CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17328_p7 (6311)

Formula C₁₆H₂₁N₃O₃

MW 303.36

InChIKey FKIGOUKDKBOZID-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.75

logP 1.0829

PSA 109.83

MR 85.6523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.93879

PM7_Total_Energy_ev -3692.86488

PM7_Electronic_Energy_ev -28177.45999

PM7_Dipole_Debye 9.16847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 304.81

PM7_COSMO_Volue_cubic_ang 383.08

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.1255

PM7_Electronigativity_ev 4.1255

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.0483512155494044

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(=O)NCCCCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(Cc1c[nH]c2c1cccc2)NCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/f/h17-18H

InChI_3D 1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p+1/t13-/m0/s1

AuxInfo 1/1/N:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,21,22/E:(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;;s12;s12;s13;s10s14;s5s8;s16;s9s15;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s18;/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;3.3117,-2.2146,0;3.6236,-6.8448,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;4.2657,-5.5848,0;4.5988,-3.3737,0;3.3146,-5.8938,0;2.6938,1.3169,0;2.3636,-6.2027,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.6018,-7.0528,0;2.9544,-7.5879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3713,-5.7514,0;5.6923,-5.1213,0;4.4323,-4.4792,0;5.3834,-4.1703,0;4.1112,-5.1093,0;4.4202,-6.0603,0;4.1233,-3.5282,0;5.0744,-3.2192,0;3.1602,-5.4182,0;2.8483,1.7924,0;2.2091,-5.7272,0;2.5181,-6.6783,0;4.6245,-2.051,0;1.888,-6.3572,0;

Duplicates ChEBI17328_p7;ChEBI58105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.sdf

Formula	C₁₆H₂₁N₃O₃
MW	303.36
InChIKey	FKIGOUKDKBOZID-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.75
logP	1.0829
PSA	109.83
MR	85.6523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.93879
PM7_Total_Energy_ev	-3692.86488
PM7_Electronic_Energy_ev	-28177.45999
PM7_Dipole_Debye	9.16847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	304.81
PM7_COSMO_Volue_cubic_ang	383.08
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.1255
PM7_Electronigativity_ev	4.1255
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.0483512155494044
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/f/h17-18H
InChI_3D	1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p+1/t13-/m0/s1
AuxInfo	1/1/N:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,21,22/E:(21,22)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNN+NOOO-HHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;;s12;s12;s13;s10s14;s5s8;s16;s9s15;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s18;/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;3.3117,-2.2146,0;3.6236,-6.8448,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;4.2657,-5.5848,0;4.5988,-3.3737,0;3.3146,-5.8938,0;2.6938,1.3169,0;2.3636,-6.2027,0;4.2899,-2.4226,0;2.6426,-2.9578,0;4.6018,-7.0528,0;2.9544,-7.5879,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.3713,-5.7514,0;5.6923,-5.1213,0;4.4323,-4.4792,0;5.3834,-4.1703,0;4.1112,-5.1093,0;4.4202,-6.0603,0;4.1233,-3.5282,0;5.0744,-3.2192,0;3.1602,-5.4182,0;2.8483,1.7924,0;2.2091,-5.7272,0;2.5181,-6.6783,0;4.6245,-2.051,0;1.888,-6.3572,0;
Duplicates	ChEBI17328_p7;ChEBI58105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p7.sdf