CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32850_p7 (10413)

Formula C₆H₁₇N₂

MW 117.21

InChIKey KWYHDKDOAIKMQN-NAJRRYCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP -1.3075

PSA 7.68

MR 38.0057

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.1123

PM7_Total_Energy_ev -1332.06061

PM7_Electronic_Energy_ev -7254.86266

PM7_Dipole_Debye 7.66738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.321

PM7_LUMO_Energy_ev -4.192

PM7_COSMO_Area_square_ang 183.59

PM7_COSMO_Volue_cubic_ang 183.16

PM7_Electron_Affinity_ev 4.192

PM7_Ionization_Energy_ev 12.321

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -8.2565

PM7_Electronigativity_ev 8.2565

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 8.385999784721369

OPENEYE_Name 2-(dimethylamino)ethyl-dimethyl-ammonium

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

Canonical_SMILES CN(CC[NH+](C)C)C

InChI 1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1/fC6H17N2/h7H/q+1

InChI_3D 1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/F:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:25nCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.866,1.5,0;2.0981,3.366,0;3.4641,3,0;.866,1.5,0;1.7321,2,0;0,1,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.5311,3.616,0;1.6651,3.116,0;1.8481,3.799,0;3.2141,3.433,0;3.7141,2.567,0;3.8971,3.25,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;2.8481,2.067,0;

Duplicates ChEBI32850_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.sdf

Formula	C₆H₁₇N₂
MW	117.21
InChIKey	KWYHDKDOAIKMQN-NAJRRYCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	-1.3075
PSA	7.68
MR	38.0057
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.1123
PM7_Total_Energy_ev	-1332.06061
PM7_Electronic_Energy_ev	-7254.86266
PM7_Dipole_Debye	7.66738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.321
PM7_LUMO_Energy_ev	-4.192
PM7_COSMO_Area_square_ang	183.59
PM7_COSMO_Volue_cubic_ang	183.16
PM7_Electron_Affinity_ev	4.192
PM7_Ionization_Energy_ev	12.321
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-8.2565
PM7_Electronigativity_ev	8.2565
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	8.385999784721369
OPENEYE_Name	2-(dimethylamino)ethyl-dimethyl-ammonium
SMILES	CN(C)CC[NH+](C)C
Canonical_SMILES	CN(CC[NH+](C)C)C
InChI	1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1/fC6H17N2/h7H/q+1
InChI_3D	1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/F:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:25nCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s8;/rC:;-.866,1.5,0;2.0981,3.366,0;3.4641,3,0;.866,1.5,0;1.7321,2,0;0,1,0;2.5981,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;2.5311,3.616,0;1.6651,3.116,0;1.8481,3.799,0;3.2141,3.433,0;3.7141,2.567,0;3.8971,3.25,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;2.8481,2.067,0;
Duplicates	ChEBI32850_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32850_p7.sdf