CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17769_p7 (6617)

Formula C₄H₁₀NO

MW 88.13

InChIKey DZQLQEYLEYWJIB-RROOVGBQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP -0.7926

PSA 44.71

MR 25.5071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.75207

PM7_Total_Energy_ev -1100.86233

PM7_Electronic_Energy_ev -4427.15782

PM7_Dipole_Debye 12.00298

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.433

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 137.37

PM7_COSMO_Volue_cubic_ang 124.41

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 13.433

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -8.8305

PM7_Electronigativity_ev 8.8305

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 8.471236311787072

OPENEYE_Name 4-oxobutylammonium

SMILES C(=O)CCC[NH3+]

Canonical_SMILES O=CCCC[NH3+]

InChI 1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1/fC4H10NO/h5H/q+1

InChI_3D 1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1

AuxInfo 1/1/N:3,2,4,1,5,6/F:m/rA:16nCCCCN+OHHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.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 ChEBI17769_p7;ChEBI58264

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.sdf

Formula	C₄H₁₀NO
MW	88.13
InChIKey	DZQLQEYLEYWJIB-RROOVGBQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	-0.7926
PSA	44.71
MR	25.5071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.75207
PM7_Total_Energy_ev	-1100.86233
PM7_Electronic_Energy_ev	-4427.15782
PM7_Dipole_Debye	12.00298
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.433
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	137.37
PM7_COSMO_Volue_cubic_ang	124.41
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	13.433
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-8.8305
PM7_Electronigativity_ev	8.8305
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	8.471236311787072
OPENEYE_Name	4-oxobutylammonium
SMILES	C(=O)CCC[NH3+]
Canonical_SMILES	O=CCCC[NH3+]
InChI	1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1/fC4H10NO/h5H/q+1
InChI_3D	1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1
AuxInfo	1/1/N:3,2,4,1,5,6/F:m/rA:16nCCCCN+OHHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.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	ChEBI17769_p7;ChEBI58264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p7.sdf