CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50038_p0 (14287)

Formula C₁₀H₂₃N₃O₂

MW 217.31

InChIKey PGPFBXMCOQNMJO-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP 1.6886

PSA 101.37

MR 60.1723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.16503

PM7_Total_Energy_ev -2688.72934

PM7_Electronic_Energy_ev -16194.17582

PM7_Dipole_Debye 3.02938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 291.63

PM7_COSMO_Volue_cubic_ang 296.53

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 2.0059768907563025

OPENEYE_Name (2~{S})-2-amino-6-(4-aminobutylamino)hexanoic acid

SMILES C(=O)(C(CCCCNCCCCN)N)O

Canonical_SMILES NCCCCNCCCC[C@@H](C(=O)O)N

InChI 1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,9,10,1,11,12,13,14,15/E:(14,15)/F:2,4,3,5,6,7,8,9,10,1,11,12,13,15,14/rA:38cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;6.4282,-1.866,0;5.5622,-2.366,0;.366,-1.366,0;7.2942,-1.366,0;2.9641,-2.866,0;4.6962,-2.866,0;-.5,-.866,0;8.1603,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;6.1782,-1.433,0;6.6782,-2.299,0;5.8122,-2.799,0;5.3122,-1.933,0;.116,-1.799,0;.616,-.933,0;7.0442,-.933,0;7.5442,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;4.9462,-3.299,0;4.4462,-2.433,0;-.75,-1.299,0;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;

Duplicates ChEBI50038_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.sdf

Formula	C₁₀H₂₃N₃O₂
MW	217.31
InChIKey	PGPFBXMCOQNMJO-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	1.6886
PSA	101.37
MR	60.1723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.16503
PM7_Total_Energy_ev	-2688.72934
PM7_Electronic_Energy_ev	-16194.17582
PM7_Dipole_Debye	3.02938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	291.63
PM7_COSMO_Volue_cubic_ang	296.53
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	2.0059768907563025
OPENEYE_Name	(2~{S})-2-amino-6-(4-aminobutylamino)hexanoic acid
SMILES	C(=O)(C(CCCCNCCCCN)N)O
Canonical_SMILES	NCCCCNCCCC[C@@H](C(=O)O)N
InChI	1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,9,10,1,11,12,13,14,15/E:(14,15)/F:2,4,3,5,6,7,8,9,10,1,11,12,13,15,14/rA:38cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;6.4282,-1.866,0;5.5622,-2.366,0;.366,-1.366,0;7.2942,-1.366,0;2.9641,-2.866,0;4.6962,-2.866,0;-.5,-.866,0;8.1603,-.866,0;-1.366,-.366,0;3.8301,-3.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;6.1782,-1.433,0;6.6782,-2.299,0;5.8122,-2.799,0;5.3122,-1.933,0;.116,-1.799,0;.616,-.933,0;7.0442,-.933,0;7.5442,-1.799,0;3.2141,-2.433,0;2.7141,-3.299,0;4.9462,-3.299,0;4.4462,-2.433,0;-.75,-1.299,0;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;
Duplicates	ChEBI50038_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p0.sdf