CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180910 (96691)

Formula C₅H₁₂N₃O

MW 130.17

InChIKey TYEGCDAQOQXVAF-IPDZXIGZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.83

logP 0.2462

PSA 75.51

MR 39.2686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.93236

PM7_Total_Energy_ev -1624.14731

PM7_Electronic_Energy_ev -8385.35647

PM7_Dipole_Debye 3.35594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.317

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 161.83

PM7_COSMO_Volue_cubic_ang 160.18

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 14.317

PM7_Energy_Gap_ev 10.201

PM7_Global_Hardness_ev 5.1005

PM7_Global_Softness_ev 0.19605920988138417

PM7_Chemical_Potential_ev -9.2165

PM7_Electronigativity_ev 9.2165

PM7_Back_Donation_Energy_ev -1.275125

PM7_Electrophilicity_ev 8.327014238800118

OPENEYE_Name [amino-[(2~{R})-2-hydroxypyrrolidin-1-yl]methylene]ammonium

SMILES C(=[NH2+])(N1CCCC1O)N

Canonical_SMILES O[C@@H]1CCCN1C(=[NH2])N

InChI 1/C5H11N3O/c6-5(7)8-3-1-2-4(8)9/h4,9H,1-3H2,(H3,6,7)/p+1/fC5H12N3O/h6-7H2/q+1

InChI_3D 1S/C5H12N3O/c6-5(7)8-3-1-2-4(8)9/h4,9H,1-3,6-7H2/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,7,8,6,9/E:(6,7)/F:m/E:m/rA:21cCCCCCNNN+OHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s1;d1;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;1.3645,3.0439,0;1.8142,1.8173,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.8001,2.7906,0;-.3683,3.5413,0;1.3638,3.5439,0;1.7979,2.7946,0;2.3142,1.8168,0;

Duplicates ChEBI180910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.sdf

Formula	C₅H₁₂N₃O
MW	130.17
InChIKey	TYEGCDAQOQXVAF-IPDZXIGZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.83
logP	0.2462
PSA	75.51
MR	39.2686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.93236
PM7_Total_Energy_ev	-1624.14731
PM7_Electronic_Energy_ev	-8385.35647
PM7_Dipole_Debye	3.35594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.317
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	161.83
PM7_COSMO_Volue_cubic_ang	160.18
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	14.317
PM7_Energy_Gap_ev	10.201
PM7_Global_Hardness_ev	5.1005
PM7_Global_Softness_ev	0.19605920988138417
PM7_Chemical_Potential_ev	-9.2165
PM7_Electronigativity_ev	9.2165
PM7_Back_Donation_Energy_ev	-1.275125
PM7_Electrophilicity_ev	8.327014238800118
OPENEYE_Name	[amino-[(2~{R})-2-hydroxypyrrolidin-1-yl]methylene]ammonium
SMILES	C(=[NH2+])(N1CCCC1O)N
Canonical_SMILES	O[C@@H]1CCCN1C(=[NH2])N
InChI	1/C5H11N3O/c6-5(7)8-3-1-2-4(8)9/h4,9H,1-3H2,(H3,6,7)/p+1/fC5H12N3O/h6-7H2/q+1
InChI_3D	1S/C5H12N3O/c6-5(7)8-3-1-2-4(8)9/h4,9H,1-3,6-7H2/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,7,8,6,9/E:(6,7)/F:m/E:m/rA:21cCCCCCNNN+OHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s1;d1;s5;s2;s2;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.3675,3.0413,0;1.3645,3.0439,0;1.8142,1.8173,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.8001,2.7906,0;-.3683,3.5413,0;1.3638,3.5439,0;1.7979,2.7946,0;2.3142,1.8168,0;
Duplicates	ChEBI180910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180910.sdf