CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21858_p0 (7363)

Formula C₁₀H₂₃N₃O₃

MW 233.31

InChIKey BZUIJMCJNWUGKQ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.72

logP 0.6594

PSA 121.6

MR 61.3341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.76941

PM7_Total_Energy_ev -2983.95508

PM7_Electronic_Energy_ev -19246.62744

PM7_Dipole_Debye 3.10944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.306

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 286.99

PM7_COSMO_Volue_cubic_ang 319.32

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 9.306

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.0229913722267874

OPENEYE_Name (2~{S})-2-amino-6-[[(2~{R})-4-amino-2-hydroxy-butyl]amino]hexanoic acid

SMILES C(=O)(C(CCCCNCC(CCN)O)N)O

Canonical_SMILES NCC[C@H](CNCCCC[C@@H](C(=O)O)N)O

InChI 1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/f/h15H

InChI_3D 1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1

AuxInfo 1/1/N:2,3,4,5,7,6,8,10,9,1,11,12,13,16,14,15/E:(15,16)/F:2,3,4,5,7,6,8,10,9,1,11,12,13,16,15,14/rA:39cCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s5;;s1s4;s5s8;s7;s9;s6s8;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;6.4282,-1.866,0;2.9641,-2.866,0;7.2942,-1.366,0;4.6962,-2.866,0;-.5,-.866,0;5.5622,-2.366,0;8.1603,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;6.0622,-3.2321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-2.299,0;6.1782,-1.433,0;3.2141,-2.433,0;2.7141,-3.299,0;7.0442,-.933,0;7.5442,-1.799,0;4.9462,-3.299,0;4.4462,-2.433,0;-.75,-1.299,0;5.3122,-1.933,0;8.1603,-.366,0;8.5933,-1.116,0;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;-.25,1.299,0;6.5622,-3.2321,0;

Duplicates ChEBI21858_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.sdf

Formula	C₁₀H₂₃N₃O₃
MW	233.31
InChIKey	BZUIJMCJNWUGKQ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.72
logP	0.6594
PSA	121.6
MR	61.3341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.76941
PM7_Total_Energy_ev	-2983.95508
PM7_Electronic_Energy_ev	-19246.62744
PM7_Dipole_Debye	3.10944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.306
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	286.99
PM7_COSMO_Volue_cubic_ang	319.32
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	9.306
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.0229913722267874
OPENEYE_Name	(2~{S})-2-amino-6-[[(2~{R})-4-amino-2-hydroxy-butyl]amino]hexanoic acid
SMILES	C(=O)(C(CCCCNCC(CCN)O)N)O
Canonical_SMILES	NCC[C@H](CNCCCC[C@@H](C(=O)O)N)O
InChI	1/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/f/h15H
InChI_3D	1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1
AuxInfo	1/1/N:2,3,4,5,7,6,8,10,9,1,11,12,13,16,14,15/E:(15,16)/F:2,3,4,5,7,6,8,10,9,1,11,12,13,16,15,14/rA:39cCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s3;s5;;s1s4;s5s8;s7;s9;s6s8;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s15;s16;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;6.4282,-1.866,0;2.9641,-2.866,0;7.2942,-1.366,0;4.6962,-2.866,0;-.5,-.866,0;5.5622,-2.366,0;8.1603,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;6.0622,-3.2321,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;6.6782,-2.299,0;6.1782,-1.433,0;3.2141,-2.433,0;2.7141,-3.299,0;7.0442,-.933,0;7.5442,-1.799,0;4.9462,-3.299,0;4.4462,-2.433,0;-.75,-1.299,0;5.3122,-1.933,0;8.1603,-.366,0;8.5933,-1.116,0;-1.799,-.616,0;-1.366,.134,0;3.8301,-3.866,0;-.25,1.299,0;6.5622,-3.2321,0;
Duplicates	ChEBI21858_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21858_p0.sdf