CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50430_p7 (14401)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey HJMSTRBGVUJGAI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP -0.9089

PSA 105.48

MR 50.1324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.06682

PM7_Total_Energy_ev -2751.60886

PM7_Electronic_Energy_ev -17060.41638

PM7_Dipole_Debye 6.34721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev 0.633

PM7_COSMO_Area_square_ang 211.42

PM7_COSMO_Volue_cubic_ang 242.57

PM7_Electron_Affinity_ev -0.633

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 9.966

PM7_Global_Hardness_ev 4.983

PM7_Global_Softness_ev 0.2006823198876179

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.24575

PM7_Electrophilicity_ev 1.8987055990367248

OPENEYE_Name 4-[4-azaniumylbutyl(hydroxy)amino]-4-oxo-butanoate

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

Canonical_SMILES [NH3+]CCCCN(C(=O)CCC(=O)O)O

InChI 1/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/f/h9H

InChI_3D 1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/p+1

AuxInfo 1/1/N:5,6,3,4,7,8,1,2,9,10,11,12,13,14/E:(12,13)/F:m/E:m/rA:30nCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s1s8;d1;d2;s2;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-3.5,1.866,0;-1.5,.866,0;-3.5,2.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,.366,0;-4,.866,0;-2.5,1.366,0;-2.5,.366,0;-4,1.866,0;-3,1.866,0;-1.5,1.366,0;-1.5,.366,0;-4,2.866,0;-3,2.866,0;-.25,2.1651,0;-3.5,3.366,0;

Duplicates ChEBI50430_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	HJMSTRBGVUJGAI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	-0.9089
PSA	105.48
MR	50.1324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.06682
PM7_Total_Energy_ev	-2751.60886
PM7_Electronic_Energy_ev	-17060.41638
PM7_Dipole_Debye	6.34721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	0.633
PM7_COSMO_Area_square_ang	211.42
PM7_COSMO_Volue_cubic_ang	242.57
PM7_Electron_Affinity_ev	-0.633
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	9.966
PM7_Global_Hardness_ev	4.983
PM7_Global_Softness_ev	0.2006823198876179
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.24575
PM7_Electrophilicity_ev	1.8987055990367248
OPENEYE_Name	4-[4-azaniumylbutyl(hydroxy)amino]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)[O-])N(CCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCCN(C(=O)CCC(=O)O)O
InChI	1/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/f/h9H
InChI_3D	1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/p+1
AuxInfo	1/1/N:5,6,3,4,7,8,1,2,9,10,11,12,13,14/E:(12,13)/F:m/E:m/rA:30nCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;s5;s6;s7;s1s8;d1;d2;s2;s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s14;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-3.5,1.866,0;-1.5,.866,0;-3.5,2.866,0;-.5,.866,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,.366,0;-4,.866,0;-2.5,1.366,0;-2.5,.366,0;-4,1.866,0;-3,1.866,0;-1.5,1.366,0;-1.5,.366,0;-4,2.866,0;-3,2.866,0;-.25,2.1651,0;-3.5,3.366,0;
Duplicates	ChEBI50430_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p7.sdf