CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17768_p0 (6614)

Formula C₆H₁₄N₂O

MW 130.19

InChIKey KLZGKIDSEJWEDW-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 0.9526

PSA 55.12

MR 36.6651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.16389

PM7_Total_Energy_ev -1594.4056

PM7_Electronic_Energy_ev -7914.58275

PM7_Dipole_Debye 2.58494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.614

PM7_LUMO_Energy_ev 1.414

PM7_COSMO_Area_square_ang 187.21

PM7_COSMO_Volue_cubic_ang 182.67

PM7_Electron_Affinity_ev -1.414

PM7_Ionization_Energy_ev 9.614

PM7_Energy_Gap_ev 11.028

PM7_Global_Hardness_ev 5.514

PM7_Global_Softness_ev 0.18135654697134568

PM7_Chemical_Potential_ev -4.1

PM7_Electronigativity_ev 4.1

PM7_Back_Donation_Energy_ev -1.3785

PM7_Electrophilicity_ev 1.5243017772941603

OPENEYE_Name ~{N}-(4-aminobutyl)acetamide

SMILES C(=O)(C)NCCCCN

Canonical_SMILES NCCCCNC(=O)C

InChI 1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:23nCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;

Duplicates ChEBI17768_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.sdf

Formula	C₆H₁₄N₂O
MW	130.19
InChIKey	KLZGKIDSEJWEDW-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	0.9526
PSA	55.12
MR	36.6651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.16389
PM7_Total_Energy_ev	-1594.4056
PM7_Electronic_Energy_ev	-7914.58275
PM7_Dipole_Debye	2.58494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.614
PM7_LUMO_Energy_ev	1.414
PM7_COSMO_Area_square_ang	187.21
PM7_COSMO_Volue_cubic_ang	182.67
PM7_Electron_Affinity_ev	-1.414
PM7_Ionization_Energy_ev	9.614
PM7_Energy_Gap_ev	11.028
PM7_Global_Hardness_ev	5.514
PM7_Global_Softness_ev	0.18135654697134568
PM7_Chemical_Potential_ev	-4.1
PM7_Electronigativity_ev	4.1
PM7_Back_Donation_Energy_ev	-1.3785
PM7_Electrophilicity_ev	1.5243017772941603
OPENEYE_Name	~{N}-(4-aminobutyl)acetamide
SMILES	C(=O)(C)NCCCCN
Canonical_SMILES	NCCCCNC(=O)C
InChI	1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:23nCCCCCCNNOHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.75,5.6292,0;2.5,5.1962,0;-1,.866,0;
Duplicates	ChEBI17768_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p0.sdf