CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181411_s0_p0 (96967)

Formula C₇H₁₁N₃O₅

MW 217.18

InChIKey LQRXQGMIBGPNBY-LWTNZQDANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.41

logP -1.4413

PSA 148.04

MR 45.1223

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.56532

PM7_Total_Energy_ev -3042.70428

PM7_Electronic_Energy_ev -16544.85042

PM7_Dipole_Debye 3.4865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev 0.111

PM7_COSMO_Area_square_ang 234.07

PM7_COSMO_Volue_cubic_ang 244.43

PM7_Electron_Affinity_ev -0.111

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 10.359

PM7_Global_Hardness_ev 5.1795

PM7_Global_Softness_ev 0.19306882903755188

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.294875

PM7_Electrophilicity_ev 2.479939400521286

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

SMILES C(=O)(C1C(O1)C(=O)NCC(C(=O)O)N)N

Canonical_SMILES N[C@H](C(=O)O)CNC(=O)[C@H]1O[C@@H]1C(=O)N

InChI 1/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h10,13H,9H2

InChI_3D 1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/t2-,3-,4-/m0/s1

AuxInfo 1/1/N:6,7,4,5,1,2,3,9,8,10,11,12,13,15,14/E:(13,14)/F:6,7,4,5,1,2,3,9,8,10,11,12,15,13,14/rA:26cCCCCCCCNNNOOOOOHHHHHHHHHHH/rB:;;s1;s2s4;;s3s6;s1;s7;s2s6;d1;d2;d3;s4s5;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s15;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.3355,1.0688,0;;1,0,0;3.0542,1.6674,0;3.9942,2.0087,0;-1.1129,-1.3272,0;4.9341,2.35,0;2.1143,1.326,0;.593,-1.6274,0;2.7055,-.302,0;3.6922,.3032,0;.5,.8682,0;5.3202,.8944,0;-.47,.1707,0;1.0866,-.4924,0;3.2249,1.1974,0;2.8836,2.1373,0;3.8235,2.4787,0;-1.496,-1.006,0;-1.1995,-1.8197,0;5.0213,2.8424,0;5.3169,2.0284,0;1.7315,1.6477,0;5.4909,.4244,0;

Duplicates ChEBI181411_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.sdf

Formula	C₇H₁₁N₃O₅
MW	217.18
InChIKey	LQRXQGMIBGPNBY-LWTNZQDANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.41
logP	-1.4413
PSA	148.04
MR	45.1223
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.56532
PM7_Total_Energy_ev	-3042.70428
PM7_Electronic_Energy_ev	-16544.85042
PM7_Dipole_Debye	3.4865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	0.111
PM7_COSMO_Area_square_ang	234.07
PM7_COSMO_Volue_cubic_ang	244.43
PM7_Electron_Affinity_ev	-0.111
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	10.359
PM7_Global_Hardness_ev	5.1795
PM7_Global_Softness_ev	0.19306882903755188
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.294875
PM7_Electrophilicity_ev	2.479939400521286
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{S},3~{S})-3-carbamoyloxirane-2-carbonyl]amino]propanoic acid
SMILES	C(=O)(C1C(O1)C(=O)NCC(C(=O)O)N)N
Canonical_SMILES	N[C@H](C(=O)O)CNC(=O)[C@H]1O[C@@H]1C(=O)N
InChI	1/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/f/h10,13H,9H2
InChI_3D	1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/t2-,3-,4-/m0/s1
AuxInfo	1/1/N:6,7,4,5,1,2,3,9,8,10,11,12,13,15,14/E:(13,14)/F:6,7,4,5,1,2,3,9,8,10,11,12,15,13,14/rA:26cCCCCCCCNNNOOOOOHHHHHHHHHHH/rB:;;s1;s2s4;;s3s6;s1;s7;s2s6;d1;d2;d3;s4s5;s3;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s15;/rC:-.1733,-.9849,0;1.9399,.3413,0;4.3355,1.0688,0;;1,0,0;3.0542,1.6674,0;3.9942,2.0087,0;-1.1129,-1.3272,0;4.9341,2.35,0;2.1143,1.326,0;.593,-1.6274,0;2.7055,-.302,0;3.6922,.3032,0;.5,.8682,0;5.3202,.8944,0;-.47,.1707,0;1.0866,-.4924,0;3.2249,1.1974,0;2.8836,2.1373,0;3.8235,2.4787,0;-1.496,-1.006,0;-1.1995,-1.8197,0;5.0213,2.8424,0;5.3169,2.0284,0;1.7315,1.6477,0;5.4909,.4244,0;
Duplicates	ChEBI181411_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181411_s0_p0.sdf