CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9308 (4222)

Formula C₉H₁₃NO₅

MW 215.21

InChIKey NEBOPDYAXPDYHQ-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.83

logP -0.1353

PSA 94.91

MR 53.8176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.13973

PM7_Total_Energy_ev -2945.00916

PM7_Electronic_Energy_ev -16670.33225

PM7_Dipole_Debye 3.56731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 234.12

PM7_COSMO_Volue_cubic_ang 247.88

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 10.271

PM7_Global_Hardness_ev 5.1355

PM7_Global_Softness_ev 0.19472300652322072

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -1.283875

PM7_Electrophilicity_ev 2.0436318031350402

OPENEYE_Name (2~{S})-1-(3-carboxypropanoyl)pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1CCCN1C(=O)CCC(=O)O)O

Canonical_SMILES OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O

InChI 1/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/f/h12,14H

InChI_3D 1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1

AuxInfo 1/1/N:4,5,8,9,6,7,2,3,1,10,12,13,15,11,14/E:(12,13)(14,15)/F:4,5,8,9,6,7,2,3,1,10,12,15,13,14,11/rA:28cCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s3s8;s2s6s7;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s14;s15;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.1011,4.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;-2.9664,3.5373,0;3.0136,-.7575,0;-2.1026,5.0386,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;3.47,-.9616,0;-2.536,5.288,0;

Duplicates ChEBI9308

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.sdf

Formula	C₉H₁₃NO₅
MW	215.21
InChIKey	NEBOPDYAXPDYHQ-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.83
logP	-0.1353
PSA	94.91
MR	53.8176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.13973
PM7_Total_Energy_ev	-2945.00916
PM7_Electronic_Energy_ev	-16670.33225
PM7_Dipole_Debye	3.56731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	234.12
PM7_COSMO_Volue_cubic_ang	247.88
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	10.271
PM7_Global_Hardness_ev	5.1355
PM7_Global_Softness_ev	0.19472300652322072
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-1.283875
PM7_Electrophilicity_ev	2.0436318031350402
OPENEYE_Name	(2~{S})-1-(3-carboxypropanoyl)pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1CCCN1C(=O)CCC(=O)O)O
Canonical_SMILES	OC(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChI	1/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/f/h12,14H
InChI_3D	1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/t6-/m0/s1
AuxInfo	1/1/N:4,5,8,9,6,7,2,3,1,10,12,13,15,11,14/E:(12,13)(14,15)/F:4,5,8,9,6,7,2,3,1,10,12,15,13,14,11/rA:28cCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2;s3s8;s2s6s7;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s14;s15;/rC:2.9108,.2372,0;.4993,2.5426,0;-2.1011,4.0386,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;3.7208,.8236,0;1.3645,3.0439,0;-2.9664,3.5373,0;3.0136,-.7575,0;-2.1026,5.0386,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.1182,3.4747,0;-.6169,2.6079,0;-1.4836,3.1066,0;-.985,3.9733,0;3.47,-.9616,0;-2.536,5.288,0;
Duplicates	ChEBI9308
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9308.sdf