CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1894_p7 (416)

Formula C₅H₁₂NO

MW 102.16

InChIKey PJZBKCVVFPTFAW-SEBUQUFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP -0.8413

PSA 33.68

MR 30.4084

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.06923

PM7_Total_Energy_ev -1250.76612

PM7_Electronic_Energy_ev -5512.06498

PM7_Dipole_Debye 10.01282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.335

PM7_LUMO_Energy_ev -4.277

PM7_COSMO_Area_square_ang 158.97

PM7_COSMO_Volue_cubic_ang 148.3

PM7_Electron_Affinity_ev 4.277

PM7_Ionization_Energy_ev 13.335

PM7_Energy_Gap_ev 9.058

PM7_Global_Hardness_ev 4.529

PM7_Global_Softness_ev 0.22079929344226099

PM7_Chemical_Potential_ev -8.806

PM7_Electronigativity_ev 8.806

PM7_Back_Donation_Energy_ev -1.13225

PM7_Electrophilicity_ev 8.561010819165379

OPENEYE_Name methyl(4-oxobutyl)ammonium

SMILES C(=O)CCC[NH2+]C

Canonical_SMILES C[NH2+]CCCC=O

InChI 1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1/fC5H12NO/h6H/q+1

InChI_3D 1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1

AuxInfo 1/1/N:2,4,3,5,1,6,7/F:m/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;

Duplicates ChEBI1894_p7;ChEBI190141

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.sdf

Formula	C₅H₁₂NO
MW	102.16
InChIKey	PJZBKCVVFPTFAW-SEBUQUFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	-0.8413
PSA	33.68
MR	30.4084
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.06923
PM7_Total_Energy_ev	-1250.76612
PM7_Electronic_Energy_ev	-5512.06498
PM7_Dipole_Debye	10.01282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.335
PM7_LUMO_Energy_ev	-4.277
PM7_COSMO_Area_square_ang	158.97
PM7_COSMO_Volue_cubic_ang	148.3
PM7_Electron_Affinity_ev	4.277
PM7_Ionization_Energy_ev	13.335
PM7_Energy_Gap_ev	9.058
PM7_Global_Hardness_ev	4.529
PM7_Global_Softness_ev	0.22079929344226099
PM7_Chemical_Potential_ev	-8.806
PM7_Electronigativity_ev	8.806
PM7_Back_Donation_Energy_ev	-1.13225
PM7_Electrophilicity_ev	8.561010819165379
OPENEYE_Name	methyl(4-oxobutyl)ammonium
SMILES	C(=O)CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCC=O
InChI	1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1/fC5H12NO/h6H/q+1
InChI_3D	1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1
AuxInfo	1/1/N:2,4,3,5,1,6,7/F:m/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.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;-1.567,-3.7141,0;-2.433,-3.2141,0;
Duplicates	ChEBI1894_p7;ChEBI190141
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p7.sdf