CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18508_p7 (7037)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey RLHIWMRQDUCBDO-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -0.5184

PSA 64.94

MR 34.6169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.90691

PM7_Total_Energy_ev -1660.8243

PM7_Electronic_Energy_ev -7983.26404

PM7_Dipole_Debye 11.40369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev 0.484

PM7_COSMO_Area_square_ang 166.05

PM7_COSMO_Volue_cubic_ang 164.12

PM7_Electron_Affinity_ev -0.484

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 9.791

PM7_Global_Hardness_ev 4.8955

PM7_Global_Softness_ev 0.2042692268409764

PM7_Chemical_Potential_ev -4.4115

PM7_Electronigativity_ev 4.4115

PM7_Back_Donation_Energy_ev -1.223875

PM7_Electrophilicity_ev 1.98767564600143

OPENEYE_Name (1~{R},2~{R})-1-azaniumyl-2-ethyl-cyclopropanecarboxylate

SMILES C(=O)(C1(CC1CC)[NH3+])[O-]

Canonical_SMILES CC[C@@H]1C[C@@]1(C(=O)O)[NH3+]

InChI 1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/p+1/t4-,6-/m1/s1

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s1s2s3;;s3s5;s4;d1;s1;s2;s2;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;3.5848,.9387,0;2.6449,.5973,0;1.2663,1.5107,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.7555,.4687,0;3.4142,1.4087,0;4.0548,1.1094,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;

Duplicates ChEBI18508_p7;ChEBI18509_p7;ChEBI18511_p7;ChEBI18513_p7;ChEBI19023_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	RLHIWMRQDUCBDO-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-0.5184
PSA	64.94
MR	34.6169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.90691
PM7_Total_Energy_ev	-1660.8243
PM7_Electronic_Energy_ev	-7983.26404
PM7_Dipole_Debye	11.40369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	0.484
PM7_COSMO_Area_square_ang	166.05
PM7_COSMO_Volue_cubic_ang	164.12
PM7_Electron_Affinity_ev	-0.484
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	9.791
PM7_Global_Hardness_ev	4.8955
PM7_Global_Softness_ev	0.2042692268409764
PM7_Chemical_Potential_ev	-4.4115
PM7_Electronigativity_ev	4.4115
PM7_Back_Donation_Energy_ev	-1.223875
PM7_Electrophilicity_ev	1.98767564600143
OPENEYE_Name	(1~{R},2~{R})-1-azaniumyl-2-ethyl-cyclopropanecarboxylate
SMILES	C(=O)(C1(CC1CC)[NH3+])[O-]
Canonical_SMILES	CC[C@@H]1C[C@@]1(C(=O)O)[NH3+]
InChI	1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/p+1/t4-,6-/m1/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s1s2s3;;s3s5;s4;d1;s1;s2;s2;s3;s5;s5;s5;s6;s6;s7;s7;s7;/rC:-.2663,1.5107,0;;1,0,0;.5,.8682,0;3.5848,.9387,0;2.6449,.5973,0;1.2663,1.5107,0;-.093,2.4956,0;-1.2058,1.1684,0;-.0866,-.4924,0;-.47,.1707,0;1.0866,-.4924,0;3.7555,.4687,0;3.4142,1.4087,0;4.0548,1.1094,0;2.4742,1.0673,0;2.8156,.1274,0;.945,1.8938,0;1.5875,1.1276,0;1.6494,1.832,0;
Duplicates	ChEBI18508_p7;ChEBI18509_p7;ChEBI18511_p7;ChEBI18513_p7;ChEBI19023_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p7.sdf