CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5832 (2517)

Formula C₁₄H₁₈N₂O₂

MW 246.31

InChIKey AOHCBEAZXHZMOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.8698

PSA 53.09

MR 71.4459

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.39536

PM7_Total_Energy_ev -2923.78678

PM7_Electronic_Energy_ev -20371.42562

PM7_Dipole_Debye 10.06252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 270.47

PM7_COSMO_Volue_cubic_ang 315.31

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 2.361368607516944

OPENEYE_Name (2~{S})-3-(1~{H}-indol-3-yl)-2-(trimethylammonio)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[N+](C)(C)C

Canonical_SMILES OC(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2

InChI 1/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3

InChI_3D 1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/0/N:10,11,12,1,2,3,4,13,5,7,6,8,14,9,15,16,17,18/E:(1,2,3)(17,18)/CRV:16+1,17-1/rA:36cCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s9s13;s5s8;s10s11s12s14;s9;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3607,-2.5236,0;4.5718,-2.8567,0;5.2139,-1.5967,0;3.9538,-.9546,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;2.1527,-3.5018,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0473,-2.7023,0;4.0962,-3.0112,0;4.7263,-3.3323,0;5.3684,-2.0722,0;5.0594,-1.1212,0;5.6894,-1.4422,0;3.4783,-1.1091,0;4.4294,-.8001,0;3.7994,-.4791,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4662,-2.6902,0;2.8483,1.7924,0;

Duplicates ChEBI5832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.sdf

Formula	C₁₄H₁₈N₂O₂
MW	246.31
InChIKey	AOHCBEAZXHZMOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.8698
PSA	53.09
MR	71.4459
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.39536
PM7_Total_Energy_ev	-2923.78678
PM7_Electronic_Energy_ev	-20371.42562
PM7_Dipole_Debye	10.06252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	270.47
PM7_COSMO_Volue_cubic_ang	315.31
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	2.361368607516944
OPENEYE_Name	(2~{S})-3-(1~{H}-indol-3-yl)-2-(trimethylammonio)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[N+](C)(C)C
Canonical_SMILES	OC(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2
InChI	1/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3
InChI_3D	1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/0/N:10,11,12,1,2,3,4,13,5,7,6,8,14,9,15,16,17,18/E:(1,2,3)(17,18)/CRV:16+1,17-1/rA:36cCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7;s9s13;s5s8;s10s11s12s14;s9;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.3607,-2.5236,0;4.5718,-2.8567,0;5.2139,-1.5967,0;3.9538,-.9546,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2628,-1.9057,0;2.1527,-3.5018,0;1.6176,-1.8544,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;5.0473,-2.7023,0;4.0962,-3.0112,0;4.7263,-3.3323,0;5.3684,-2.0722,0;5.0594,-1.1212,0;5.6894,-1.4422,0;3.4783,-1.1091,0;4.4294,-.8001,0;3.7994,-.4791,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4662,-2.6902,0;2.8483,1.7924,0;
Duplicates	ChEBI5832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5832.sdf