CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47817_s0_p7 (13830)

Formula C₆H₁₅N₄O₃

MW 191.21

InChIKey KWDSFGYQALRPMG-VDDGYZPPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.56

logP -0.9394

PSA 140.45

MR 47.5792

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.86647

PM7_Total_Energy_ev -2562.42488

PM7_Electronic_Energy_ev -15587.36775

PM7_Dipole_Debye 9.15776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.161

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 197.84

PM7_COSMO_Volue_cubic_ang 223.18

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 13.161

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -8.5025

PM7_Electronigativity_ev 8.5025

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 7.7592042771278305

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]-hydroxy-amino]-2-azaniumyl-pentanoate

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

Canonical_SMILES OC(=O)[C@H](CCCN(C(=[NH2])N)O)[NH3+]

InChI 1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/p+1/fC6H15N4O3/h7H,8-9H2/q+1

InChI_3D 1S/C6H15N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7-9H2,(H,11,12)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,12,13/E:(8,9)(11,12)/F:m/E:m/rA:28cCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s2;s6;s2s5;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s7;s9;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;3.8301,-2.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-4.116,0;2.0981,-4.866,0;1.6651,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-1.866,0;3.8301,-4.866,0;-1.799,-.116,0;

Duplicates ChEBI47817_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.sdf

Formula	C₆H₁₅N₄O₃
MW	191.21
InChIKey	KWDSFGYQALRPMG-VDDGYZPPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.56
logP	-0.9394
PSA	140.45
MR	47.5792
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.86647
PM7_Total_Energy_ev	-2562.42488
PM7_Electronic_Energy_ev	-15587.36775
PM7_Dipole_Debye	9.15776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.161
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	197.84
PM7_COSMO_Volue_cubic_ang	223.18
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	13.161
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-8.5025
PM7_Electronigativity_ev	8.5025
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	7.7592042771278305
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]-hydroxy-amino]-2-azaniumyl-pentanoate
SMILES	C(=O)(C(CCCN(C(=[NH2+])N)O)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCN(C(=[NH2])N)O)[NH3+]
InChI	1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/p+1/fC6H15N4O3/h7H,8-9H2/q+1
InChI_3D	1S/C6H15N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7-9H2,(H,11,12)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,12,13/E:(8,9)(11,12)/F:m/E:m/rA:28cCCCCCCN+NN+NOO-OHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;d2;s2;s6;s2s5;d1;s1;s10;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s13;s7;s9;/rC:;2.9641,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;3.8301,-4.366,0;2.0981,-4.366,0;-1.366,-.366,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;3.8301,-2.366,0;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;4.2631,-4.116,0;2.0981,-4.866,0;1.6651,-4.116,0;-1.616,-.799,0;-1.116,.067,0;3.8301,-1.866,0;3.8301,-4.866,0;-1.799,-.116,0;
Duplicates	ChEBI47817_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47817_s0_p7.sdf