CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI904_s0_p0 (218)

Formula C₅H₁₂N₂O₂

MW 132.16

InChIKey PCEJMSIIDXUDSN-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.76

logP 0.5362

PSA 89.34

MR 33.3356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.94616

PM7_Total_Energy_ev -1739.75344

PM7_Electronic_Energy_ev -8299.33381

PM7_Dipole_Debye 2.6897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.489

PM7_COSMO_Area_square_ang 173.28

PM7_COSMO_Volue_cubic_ang 172.58

PM7_Electron_Affinity_ev -0.489

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 10.238

PM7_Global_Hardness_ev 5.119

PM7_Global_Softness_ev 0.19535065442469232

PM7_Chemical_Potential_ev -4.63

PM7_Electronigativity_ev 4.63

PM7_Back_Donation_Energy_ev -1.27975

PM7_Electrophilicity_ev 2.0938562219183434

OPENEYE_Name (2~{S},4~{R})-2,4-diaminopentanoic acid

SMILES C(=O)(C(CC(C)N)N)O

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

InChI 1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:2,3,5,4,1,7,6,9,8/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;s9;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;.2321,-2.7321,0;-.25,1.299,0;

Duplicates ChEBI904_s0_p0;ChEBI4280_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.sdf

Formula	C₅H₁₂N₂O₂
MW	132.16
InChIKey	PCEJMSIIDXUDSN-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.76
logP	0.5362
PSA	89.34
MR	33.3356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.94616
PM7_Total_Energy_ev	-1739.75344
PM7_Electronic_Energy_ev	-8299.33381
PM7_Dipole_Debye	2.6897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.489
PM7_COSMO_Area_square_ang	173.28
PM7_COSMO_Volue_cubic_ang	172.58
PM7_Electron_Affinity_ev	-0.489
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	10.238
PM7_Global_Hardness_ev	5.119
PM7_Global_Softness_ev	0.19535065442469232
PM7_Chemical_Potential_ev	-4.63
PM7_Electronigativity_ev	4.63
PM7_Back_Donation_Energy_ev	-1.27975
PM7_Electrophilicity_ev	2.0938562219183434
OPENEYE_Name	(2~{S},4~{R})-2,4-diaminopentanoic acid
SMILES	C(=O)(C(CC(C)N)N)O
Canonical_SMILES	C[C@H](C[C@@H](C(=O)O)N)N
InChI	1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:2,3,5,4,1,7,6,9,8/rA:21cCCCCCNNOOHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;s9;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;.2321,-2.7321,0;-.25,1.299,0;
Duplicates	ChEBI904_s0_p0;ChEBI4280_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p0.sdf