CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42955_p7 (13188)

Formula C₅H₁₂NO₂

MW 118.16

InChIKey KVQGGLZHHFGHPU-ODBVWGAHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -0.8185

PSA 53.94

MR 31.3991

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.90355

PM7_Total_Energy_ev -1546.48978

PM7_Electronic_Energy_ev -6933.4834

PM7_Dipole_Debye 15.55968

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.817

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 168.18

PM7_COSMO_Volue_cubic_ang 156.14

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 13.817

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -9.019

PM7_Electronigativity_ev 9.019

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 8.476694560233431

OPENEYE_Name (4-methoxy-4-oxo-butyl)ammonium

SMILES C(=O)(CCC[NH3+])OC

Canonical_SMILES COC(=O)CCC[NH3+]

InChI 1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3/p+1/fC5H12NO2/h6H/q+1

InChI_3D 1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3/p+1

AuxInfo 1/1/N:2,4,3,5,1,6,7,8/F:m/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:;s1;s3;s4;s5;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI42955_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.sdf

Formula	C₅H₁₂NO₂
MW	118.16
InChIKey	KVQGGLZHHFGHPU-ODBVWGAHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-0.8185
PSA	53.94
MR	31.3991
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.90355
PM7_Total_Energy_ev	-1546.48978
PM7_Electronic_Energy_ev	-6933.4834
PM7_Dipole_Debye	15.55968
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.817
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	168.18
PM7_COSMO_Volue_cubic_ang	156.14
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	13.817
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-9.019
PM7_Electronigativity_ev	9.019
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	8.476694560233431
OPENEYE_Name	(4-methoxy-4-oxo-butyl)ammonium
SMILES	C(=O)(CCC[NH3+])OC
Canonical_SMILES	COC(=O)CCC[NH3+]
InChI	1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3/p+1/fC5H12NO2/h6H/q+1
InChI_3D	1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3/p+1
AuxInfo	1/1/N:2,4,3,5,1,6,7,8/F:m/rA:20nCCCCCN+OOHHHHHHHHHHHH/rB:;s1;s3;s4;s5;d1;s1s2;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI42955_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042750-0000042999/ChEBI42955_p7.sdf