CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21374_p7 (7326)

Formula C₅H₁₁N₂O

MW 115.15

InChIKey VLJNHYLEOZPXFW-OTPJNLJRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.467

PSA 59.7

MR 34.6218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.71784

PM7_Total_Energy_ev -1424.28765

PM7_Electronic_Energy_ev -6884.05789

PM7_Dipole_Debye 4.75643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.616

PM7_LUMO_Energy_ev -4.054

PM7_COSMO_Area_square_ang 150.65

PM7_COSMO_Volue_cubic_ang 146.54

PM7_Electron_Affinity_ev 4.054

PM7_Ionization_Energy_ev 14.616

PM7_Energy_Gap_ev 10.562

PM7_Global_Hardness_ev 5.281

PM7_Global_Softness_ev 0.1893580761219466

PM7_Chemical_Potential_ev -9.335

PM7_Electronigativity_ev 9.335

PM7_Back_Donation_Energy_ev -1.32025

PM7_Electrophilicity_ev 8.250542037492899

OPENEYE_Name (2~{S})-pyrrolidin-1-ium-2-carboxamide

SMILES C(=O)(C1CCC[NH2+]1)N

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

InChI 1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/fC5H11N2O/h7H,6H2/q+1

InChI_3D 1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8/F:m/rA:19cCCCCCN+NOHHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s6;/rC:2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;

Duplicates ChEBI21374_p7;ChEBI58495

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.sdf

Formula	C₅H₁₁N₂O
MW	115.15
InChIKey	VLJNHYLEOZPXFW-OTPJNLJRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.467
PSA	59.7
MR	34.6218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.71784
PM7_Total_Energy_ev	-1424.28765
PM7_Electronic_Energy_ev	-6884.05789
PM7_Dipole_Debye	4.75643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.616
PM7_LUMO_Energy_ev	-4.054
PM7_COSMO_Area_square_ang	150.65
PM7_COSMO_Volue_cubic_ang	146.54
PM7_Electron_Affinity_ev	4.054
PM7_Ionization_Energy_ev	14.616
PM7_Energy_Gap_ev	10.562
PM7_Global_Hardness_ev	5.281
PM7_Global_Softness_ev	0.1893580761219466
PM7_Chemical_Potential_ev	-9.335
PM7_Electronigativity_ev	9.335
PM7_Back_Donation_Energy_ev	-1.32025
PM7_Electrophilicity_ev	8.250542037492899
OPENEYE_Name	(2~{S})-pyrrolidin-1-ium-2-carboxamide
SMILES	C(=O)(C1CCC[NH2+]1)N
Canonical_SMILES	NC(=O)[C@@H]1CCC[NH2+]1
InChI	1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/fC5H11N2O/h7H,6H2/q+1
InChI_3D	1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8/F:m/rA:19cCCCCCN+NOHHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s6;/rC:2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;3.4395,2.0321,0;3.4404,2.8981,0;.835,1.9145,0;
Duplicates	ChEBI21374_p7;ChEBI58495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21374_p7.sdf