CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8321_p0 (3720)

Formula C₁₅H₂₃N₃O₄

MW 309.36

InChIKey SBVPYBFMIGDIDX-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.21

logP 0.0096

PSA 89.95

MR 90.3875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.92029

PM7_Total_Energy_ev -3893.6449

PM7_Electronic_Energy_ev -30237.37575

PM7_Dipole_Debye 2.57531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev 0.728

PM7_COSMO_Area_square_ang 316.19

PM7_COSMO_Volue_cubic_ang 375.72

PM7_Electron_Affinity_ev -0.728

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 9.988

PM7_Global_Hardness_ev 4.994

PM7_Global_Softness_ev 0.2002402883460152

PM7_Chemical_Potential_ev -4.266

PM7_Electronigativity_ev 4.266

PM7_Back_Donation_Energy_ev -1.2485

PM7_Electrophilicity_ev 1.8220620744893872

OPENEYE_Name (2~{S})-1-[(2~{S})-1-[(2~{S})-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1)N2CCCC2C(=O)N3CCCC3C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1

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/h21H

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)/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:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,17,18,19,20,22,21/rA:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.8934,5.4474,0;;5.1055,1.3106,0;3.8054,5.6695,0;1.0015,0,0;5.1081,2.3121,0;2.8039,5.6747,0;-.3065,.9518,0;4.1529,1.0066,0;4.1069,4.7162,0;1.3133,.9518,0;4.1571,2.6264,0;2.4872,4.7246,0;.5008,1.5426,0;3.5642,1.8154,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;.0804,4.8652,0;.7958,6.4426,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;3.7561,6.1671,0;4.2952,5.7701,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;2.3155,5.782,0;2.8591,6.1717,0;-.7634,.7487,0;-.5571,1.3845,0;4.3548,.5492,0;3.7196,.7571,0;4.5649,4.9169,0;4.3553,4.2822,0;1.7697,.7476,0;4.3625,3.0823,0;2.2345,4.2931,0;.5,2.0426,0;.3404,6.6491,0;

Duplicates ChEBI8321_p0;ChEBI73647_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.sdf

Formula	C₁₅H₂₃N₃O₄
MW	309.36
InChIKey	SBVPYBFMIGDIDX-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.21
logP	0.0096
PSA	89.95
MR	90.3875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.92029
PM7_Total_Energy_ev	-3893.6449
PM7_Electronic_Energy_ev	-30237.37575
PM7_Dipole_Debye	2.57531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	0.728
PM7_COSMO_Area_square_ang	316.19
PM7_COSMO_Volue_cubic_ang	375.72
PM7_Electron_Affinity_ev	-0.728
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	9.988
PM7_Global_Hardness_ev	4.994
PM7_Global_Softness_ev	0.2002402883460152
PM7_Chemical_Potential_ev	-4.266
PM7_Electronigativity_ev	4.266
PM7_Back_Donation_Energy_ev	-1.2485
PM7_Electrophilicity_ev	1.8220620744893872
OPENEYE_Name	(2~{S})-1-[(2~{S})-1-[(2~{S})-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1)N2CCCC2C(=O)N3CCCC3C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
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/h21H
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)/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:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,17,18,19,20,22,21/rA:45cCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:1.8142,1.8173,0;3.2929,3.1296,0;.8934,5.4474,0;;5.1055,1.3106,0;3.8054,5.6695,0;1.0015,0,0;5.1081,2.3121,0;2.8039,5.6747,0;-.3065,.9518,0;4.1529,1.0066,0;4.1069,4.7162,0;1.3133,.9518,0;4.1571,2.6264,0;2.4872,4.7246,0;.5008,1.5426,0;3.5642,1.8154,0;3.2966,4.1296,0;1.3151,2.6838,0;2.4251,2.6327,0;.0804,4.8652,0;.7958,6.4426,0;.0518,-.4973,0;-.4893,-.1031,0;5.603,1.3612,0;5.2073,.8211,0;3.7561,6.1671,0;4.2952,5.7701,0;1.4904,-.1047,0;.9488,-.4972,0;5.2141,2.8008,0;5.6052,2.2582,0;2.3155,5.782,0;2.8591,6.1717,0;-.7634,.7487,0;-.5571,1.3845,0;4.3548,.5492,0;3.7196,.7571,0;4.5649,4.9169,0;4.3553,4.2822,0;1.7697,.7476,0;4.3625,3.0823,0;2.2345,4.2931,0;.5,2.0426,0;.3404,6.6491,0;
Duplicates	ChEBI8321_p0;ChEBI73647_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8321_p0.sdf