CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5390_p0 (2285)

Formula C₁₀H₁₆N₂O₇

MW 276.25

InChIKey KOSRFJWDECSPRO-NAGBMTKHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -5.82

logP -0.2961

PSA 167.02

MR 61.2085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.75791

PM7_Total_Energy_ev -3885.63909

PM7_Electronic_Energy_ev -25699.89025

PM7_Dipole_Debye 1.41216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 315.18

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 10.513

PM7_Global_Hardness_ev 5.2565

PM7_Global_Softness_ev 0.19024065442785124

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.314125

PM7_Electrophilicity_ev 2.3585484875867975

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-amino-4-carboxy-butanoyl]amino]pentanedioic acid

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

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

InChI 1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/f/h12-13,15,18H

InChI_3D 1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

AuxInfo 1/1/N:7,8,5,6,9,10,2,3,1,4,11,12,14,17,15,18,13,16,19/E:(13,14)(15,16)(18,19)/F:7,8,5,6,9,10,2,3,1,4,11,12,17,14,18,15,13,19,16/rA:35cCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s1s7;s4s8;s9;s1s10;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s17;s18;s19;/rC:;-2,-3.4641,0;1.5,4.3301,0;-.866,2.2321,0;-1.5,-2.5981,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;.366,-1.366,0;-.5,.866,0;1,0,0;-3,-3.4641,0;1,5.1962,0;-1.7321,1.7321,0;-1.5,-4.3301,0;2.5,4.3301,0;-.866,3.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.567,3.7141,0;1.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-.933,-.616,0;.433,1.4821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.75,-4.7631,0;2.75,4.7631,0;-1.299,3.4821,0;

Duplicates ChEBI5390_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.sdf

Formula	C₁₀H₁₆N₂O₇
MW	276.25
InChIKey	KOSRFJWDECSPRO-NAGBMTKHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-5.82
logP	-0.2961
PSA	167.02
MR	61.2085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.75791
PM7_Total_Energy_ev	-3885.63909
PM7_Electronic_Energy_ev	-25699.89025
PM7_Dipole_Debye	1.41216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	315.18
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	10.513
PM7_Global_Hardness_ev	5.2565
PM7_Global_Softness_ev	0.19024065442785124
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.314125
PM7_Electrophilicity_ev	2.3585484875867975
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-amino-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	C(=O)(C(CCC(=O)O)N)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)N
InChI	1/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/f/h12-13,15,18H
InChI_3D	1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
AuxInfo	1/1/N:7,8,5,6,9,10,2,3,1,4,11,12,14,17,15,18,13,16,19/E:(13,14)(15,16)(18,19)/F:7,8,5,6,9,10,2,3,1,4,11,12,17,14,18,15,13,19,16/rA:35cCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHH/rB:;;;s2;s3;s5;s6;s1s7;s4s8;s9;s1s10;d1;d2;d3;d4;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s17;s18;s19;/rC:;-2,-3.4641,0;1.5,4.3301,0;-.866,2.2321,0;-1.5,-2.5981,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;.366,-1.366,0;-.5,.866,0;1,0,0;-3,-3.4641,0;1,5.1962,0;-1.7321,1.7321,0;-1.5,-4.3301,0;2.5,4.3301,0;-.866,3.2321,0;-1.933,-2.3481,0;-1.067,-2.8481,0;.567,3.7141,0;1.433,3.2141,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-.933,-.616,0;.433,1.4821,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-1.75,-4.7631,0;2.75,4.7631,0;-1.299,3.4821,0;
Duplicates	ChEBI5390_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5390_p0.sdf