CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180884_s0_p0 (96668)

Formula C₁₀H₁₇N₃O₈

MW 307.26

InChIKey XFTWUNOVBCHBJR-SQSYDYMQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -14.43

logP -1.5593

PSA 199.28

MR 65.582

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.68863

PM7_Total_Energy_ev -4379.47069

PM7_Electronic_Energy_ev -28202.41122

PM7_Dipole_Debye 1.98946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 317.3

PM7_COSMO_Volue_cubic_ang 347.47

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 10.151

PM7_Global_Hardness_ev 5.0755

PM7_Global_Softness_ev 0.19702492365284208

PM7_Chemical_Potential_ev -4.8715

PM7_Electronigativity_ev 4.8715

PM7_Back_Donation_Energy_ev -1.268875

PM7_Electrophilicity_ev 2.3378496946113683

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-2-carboxy-ethyl]amino]-2-carboxy-ethyl]amino]butanedioic acid

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

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

InChI 1/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/f/h14,16,18,20H

InChI_3D 1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6+/m1/s1

AuxInfo 1/1/N:5,6,7,9,8,10,1,3,2,4,11,13,12,14,18,16,20,15,19,17,21/E:(14,15)(16,17)(18,19)(20,21)/F:5,6,7,9,8,10,1,3,2,4,11,13,12,18,14,20,16,19,15,21,17/rA:38cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s2s5;s3s6;s4s7;s9;s7s8;s6s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s18;s19;s20;s21;/rC:;-.134,-2.2321,0;-7.0622,-1.2321,0;-3.0981,-3.0981,0;-.5,-.866,0;-5.3301,-2.2321,0;-2.7321,-1.7321,0;-1,-1.7321,0;-6.1962,-1.7321,0;-3.5981,-2.2321,0;-6.6962,-2.5981,0;-1.866,-1.2321,0;-4.4641,-2.7321,0;1,0,0;.7321,-1.7321,0;-7.9282,-1.7321,0;-3.5981,-3.9641,0;-.5,.866,0;-.134,-3.2321,0;-7.0622,-.2321,0;-2.0981,-3.0981,0;-.933,-.616,0;-.067,-1.116,0;-5.0801,-1.799,0;-5.5801,-2.6651,0;-2.4821,-2.1651,0;-2.9821,-1.299,0;-1.25,-2.1651,0;-5.9462,-1.299,0;-3.8481,-1.799,0;-7.1962,-2.5981,0;-6.4462,-3.0311,0;-1.866,-.7321,0;-4.4641,-3.2321,0;-.25,1.299,0;.299,-3.4821,0;-7.4952,.0179,0;-1.8481,-3.5311,0;

Duplicates ChEBI180884_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.sdf

Formula	C₁₀H₁₇N₃O₈
MW	307.26
InChIKey	XFTWUNOVBCHBJR-SQSYDYMQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-14.43
logP	-1.5593
PSA	199.28
MR	65.582
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.68863
PM7_Total_Energy_ev	-4379.47069
PM7_Electronic_Energy_ev	-28202.41122
PM7_Dipole_Debye	1.98946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	317.3
PM7_COSMO_Volue_cubic_ang	347.47
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	10.151
PM7_Global_Hardness_ev	5.0755
PM7_Global_Softness_ev	0.19702492365284208
PM7_Chemical_Potential_ev	-4.8715
PM7_Electronigativity_ev	4.8715
PM7_Back_Donation_Energy_ev	-1.268875
PM7_Electrophilicity_ev	2.3378496946113683
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-amino-2-carboxy-ethyl]amino]-2-carboxy-ethyl]amino]butanedioic acid
SMILES	C(=O)(CC(C(=O)O)NCC(C(=O)O)NCC(C(=O)O)N)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)NC[C@@H](C(=O)O)NC[C@H](C(=O)O)N
InChI	1/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/f/h14,16,18,20H
InChI_3D	1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6+/m1/s1
AuxInfo	1/1/N:5,6,7,9,8,10,1,3,2,4,11,13,12,14,18,16,20,15,19,17,21/E:(14,15)(16,17)(18,19)(20,21)/F:5,6,7,9,8,10,1,3,2,4,11,13,12,18,14,20,16,19,15,21,17/rA:38cCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s2s5;s3s6;s4s7;s9;s7s8;s6s10;d1;d2;d3;d4;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s18;s19;s20;s21;/rC:;-.134,-2.2321,0;-7.0622,-1.2321,0;-3.0981,-3.0981,0;-.5,-.866,0;-5.3301,-2.2321,0;-2.7321,-1.7321,0;-1,-1.7321,0;-6.1962,-1.7321,0;-3.5981,-2.2321,0;-6.6962,-2.5981,0;-1.866,-1.2321,0;-4.4641,-2.7321,0;1,0,0;.7321,-1.7321,0;-7.9282,-1.7321,0;-3.5981,-3.9641,0;-.5,.866,0;-.134,-3.2321,0;-7.0622,-.2321,0;-2.0981,-3.0981,0;-.933,-.616,0;-.067,-1.116,0;-5.0801,-1.799,0;-5.5801,-2.6651,0;-2.4821,-2.1651,0;-2.9821,-1.299,0;-1.25,-2.1651,0;-5.9462,-1.299,0;-3.8481,-1.799,0;-7.1962,-2.5981,0;-6.4462,-3.0311,0;-1.866,-.7321,0;-4.4641,-3.2321,0;-.25,1.299,0;.299,-3.4821,0;-7.4952,.0179,0;-1.8481,-3.5311,0;
Duplicates	ChEBI180884_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180884_s0_p0.sdf