CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43689_p7 (13270)

Formula C₅H₁₄N

MW 88.17

InChIKey BMFVGAAISNGQNM-BMZATXLMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

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 1.2

logP 0.2744

PSA 27.64

MR 30.1141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.48804

PM7_Total_Energy_ev -983.1962

PM7_Electronic_Energy_ev -4725.76157

PM7_Dipole_Debye 10.74745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.971

PM7_LUMO_Energy_ev -4.031

PM7_COSMO_Area_square_ang 149.6

PM7_COSMO_Volue_cubic_ang 141.67

PM7_Electron_Affinity_ev 4.031

PM7_Ionization_Energy_ev 14.971

PM7_Energy_Gap_ev 10.94

PM7_Global_Hardness_ev 5.47

PM7_Global_Softness_ev 0.18281535648994515

PM7_Chemical_Potential_ev -9.501

PM7_Electronigativity_ev 9.501

PM7_Back_Donation_Energy_ev -1.3675

PM7_Electrophilicity_ev 8.251279798903107

OPENEYE_Name isopentylammonium

SMILES CC(C)CC[NH3+]

Canonical_SMILES [NH3+]CCC(C)C

InChI 1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1/fC5H14N/h6H/q+1

InChI_3D 1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;2,1,0;0,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;0,1.5,0;3,1.5,0;3,.5,0;3.5,1,0;

Duplicates ChEBI43689_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	BMFVGAAISNGQNM-BMZATXLMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
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	1.2
logP	0.2744
PSA	27.64
MR	30.1141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.48804
PM7_Total_Energy_ev	-983.1962
PM7_Electronic_Energy_ev	-4725.76157
PM7_Dipole_Debye	10.74745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.971
PM7_LUMO_Energy_ev	-4.031
PM7_COSMO_Area_square_ang	149.6
PM7_COSMO_Volue_cubic_ang	141.67
PM7_Electron_Affinity_ev	4.031
PM7_Ionization_Energy_ev	14.971
PM7_Energy_Gap_ev	10.94
PM7_Global_Hardness_ev	5.47
PM7_Global_Softness_ev	0.18281535648994515
PM7_Chemical_Potential_ev	-9.501
PM7_Electronigativity_ev	9.501
PM7_Back_Donation_Energy_ev	-1.3675
PM7_Electrophilicity_ev	8.251279798903107
OPENEYE_Name	isopentylammonium
SMILES	CC(C)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(C)C
InChI	1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;2,1,0;0,1,0;3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;2,1.5,0;2,.5,0;0,1.5,0;3,1.5,0;3,.5,0;3.5,1,0;
Duplicates	ChEBI43689_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043500-0000043749/ChEBI43689_p7.sdf