CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195376_p7 (108484)

Formula C₁₁H₁₈N₃O₇

MW 304.28

InChIKey XRKZEHLJXJCYNK-QTHVMTLBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.47

logP -2.6901

PSA 180.67

MR 69.6649

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.99787

PM7_Total_Energy_ev -4224.03036

PM7_Electronic_Energy_ev -29579.19977

PM7_Dipole_Debye 9.89753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.392

PM7_LUMO_Energy_ev 3.269

PM7_COSMO_Area_square_ang 296.18

PM7_COSMO_Volue_cubic_ang 346.5

PM7_Electron_Affinity_ev -3.269

PM7_Ionization_Energy_ev 6.392

PM7_Energy_Gap_ev 9.661

PM7_Global_Hardness_ev 4.8305

PM7_Global_Softness_ev 0.20701790704895973

PM7_Chemical_Potential_ev -1.5615

PM7_Electronigativity_ev 1.5615

PM7_Back_Donation_Energy_ev -1.207625

PM7_Electrophilicity_ev 0.2523840440948142

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S},2~{R})-1-(carboxylatomethylcarbamoyl)-2-hydroxy-propyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/fC11H18N3O7/h12-14H/q-1

InChI_3D 1S/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p+1/t5-,6+,9+/m1/s1

AuxInfo 1/1/N:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,17,19,16,18,20/E:(17,18)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCN+NNOOOOO-O-OHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s2;s4s8;s5s9;s10;s2s7;s1s9;d1;d2;d3;d4;s3;s4;s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s21;s12;/rC:;.866,1.2321,0;3.4641,.732,0;-.634,-3.0981,0;-1.7321,2.7321,0;-.5,-.866,0;2.5981,1.2321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-.866,2.2321,0;-2,-3.4641,0;1.7321,1.7321,0;-.5,.866,0;1,0,0;.866,.2321,0;3.4641,-.268,0;.2321,-2.5981,0;4.3301,1.232,0;-.634,-4.0981,0;-.366,3.0981,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.933,-.616,0;-.067,-1.116,0;2.3481,.799,0;2.8481,1.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.116,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.7321,2.2321,0;-1,.866,0;-.616,3.5311,0;-2.25,-3.8971,0;

Duplicates ChEBI195376_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.sdf

Formula	C₁₁H₁₈N₃O₇
MW	304.28
InChIKey	XRKZEHLJXJCYNK-QTHVMTLBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.47
logP	-2.6901
PSA	180.67
MR	69.6649
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.99787
PM7_Total_Energy_ev	-4224.03036
PM7_Electronic_Energy_ev	-29579.19977
PM7_Dipole_Debye	9.89753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.392
PM7_LUMO_Energy_ev	3.269
PM7_COSMO_Area_square_ang	296.18
PM7_COSMO_Volue_cubic_ang	346.5
PM7_Electron_Affinity_ev	-3.269
PM7_Ionization_Energy_ev	6.392
PM7_Energy_Gap_ev	9.661
PM7_Global_Hardness_ev	4.8305
PM7_Global_Softness_ev	0.20701790704895973
PM7_Chemical_Potential_ev	-1.5615
PM7_Electronigativity_ev	1.5615
PM7_Back_Donation_Energy_ev	-1.207625
PM7_Electrophilicity_ev	0.2523840440948142
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S},2~{R})-1-(carboxylatomethylcarbamoyl)-2-hydroxy-propyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])C(C)O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)[C@H](O)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/fC11H18N3O7/h12-14H/q-1
InChI_3D	1S/C11H19N3O7/c1-5(15)9(10(19)13-4-8(17)18)14-7(16)3-2-6(12)11(20)21/h5-6,9,15H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p+1/t5-,6+,9+/m1/s1
AuxInfo	1/1/N:5,8,6,7,11,10,1,3,9,2,4,12,13,14,21,15,17,19,16,18,20/E:(17,18)(20,21)/F:m/E:m/rA:39cCCCCCCCCCCCN+NNOOOOO-O-OHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s6;s2;s4s8;s5s9;s10;s2s7;s1s9;d1;d2;d3;d4;s3;s4;s11;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s21;s12;/rC:;.866,1.2321,0;3.4641,.732,0;-.634,-3.0981,0;-1.7321,2.7321,0;-.5,-.866,0;2.5981,1.2321,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-.866,2.2321,0;-2,-3.4641,0;1.7321,1.7321,0;-.5,.866,0;1,0,0;.866,.2321,0;3.4641,-.268,0;.2321,-2.5981,0;4.3301,1.232,0;-.634,-4.0981,0;-.366,3.0981,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;-.933,-.616,0;-.067,-1.116,0;2.3481,.799,0;2.8481,1.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.116,1.799,0;-2.433,-3.2141,0;-1.567,-3.7141,0;1.7321,2.2321,0;-1,.866,0;-.616,3.5311,0;-2.25,-3.8971,0;
Duplicates	ChEBI195376_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195376_p7.sdf