CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50038_p7 (14288)

Formula C₁₀H₂₅N₃O₂

MW 219.33

InChIKey PGPFBXMCOQNMJO-KHJZBCMTNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.99

logP -2.5627

PSA 109.19

MR 63.9454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 230.26646

PM7_Total_Energy_ev -2700.68056

PM7_Electronic_Energy_ev -18284.21263

PM7_Dipole_Debye 15.31437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.303

PM7_LUMO_Energy_ev -6.082

PM7_COSMO_Area_square_ang 273.23

PM7_COSMO_Volue_cubic_ang 295.97

PM7_Electron_Affinity_ev 6.082

PM7_Ionization_Energy_ev 15.303

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -10.6925

PM7_Electronigativity_ev 10.6925

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 12.398824015833423

OPENEYE_Name (2~{S})-2-azaniumyl-6-(4-azaniumylbutylammonio)hexanoate

SMILES C(=O)(C(CCCC[NH2+]CCCC[NH3+])[NH3+])[O-]

Canonical_SMILES [NH3+]CCCC[NH2+]CCCC[C@@H](C(=O)O)[NH3+]

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)/p+2/fC10H25N3O2/h11-13H/q+2

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)/p+3/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:m/E:m/rA:40cCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s13;/rC:;-2.2321,.134,0;-3.0981,.634,0;-7.4282,3.134,0;-6.5622,2.634,0;-1.366,-.366,0;-8.2942,3.634,0;-3.9641,1.134,0;-5.6962,2.134,0;-.5,-.866,0;-9.1603,4.134,0;.366,-1.366,0;-4.8301,1.634,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.8122,2.201,0;-6.3122,3.067,0;-1.616,-.799,0;-1.116,.067,0;-8.0442,4.067,0;-8.5442,3.201,0;-3.7141,1.567,0;-4.2141,.701,0;-5.9462,1.701,0;-5.4462,2.567,0;-.75,-1.299,0;-8.9103,4.567,0;-9.4103,3.701,0;.116,-1.799,0;.616,-.933,0;-4.5801,2.067,0;-9.5933,4.384,0;.799,-1.616,0;-5.0801,1.201,0;

Duplicates ChEBI50038_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.sdf

Formula	C₁₀H₂₅N₃O₂
MW	219.33
InChIKey	PGPFBXMCOQNMJO-KHJZBCMTNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.99
logP	-2.5627
PSA	109.19
MR	63.9454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	230.26646
PM7_Total_Energy_ev	-2700.68056
PM7_Electronic_Energy_ev	-18284.21263
PM7_Dipole_Debye	15.31437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.303
PM7_LUMO_Energy_ev	-6.082
PM7_COSMO_Area_square_ang	273.23
PM7_COSMO_Volue_cubic_ang	295.97
PM7_Electron_Affinity_ev	6.082
PM7_Ionization_Energy_ev	15.303
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-10.6925
PM7_Electronigativity_ev	10.6925
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	12.398824015833423
OPENEYE_Name	(2~{S})-2-azaniumyl-6-(4-azaniumylbutylammonio)hexanoate
SMILES	C(=O)(C(CCCC[NH2+]CCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCC[C@@H](C(=O)O)[NH3+]
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)/p+2/fC10H25N3O2/h11-13H/q+2
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)/p+3/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:m/E:m/rA:40cCCCCCCCCCCN+N+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s13;/rC:;-2.2321,.134,0;-3.0981,.634,0;-7.4282,3.134,0;-6.5622,2.634,0;-1.366,-.366,0;-8.2942,3.634,0;-3.9641,1.134,0;-5.6962,2.134,0;-.5,-.866,0;-9.1603,4.134,0;.366,-1.366,0;-4.8301,1.634,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-7.1782,3.567,0;-7.6782,2.701,0;-6.8122,2.201,0;-6.3122,3.067,0;-1.616,-.799,0;-1.116,.067,0;-8.0442,4.067,0;-8.5442,3.201,0;-3.7141,1.567,0;-4.2141,.701,0;-5.9462,1.701,0;-5.4462,2.567,0;-.75,-1.299,0;-8.9103,4.567,0;-9.4103,3.701,0;.116,-1.799,0;.616,-.933,0;-4.5801,2.067,0;-9.5933,4.384,0;.799,-1.616,0;-5.0801,1.201,0;
Duplicates	ChEBI50038_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50038_p7.sdf