CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183963_p7 (98706)

Formula C₄H₁₃N₂

MW 89.16

InChIKey OPCJOXGBLDJWRM-GDAXUFJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.41

logP -0.3341

PSA 53.66

MR 28.0525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.9152

PM7_Total_Energy_ev -1032.8915

PM7_Electronic_Energy_ev -4932.85173

PM7_Dipole_Debye 7.1194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.5

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 140.71

PM7_COSMO_Volue_cubic_ang 137.98

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 13.5

PM7_Energy_Gap_ev 9.705

PM7_Global_Hardness_ev 4.8525

PM7_Global_Softness_ev 0.20607934054611024

PM7_Chemical_Potential_ev -8.6475

PM7_Electronigativity_ev 8.6475

PM7_Back_Donation_Energy_ev -1.213125

PM7_Electrophilicity_ev 7.705229907264297

OPENEYE_Name (2-amino-1,1-dimethyl-ethyl)ammonium

SMILES CC(C)(CN)[NH3+]

Canonical_SMILES NCC([NH3+])(C)C

InChI 1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3/p+1/fC4H13N2/h6H/q+1

InChI_3D 1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:19nCCCCNN+HHHHHHHHHHHHH/rB:;;s1s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;0,1,0;2,1,0;0,2,0;.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;2.25,.567,0;2.25,1.433,0;-.5,2,0;0,2.5,0;.5,2,0;

Duplicates ChEBI183963_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.sdf

Formula	C₄H₁₃N₂
MW	89.16
InChIKey	OPCJOXGBLDJWRM-GDAXUFJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.41
logP	-0.3341
PSA	53.66
MR	28.0525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.9152
PM7_Total_Energy_ev	-1032.8915
PM7_Electronic_Energy_ev	-4932.85173
PM7_Dipole_Debye	7.1194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.5
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	140.71
PM7_COSMO_Volue_cubic_ang	137.98
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	13.5
PM7_Energy_Gap_ev	9.705
PM7_Global_Hardness_ev	4.8525
PM7_Global_Softness_ev	0.20607934054611024
PM7_Chemical_Potential_ev	-8.6475
PM7_Electronigativity_ev	8.6475
PM7_Back_Donation_Energy_ev	-1.213125
PM7_Electrophilicity_ev	7.705229907264297
OPENEYE_Name	(2-amino-1,1-dimethyl-ethyl)ammonium
SMILES	CC(C)(CN)[NH3+]
Canonical_SMILES	NCC([NH3+])(C)C
InChI	1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3/p+1/fC4H13N2/h6H/q+1
InChI_3D	1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(1,2)/F:m/E:m/rA:19nCCCCNN+HHHHHHHHHHHHH/rB:;;s1s2s3;s3;s4;s1;s1;s1;s2;s2;s2;s3;s3;s5;s5;s6;s6;s6;/rC:;-1,1,0;1,1,0;0,1,0;2,1,0;0,2,0;.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;2.25,.567,0;2.25,1.433,0;-.5,2,0;0,2.5,0;.5,2,0;
Duplicates	ChEBI183963_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183963_p7.sdf