CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15997_p7 (5324)

Formula C₄H₁₂N

MW 74.15

InChIKey KDSNLYIMUZNERS-LXAGPZILNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

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 0.7

logP -0.1157

PSA 27.64

MR 25.3071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.85431

PM7_Total_Energy_ev -833.26586

PM7_Electronic_Energy_ev -3702.21547

PM7_Dipole_Debye 7.42708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.978

PM7_LUMO_Energy_ev -4.004

PM7_COSMO_Area_square_ang 129.8

PM7_COSMO_Volue_cubic_ang 119.62

PM7_Electron_Affinity_ev 4.004

PM7_Ionization_Energy_ev 15.978

PM7_Energy_Gap_ev 11.974

PM7_Global_Hardness_ev 5.987

PM7_Global_Softness_ev 0.1670285618840822

PM7_Chemical_Potential_ev -9.991

PM7_Electronigativity_ev 9.991

PM7_Back_Donation_Energy_ev -1.49675

PM7_Electrophilicity_ev 8.336402288291298

OPENEYE_Name isobutylammonium

SMILES CC(C)C[NH3+]

Canonical_SMILES [NH3+]CC(C)C

InChI 1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1/fC4H12N/h5H/q+1

InChI_3D 1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,1.5,0;1,.5,0;0,1.5,0;2,.5,0;2,1.5,0;2.5,1,0;

Duplicates ChEBI15997_p7;ChEBI57601

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.sdf

Formula	C₄H₁₂N
MW	74.15
InChIKey	KDSNLYIMUZNERS-LXAGPZILNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
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	0.7
logP	-0.1157
PSA	27.64
MR	25.3071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.85431
PM7_Total_Energy_ev	-833.26586
PM7_Electronic_Energy_ev	-3702.21547
PM7_Dipole_Debye	7.42708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.978
PM7_LUMO_Energy_ev	-4.004
PM7_COSMO_Area_square_ang	129.8
PM7_COSMO_Volue_cubic_ang	119.62
PM7_Electron_Affinity_ev	4.004
PM7_Ionization_Energy_ev	15.978
PM7_Energy_Gap_ev	11.974
PM7_Global_Hardness_ev	5.987
PM7_Global_Softness_ev	0.1670285618840822
PM7_Chemical_Potential_ev	-9.991
PM7_Electronigativity_ev	9.991
PM7_Back_Donation_Energy_ev	-1.49675
PM7_Electrophilicity_ev	8.336402288291298
OPENEYE_Name	isobutylammonium
SMILES	CC(C)C[NH3+]
Canonical_SMILES	[NH3+]CC(C)C
InChI	1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1/fC4H12N/h5H/q+1
InChI_3D	1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)/F:m/E:m/rA:17nCCCCN+HHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;-1,1,0;1,1,0;0,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,1.5,0;1,.5,0;0,1.5,0;2,.5,0;2,1.5,0;2.5,1,0;
Duplicates	ChEBI15997_p7;ChEBI57601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15997_p7.sdf