CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17768_p7 (6615)

Formula C₆H₁₅N₂O

MW 131.2

InChIKey KLZGKIDSEJWEDW-ZHUOMXQBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP -0.4645

PSA 56.74

MR 37.9228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.75135

PM7_Total_Energy_ev -1602.00239

PM7_Electronic_Energy_ev -8541.73824

PM7_Dipole_Debye 4.04906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.835

PM7_LUMO_Energy_ev -2.871

PM7_COSMO_Area_square_ang 177.25

PM7_COSMO_Volue_cubic_ang 178.05

PM7_Electron_Affinity_ev 2.871

PM7_Ionization_Energy_ev 13.835

PM7_Energy_Gap_ev 10.964

PM7_Global_Hardness_ev 5.482

PM7_Global_Softness_ev 0.18241517694272164

PM7_Chemical_Potential_ev -8.353

PM7_Electronigativity_ev 8.353

PM7_Back_Donation_Energy_ev -1.3705

PM7_Electrophilicity_ev 6.363791408245166

OPENEYE_Name 4-acetamidobutylammonium

SMILES C(=O)(C)NCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCNC(=O)C

InChI 1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1/fC6H15N2O/h7-8H/q+1

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

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:24nCCCCCCN+NOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s7;/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;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;2.25,5.6292,0;

Duplicates ChEBI17768_p7;ChEBI58263

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.sdf

Formula	C₆H₁₅N₂O
MW	131.2
InChIKey	KLZGKIDSEJWEDW-ZHUOMXQBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	-0.4645
PSA	56.74
MR	37.9228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.75135
PM7_Total_Energy_ev	-1602.00239
PM7_Electronic_Energy_ev	-8541.73824
PM7_Dipole_Debye	4.04906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.835
PM7_LUMO_Energy_ev	-2.871
PM7_COSMO_Area_square_ang	177.25
PM7_COSMO_Volue_cubic_ang	178.05
PM7_Electron_Affinity_ev	2.871
PM7_Ionization_Energy_ev	13.835
PM7_Energy_Gap_ev	10.964
PM7_Global_Hardness_ev	5.482
PM7_Global_Softness_ev	0.18241517694272164
PM7_Chemical_Potential_ev	-8.353
PM7_Electronigativity_ev	8.353
PM7_Back_Donation_Energy_ev	-1.3705
PM7_Electrophilicity_ev	6.363791408245166
OPENEYE_Name	4-acetamidobutylammonium
SMILES	C(=O)(C)NCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCNC(=O)C
InChI	1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1/fC6H15N2O/h7-8H/q+1
InChI_3D	1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9/F:m/rA:24nCCCCCCN+NOHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s1s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s7;/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;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;1.933,4.0801,0;1.067,4.5801,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;1.567,5.4462,0;-1,.866,0;2.25,5.6292,0;
Duplicates	ChEBI17768_p7;ChEBI58263
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17768_p7.sdf