CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105300_s0_p0 (5497)

Formula C₆H₁₄N₄O₃

MW 190.2

InChIKey CGVCPXHJRRVEAG-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -8.17

logP -0.7077

PSA 144.46

MR 43.8517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.30711

PM7_Total_Energy_ev -2557.3033

PM7_Electronic_Energy_ev -14340.22534

PM7_Dipole_Debye 1.79993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev 0.273

PM7_COSMO_Area_square_ang 219.02

PM7_COSMO_Volue_cubic_ang 230.37

PM7_Electron_Affinity_ev -0.273

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 10.043

PM7_Global_Hardness_ev 5.0215

PM7_Global_Softness_ev 0.19914368216668327

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.255375

PM7_Electrophilicity_ev 2.2451709897441003

OPENEYE_Name (2~{R})-3-amino-2-[[(2~{S})-2,3-diaminopropanoyl]amino]propanoic acid

SMILES C(=O)(C(CN)N)NC(C(=O)O)CN

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

InChI 1/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/t3-,4+/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,9,10,11,12,13/E:(12,13)/F:3,4,5,6,1,2,7,8,9,10,11,13,12/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-1.5,1.866,0;-1,-1.7321,0;-2.5,.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-3.5,.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.634,2.366,0;-2.366,2.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.5,1.366,0;-2.5,.366,0;-.933,-.616,0;-1.5,.366,0;-1.25,-3.0311,0;-2,-2.5981,0;-3.75,1.299,0;-3.75,.433,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-2.366,2.866,0;

Duplicates CHEMBL105300_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.sdf

Formula	C₆H₁₄N₄O₃
MW	190.2
InChIKey	CGVCPXHJRRVEAG-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-8.17
logP	-0.7077
PSA	144.46
MR	43.8517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.30711
PM7_Total_Energy_ev	-2557.3033
PM7_Electronic_Energy_ev	-14340.22534
PM7_Dipole_Debye	1.79993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	0.273
PM7_COSMO_Area_square_ang	219.02
PM7_COSMO_Volue_cubic_ang	230.37
PM7_Electron_Affinity_ev	-0.273
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	10.043
PM7_Global_Hardness_ev	5.0215
PM7_Global_Softness_ev	0.19914368216668327
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.255375
PM7_Electrophilicity_ev	2.2451709897441003
OPENEYE_Name	(2~{R})-3-amino-2-[[(2~{S})-2,3-diaminopropanoyl]amino]propanoic acid
SMILES	C(=O)(C(CN)N)NC(C(=O)O)CN
Canonical_SMILES	NC[C@@H](C(=O)N[C@@H](C(=O)O)CN)N
InChI	1/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C6H14N4O3/c7-1-3(9)5(11)10-4(2-8)6(12)13/h3-4H,1-2,7-9H2,(H,10,11)(H,12,13)/t3-,4+/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,9,10,11,12,13/E:(12,13)/F:3,4,5,6,1,2,7,8,9,10,11,13,12/rA:27cCCCCCCNNNNOOOHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5;s1s6;d1;d2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s13;/rC:;-1.5,1.866,0;-1,-1.7321,0;-2.5,.866,0;-.5,-.866,0;-1.5,.866,0;-1.5,-2.5981,0;-3.5,.866,0;.366,-1.366,0;-.5,.866,0;1,0,0;-.634,2.366,0;-2.366,2.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.5,1.366,0;-2.5,.366,0;-.933,-.616,0;-1.5,.366,0;-1.25,-3.0311,0;-2,-2.5981,0;-3.75,1.299,0;-3.75,.433,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-2.366,2.866,0;
Duplicates	CHEMBL105300_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105300_s0_p0.sdf