CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50430_p0 (14400)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey HJMSTRBGVUJGAI-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.48

logP 0.5082

PSA 103.86

MR 48.8747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.6595

PM7_Total_Energy_ev -2751.93509

PM7_Electronic_Energy_ev -15065.45146

PM7_Dipole_Debye 3.5756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 250.38

PM7_COSMO_Volue_cubic_ang 252.27

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.3326015585079203

OPENEYE_Name 4-[4-aminobutyl(hydroxy)amino]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)O)N(CCCCN)O

Canonical_SMILES NCCCCN(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/h12H

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)

AuxInfo 1/1/N:5,6,3,4,7,8,1,2,9,10,11,12,13,14/E:(12,13)/F:5,6,3,4,7,8,1,2,9,10,11,13,12,14/rA:30nCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.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;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,1.366,0;-1.5,.366,0;-5.75,1.299,0;-5.75,.433,0;-1.25,-3.8971,0;-.25,2.1651,0;

Duplicates ChEBI50430_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	HJMSTRBGVUJGAI-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.48
logP	0.5082
PSA	103.86
MR	48.8747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.6595
PM7_Total_Energy_ev	-2751.93509
PM7_Electronic_Energy_ev	-15065.45146
PM7_Dipole_Debye	3.5756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	250.38
PM7_COSMO_Volue_cubic_ang	252.27
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.3326015585079203
OPENEYE_Name	4-[4-aminobutyl(hydroxy)amino]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)O)N(CCCCN)O
Canonical_SMILES	NCCCCN(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/h12H
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)
AuxInfo	1/1/N:5,6,3,4,7,8,1,2,9,10,11,12,13,14/E:(12,13)/F:5,6,3,4,7,8,1,2,9,10,11,13,12,14/rA:30nCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.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;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,1.366,0;-1.5,.366,0;-5.75,1.299,0;-5.75,.433,0;-1.25,-3.8971,0;-.25,2.1651,0;
Duplicates	ChEBI50430_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50430_p0.sdf