CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18508_p0 (7036)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey RLHIWMRQDUCBDO-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP 0.8987

PSA 63.32

MR 33.3592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.42795

PM7_Total_Energy_ev -1661.88911

PM7_Electronic_Energy_ev -7948.4456

PM7_Dipole_Debye 2.43616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev 0.438

PM7_COSMO_Area_square_ang 168.63

PM7_COSMO_Volue_cubic_ang 168.48

PM7_Electron_Affinity_ev -0.438

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -4.7145

PM7_Electronigativity_ev 4.7145

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 2.156866593886463

OPENEYE_Name (1~{R},2~{R})-1-amino-2-ethyl-cyclopropanecarboxylic acid

SMILES C(=O)(C1(CC1CC)N)O

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

InChI 1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:5,6,2,3,1,4,7,8,9/E:(8,9)/F:5,6,2,3,1,4,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s1s2s3;;s3s5;s4;d1;s1;s2;s2;s3;s5;s5;s5;s6;s6;s7;s7;s9;/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;1.7361,1.3395,0;1.1796,2.0031,0;-1.589,1.4896,0;

Duplicates ChEBI18508_p0;ChEBI18509_p0;ChEBI18511_p0;ChEBI18513_p0;ChEBI19023_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	RLHIWMRQDUCBDO-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	0.8987
PSA	63.32
MR	33.3592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.42795
PM7_Total_Energy_ev	-1661.88911
PM7_Electronic_Energy_ev	-7948.4456
PM7_Dipole_Debye	2.43616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	0.438
PM7_COSMO_Area_square_ang	168.63
PM7_COSMO_Volue_cubic_ang	168.48
PM7_Electron_Affinity_ev	-0.438
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-4.7145
PM7_Electronigativity_ev	4.7145
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	2.156866593886463
OPENEYE_Name	(1~{R},2~{R})-1-amino-2-ethyl-cyclopropanecarboxylic acid
SMILES	C(=O)(C1(CC1CC)N)O
Canonical_SMILES	CC[C@@H]1C[C@]1(N)C(=O)O
InChI	1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1
AuxInfo	1/1/N:5,6,2,3,1,4,7,8,9/E:(8,9)/F:5,6,2,3,1,4,7,9,8/rA:20cCCCCCCNOOHHHHHHHHHHH/rB:;s2;s1s2s3;;s3s5;s4;d1;s1;s2;s2;s3;s5;s5;s5;s6;s6;s7;s7;s9;/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;1.7361,1.3395,0;1.1796,2.0031,0;-1.589,1.4896,0;
Duplicates	ChEBI18508_p0;ChEBI18509_p0;ChEBI18511_p0;ChEBI18513_p0;ChEBI19023_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18508_p0.sdf