CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8321_p7 (3721)

Formula C₁₅H₂₃N₃O₄

MW 309.36

InChIKey SBVPYBFMIGDIDX-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP 0.2238

PSA 94.53

MR 91.3502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.37335

PM7_Total_Energy_ev -3891.15175

PM7_Electronic_Energy_ev -30897.30673

PM7_Dipole_Debye 27.48341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.711

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 306.52

PM7_COSMO_Volue_cubic_ang 369.23

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 6.711

PM7_Energy_Gap_ev 5.545

PM7_Global_Hardness_ev 2.7725

PM7_Global_Softness_ev 0.3606853020739405

PM7_Chemical_Potential_ev -3.9385

PM7_Electronigativity_ev 3.9385

PM7_Back_Donation_Energy_ev -0.693125

PM7_Electrophilicity_ev 2.7974359332732193

OPENEYE_Name (2~{S})-1-[(2~{S})-1-[(2~{S})-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

SMILES C(=O)(C1CCC[NH2+]1)N2CCCC2C(=O)N3CCCC3C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1

InChI 1/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/f/h16H

InChI_3D 1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/p+1/t10-,11-,12-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s4;s5;s6;s1s7;s2s8;s3s9;s10s13;s1s11s14;s2s12s15;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:2.1899,2.4664,0;3.6686,3.7787,0;1.2691,6.0965,0;;5.4812,1.9598,0;4.1811,6.3187,0;1.0015,0,0;5.4838,2.9612,0;3.1796,6.3238,0;-.3065,.9518,0;4.5286,1.6557,0;4.4826,5.3653,0;1.3133,.9518,0;4.5328,3.2755,0;2.8629,5.3737,0;.5008,1.5426,0;3.9399,2.4645,0;3.6723,4.7787,0;1.6908,3.333,0;2.8008,3.2818,0;1.1715,7.0917,0;.4561,5.5143,0;.0518,-.4973,0;-.4893,-.1031,0;5.9786,2.0103,0;5.583,1.4702,0;4.1318,6.8162,0;4.6709,6.4192,0;1.4904,-.1047,0;.9488,-.4972,0;5.5898,3.4499,0;5.9809,2.9073,0;2.6912,6.4311,0;3.2348,6.8208,0;-.7634,.7487,0;-.5571,1.3845,0;4.7305,1.1983,0;4.0953,1.4062,0;4.9406,5.566,0;4.731,4.9313,0;1.7697,.7476,0;4.7382,3.7314,0;2.6102,4.9422,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates ChEBI8321_p7;ChEBI73647_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.sdf

Formula	C₁₅H₂₃N₃O₄
MW	309.36
InChIKey	SBVPYBFMIGDIDX-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	0.2238
PSA	94.53
MR	91.3502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.37335
PM7_Total_Energy_ev	-3891.15175
PM7_Electronic_Energy_ev	-30897.30673
PM7_Dipole_Debye	27.48341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.711
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	306.52
PM7_COSMO_Volue_cubic_ang	369.23
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	6.711
PM7_Energy_Gap_ev	5.545
PM7_Global_Hardness_ev	2.7725
PM7_Global_Softness_ev	0.3606853020739405
PM7_Chemical_Potential_ev	-3.9385
PM7_Electronigativity_ev	3.9385
PM7_Back_Donation_Energy_ev	-0.693125
PM7_Electrophilicity_ev	2.7974359332732193
OPENEYE_Name	(2~{S})-1-[(2~{S})-1-[(2~{S})-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILES	C(=O)(C1CCC[NH2+]1)N2CCCC2C(=O)N3CCCC3C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1
InChI	1/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/f/h16H
InChI_3D	1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/p+1/t10-,11-,12-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,17,18,19,20,21,22/E:(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+NNOOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;s4;s5;s6;s1s7;s2s8;s3s9;s10s13;s1s11s14;s2s12s15;d1;d2;d3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;/rC:2.1899,2.4664,0;3.6686,3.7787,0;1.2691,6.0965,0;;5.4812,1.9598,0;4.1811,6.3187,0;1.0015,0,0;5.4838,2.9612,0;3.1796,6.3238,0;-.3065,.9518,0;4.5286,1.6557,0;4.4826,5.3653,0;1.3133,.9518,0;4.5328,3.2755,0;2.8629,5.3737,0;.5008,1.5426,0;3.9399,2.4645,0;3.6723,4.7787,0;1.6908,3.333,0;2.8008,3.2818,0;1.1715,7.0917,0;.4561,5.5143,0;.0518,-.4973,0;-.4893,-.1031,0;5.9786,2.0103,0;5.583,1.4702,0;4.1318,6.8162,0;4.6709,6.4192,0;1.4904,-.1047,0;.9488,-.4972,0;5.5898,3.4499,0;5.9809,2.9073,0;2.6912,6.4311,0;3.2348,6.8208,0;-.7634,.7487,0;-.5571,1.3845,0;4.7305,1.1983,0;4.0953,1.4062,0;4.9406,5.566,0;4.731,4.9313,0;1.7697,.7476,0;4.7382,3.7314,0;2.6102,4.9422,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	ChEBI8321_p7;ChEBI73647_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p7.sdf