CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32620 (10359)

Formula C₆H₁₄NO₂

MW 132.18

InChIKey ROHFNLRQFUQHCH-JSSZTDMMNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -0.2724

PSA 64.94

MR 36.6929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.97732

PM7_Total_Energy_ev -1696.81154

PM7_Electronic_Energy_ev -8514.67384

PM7_Dipole_Debye 5.30515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.459

PM7_LUMO_Energy_ev -4.375

PM7_COSMO_Area_square_ang 178.12

PM7_COSMO_Volue_cubic_ang 180.31

PM7_Electron_Affinity_ev 4.375

PM7_Ionization_Energy_ev 15.459

PM7_Energy_Gap_ev 11.084

PM7_Global_Hardness_ev 5.542

PM7_Global_Softness_ev 0.18044027426921688

PM7_Chemical_Potential_ev -9.917

PM7_Electronigativity_ev 9.917

PM7_Back_Donation_Energy_ev -1.3855

PM7_Electrophilicity_ev 8.872869812342115

OPENEYE_Name [(1~{S})-1-carboxy-3-methyl-butyl]ammonium

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)/p+1/fC6H14NO2/h7-8H/q+1

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:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:23cCCCCCCN+OOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;s9;/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;-.25,1.299,0;

Duplicates ChEBI32620;ChEBI32624;ChEBI32628_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.sdf

Formula	C₆H₁₄NO₂
MW	132.18
InChIKey	ROHFNLRQFUQHCH-JSSZTDMMNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-0.2724
PSA	64.94
MR	36.6929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.97732
PM7_Total_Energy_ev	-1696.81154
PM7_Electronic_Energy_ev	-8514.67384
PM7_Dipole_Debye	5.30515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.459
PM7_LUMO_Energy_ev	-4.375
PM7_COSMO_Area_square_ang	178.12
PM7_COSMO_Volue_cubic_ang	180.31
PM7_Electron_Affinity_ev	4.375
PM7_Ionization_Energy_ev	15.459
PM7_Energy_Gap_ev	11.084
PM7_Global_Hardness_ev	5.542
PM7_Global_Softness_ev	0.18044027426921688
PM7_Chemical_Potential_ev	-9.917
PM7_Electronigativity_ev	9.917
PM7_Back_Donation_Energy_ev	-1.3855
PM7_Electrophilicity_ev	8.872869812342115
OPENEYE_Name	[(1~{S})-1-carboxy-3-methyl-butyl]ammonium
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)/p+1/fC6H14NO2/h7-8H/q+1
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:2,3,4,6,5,1,7,9,8/E:(1,2)/rA:23cCCCCCCN+OOHHHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;s9;/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;-.25,1.299,0;
Duplicates	ChEBI32620;ChEBI32624;ChEBI32628_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32620.sdf