfo	1/1/N:9,2,1,10,11,3,8,7,5,4,6,13,12,14/F:m/rA:29nCCCCCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;s6s8;s11;s7;s1;s2;s3;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;4.2858,.5024,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;-.8646,-1.0013,0;3.7752,-3.6413,0;
Duplicates	ChEBI31085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31085_p7.sdf