CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5712_p7 (2450)

Formula C₆H₁₆N

MW 102.2

InChIKey BMVXCPBXGZKUPN-JGBQSJEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 0.8086

PSA 27.64

MR 34.9211

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.24162

PM7_Total_Energy_ev -1133.13092

PM7_Electronic_Energy_ev -5669.31643

PM7_Dipole_Debye 15.2405

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.948

PM7_LUMO_Energy_ev -4.052

PM7_COSMO_Area_square_ang 173.6

PM7_COSMO_Volue_cubic_ang 162.96

PM7_Electron_Affinity_ev 4.052

PM7_Ionization_Energy_ev 13.948

PM7_Energy_Gap_ev 9.896

PM7_Global_Hardness_ev 4.948

PM7_Global_Softness_ev 0.2021018593371059

PM7_Chemical_Potential_ev -9

PM7_Electronigativity_ev 9

PM7_Back_Donation_Energy_ev -1.237

PM7_Electrophilicity_ev 8.18512530315279

OPENEYE_Name hexylammonium

SMILES CCCCCC[NH3+]

Canonical_SMILES CCCCCC[NH3+]

InChI 1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1/fC6H16N/h7H/q+1

InChI_3D 1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/F:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-2.5,4,0;

Duplicates ChEBI5712_p7;ChEBI195452

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.sdf

Formula	C₆H₁₆N
MW	102.2
InChIKey	BMVXCPBXGZKUPN-JGBQSJEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	0.8086
PSA	27.64
MR	34.9211
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.24162
PM7_Total_Energy_ev	-1133.13092
PM7_Electronic_Energy_ev	-5669.31643
PM7_Dipole_Debye	15.2405
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.948
PM7_LUMO_Energy_ev	-4.052
PM7_COSMO_Area_square_ang	173.6
PM7_COSMO_Volue_cubic_ang	162.96
PM7_Electron_Affinity_ev	4.052
PM7_Ionization_Energy_ev	13.948
PM7_Energy_Gap_ev	9.896
PM7_Global_Hardness_ev	4.948
PM7_Global_Softness_ev	0.2021018593371059
PM7_Chemical_Potential_ev	-9
PM7_Electronigativity_ev	9
PM7_Back_Donation_Energy_ev	-1.237
PM7_Electrophilicity_ev	8.18512530315279
OPENEYE_Name	hexylammonium
SMILES	CCCCCC[NH3+]
Canonical_SMILES	CCCCCC[NH3+]
InChI	1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1/fC6H16N/h7H/q+1
InChI_3D	1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/F:m/rA:23nCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;.5,3,0;-.5,3,0;0,4.5,0;.5,4,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-2.5,4,0;
Duplicates	ChEBI5712_p7;ChEBI195452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5712_p7.sdf