CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8294_s0_p7 (3715)

Formula C₁₅H₂₀N₃O₁₀

MW 402.34

InChIKey PDMYLTCOWSWSJC-KNCVXFTLNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -4.3

logP -1.9727

PSA 235.04

MR 91.2747

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.71112

PM7_Total_Energy_ev -5627.52097

PM7_Electronic_Energy_ev -43558.81086

PM7_Dipole_Debye 4.6359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.189

PM7_LUMO_Energy_ev 8.704

PM7_COSMO_Area_square_ang 367.39

PM7_COSMO_Volue_cubic_ang 460.52

PM7_Electron_Affinity_ev -8.704

PM7_Ionization_Energy_ev 1.189

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev 3.7575

PM7_Electronigativity_ev -3.7575

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 1.4271511422217729

OPENEYE_Name (2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate

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

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

InChI 1/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p-3/fC15H20N3O10/h16-18H/q-3

InChI_3D 1S/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:10,11,12,7,8,9,13,14,15,1,2,3,4,5,6,16,17,18,19,20,21,25,22,26,23,27,24,28/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s4s10;s5s11;s6s12;s13;s1s14;s2s15;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s16;/rC:;1.5,4.3301,0;4.5,7.7942,0;-.634,-3.0981,0;-.866,2.2321,0;3.866,4.6962,0;-.5,-.866,0;1,3.4641,0;4,6.9282,0;-1,-1.7321,0;.5,2.5981,0;3.5,6.0622,0;-1.5,-2.5981,0;0,1.7321,0;3,5.1962,0;-2,-3.4641,0;-.5,.866,0;2.5,4.3301,0;1,0,0;1,5.1962,0;5.5,7.7942,0;.2321,-2.5981,0;-1.7321,1.7321,0;3.866,3.6962,0;4,8.6603,0;-.634,-4.0981,0;-.866,3.2321,0;4.7321,5.1962,0;-.933,-.616,0;-.067,-1.116,0;.567,3.7141,0;1.433,3.2141,0;4.433,6.6782,0;3.567,7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;3.933,5.8122,0;3.067,6.3122,0;-1.933,-2.3481,0;.433,1.4821,0;2.567,5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;2.75,3.8971,0;-2.25,-3.8971,0;

Duplicates ChEBI8294_s0_p7;ChEBI177461_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.sdf

Formula	C₁₅H₂₀N₃O₁₀
MW	402.34
InChIKey	PDMYLTCOWSWSJC-KNCVXFTLNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-4.3
logP	-1.9727
PSA	235.04
MR	91.2747
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.71112
PM7_Total_Energy_ev	-5627.52097
PM7_Electronic_Energy_ev	-43558.81086
PM7_Dipole_Debye	4.6359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.189
PM7_LUMO_Energy_ev	8.704
PM7_COSMO_Area_square_ang	367.39
PM7_COSMO_Volue_cubic_ang	460.52
PM7_Electron_Affinity_ev	-8.704
PM7_Ionization_Energy_ev	1.189
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	3.7575
PM7_Electronigativity_ev	-3.7575
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	1.4271511422217729
OPENEYE_Name	(2~{S})-2-[[(4~{S})-4-[[(4~{S})-4-azaniumyl-4-carboxylato-butanoyl]amino]-4-carboxylato-butanoyl]amino]pentanedioate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CCC(=O)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p-3/fC15H20N3O10/h16-18H/q-3
InChI_3D	1S/C15H23N3O10/c16-7(13(23)24)1-4-10(19)17-8(14(25)26)2-5-11(20)18-9(15(27)28)3-6-12(21)22/h7-9H,1-6,16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)/p+1/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:10,11,12,7,8,9,13,14,15,1,2,3,4,5,6,16,17,18,19,20,21,25,22,26,23,27,24,28/E:(21,22)(23,24)(25,26)(27,28)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCN+NNOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s4s10;s5s11;s6s12;s13;s1s14;s2s15;d1;d2;d3;d4;d5;d6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s16;/rC:;1.5,4.3301,0;4.5,7.7942,0;-.634,-3.0981,0;-.866,2.2321,0;3.866,4.6962,0;-.5,-.866,0;1,3.4641,0;4,6.9282,0;-1,-1.7321,0;.5,2.5981,0;3.5,6.0622,0;-1.5,-2.5981,0;0,1.7321,0;3,5.1962,0;-2,-3.4641,0;-.5,.866,0;2.5,4.3301,0;1,0,0;1,5.1962,0;5.5,7.7942,0;.2321,-2.5981,0;-1.7321,1.7321,0;3.866,3.6962,0;4,8.6603,0;-.634,-4.0981,0;-.866,3.2321,0;4.7321,5.1962,0;-.933,-.616,0;-.067,-1.116,0;.567,3.7141,0;1.433,3.2141,0;4.433,6.6782,0;3.567,7.1782,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;3.933,5.8122,0;3.067,6.3122,0;-1.933,-2.3481,0;.433,1.4821,0;2.567,5.4462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;2.75,3.8971,0;-2.25,-3.8971,0;
Duplicates	ChEBI8294_s0_p7;ChEBI177461_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8294_s0_p7.sdf