CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m4_s0_p7 (733)

Formula C₆H₁₃NO₂

MW 131.17

InChIKey ROHFNLRQFUQHCH-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 -1.55

logP -0.2724

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.20155

PM7_Total_Energy_ev -1689.13237

PM7_Electronic_Energy_ev -8290.47854

PM7_Dipole_Debye 11.02742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 174.3

PM7_COSMO_Volue_cubic_ang 176.03

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 1.8838588906608194

OPENEYE_Name (2~{S})-2-azaniumyl-4-methyl-pentanoate

SMILES C(=O)(C(CC(C)C)[NH3+])[O-]

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

InChI 1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;

Duplicates ChEBI2645_m4_s0_p7;ChEBI28225_p7;ChEBI32619_p7;ChEBI32623_p7;ChEBI32627_s0_p7;ChEBI143079;ChEBI192087_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.sdf

Formula	C₆H₁₃NO₂
MW	131.17
InChIKey	ROHFNLRQFUQHCH-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	-1.55
logP	-0.2724
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.20155
PM7_Total_Energy_ev	-1689.13237
PM7_Electronic_Energy_ev	-8290.47854
PM7_Dipole_Debye	11.02742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	174.3
PM7_COSMO_Volue_cubic_ang	176.03
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	1.8838588906608194
OPENEYE_Name	(2~{S})-2-azaniumyl-4-methyl-pentanoate
SMILES	C(=O)(C(CC(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC(C)C
InChI	1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,6,5,1,7,8,9/E:(1,2)(8,9)/F:m/E:m/rA:22cCCCCCCN+OO-HHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;-2.366,-2.0981,0;-2,-3.4641,0;-1,-1.7321,0;-.5,-.866,0;-1.5,-2.5981,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-2.799,-1.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;-1.067,-2.8481,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;
Duplicates	ChEBI2645_m4_s0_p7;ChEBI28225_p7;ChEBI32619_p7;ChEBI32623_p7;ChEBI32627_s0_p7;ChEBI143079;ChEBI192087_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m4_s0_p7.sdf