CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194470_p7 (107685)

Formula C₁₃H₂₄N₄O₆

MW 332.36

InChIKey BSWWXJIVIPLBPB-UQDPKEKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.38

logP -2.3902

PSA 172.47

MR 80.5088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.01131

PM7_Total_Energy_ev -4436.88058

PM7_Electronic_Energy_ev -34127.38835

PM7_Dipole_Debye 18.30816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.899

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 334.19

PM7_COSMO_Volue_cubic_ang 400.06

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 7.899

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 3.6425325843595076

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoate

SMILES C(=O)(C[NH3+])NC(C(=O)NCC(=O)NC(C(=O)[O-])CC(C)C)CO

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)CO

InChI 1/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h14-17H

InChI_3D 1S/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/p+1/t8-,9-/m0/s1

AuxInfo 1/1/N:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,21,22/E:(1,2)(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCN+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s3s10;s4s9;s5s6s9;s7;s3s8;s1s11;s2s12;d1;d2;d3;d4;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s23;s14;/rC:;-.634,4.366,0;-1.5,1.866,0;.232,6.866,0;2.232,6.866,0;3.232,5.866,0;-.5,-.866,0;-.634,3.366,0;1.232,5.866,0;-2.5,.866,0;-1.5,.866,0;.2321,5.866,0;2.232,5.866,0;-1,-1.7321,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;1,0,0;-1.5,4.866,0;-2.366,2.366,0;-.634,7.366,0;1.0981,7.366,0;-3.5,.866,0;1.732,6.866,0;2.732,6.866,0;2.232,7.366,0;3.232,6.366,0;3.232,5.366,0;3.732,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-.134,3.366,0;1.232,6.366,0;1.2321,5.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.2679,5.866,0;2.232,5.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;-3.75,1.299,0;-1.25,-2.1651,0;

Duplicates ChEBI194470_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.sdf

Formula	C₁₃H₂₄N₄O₆
MW	332.36
InChIKey	BSWWXJIVIPLBPB-UQDPKEKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.38
logP	-2.3902
PSA	172.47
MR	80.5088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.01131
PM7_Total_Energy_ev	-4436.88058
PM7_Electronic_Energy_ev	-34127.38835
PM7_Dipole_Debye	18.30816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.899
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	334.19
PM7_COSMO_Volue_cubic_ang	400.06
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	7.899
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	3.6425325843595076
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[(2-azaniumylacetyl)amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-4-methyl-pentanoate
SMILES	C(=O)(C[NH3+])NC(C(=O)NCC(=O)NC(C(=O)[O-])CC(C)C)CO
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C)CO
InChI	1/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/f/h14-17H
InChI_3D	1S/C13H24N4O6/c1-7(2)3-8(13(22)23)16-11(20)5-15-12(21)9(6-18)17-10(19)4-14/h7-9,18H,3-6,14H2,1-2H3,(H,15,21)(H,16,20)(H,17,19)(H,22,23)/p+1/t8-,9-/m0/s1
AuxInfo	1/1/N:5,6,9,7,8,10,13,12,11,1,2,3,4,14,15,17,16,23,18,19,20,21,22/E:(1,2)(22,23)/F:m/E:m/rA:47cCCCCCCCCCCCCCN+NNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;;;s3s10;s4s9;s5s6s9;s7;s3s8;s1s11;s2s12;d1;d2;d3;d4;s4;s10;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s15;s16;s17;s23;s14;/rC:;-.634,4.366,0;-1.5,1.866,0;.232,6.866,0;2.232,6.866,0;3.232,5.866,0;-.5,-.866,0;-.634,3.366,0;1.232,5.866,0;-2.5,.866,0;-1.5,.866,0;.2321,5.866,0;2.232,5.866,0;-1,-1.7321,0;-.634,2.366,0;-.5,.866,0;.2321,4.866,0;1,0,0;-1.5,4.866,0;-2.366,2.366,0;-.634,7.366,0;1.0981,7.366,0;-3.5,.866,0;1.732,6.866,0;2.732,6.866,0;2.232,7.366,0;3.232,6.366,0;3.232,5.366,0;3.732,5.866,0;-.933,-.616,0;-.067,-1.116,0;-1.134,3.366,0;-.134,3.366,0;1.232,6.366,0;1.2321,5.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-.2679,5.866,0;2.232,5.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.201,2.116,0;-.25,1.299,0;.6651,4.616,0;-3.75,1.299,0;-1.25,-2.1651,0;
Duplicates	ChEBI194470_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194470_p7.sdf