CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182290_p7 (97481)

Formula C₆H₁₇N₂

MW 117.21

InChIKey CJKRXEBLWJVYJD-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 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP -0.4299

PSA 28.64

MR 37.8171

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.98461

PM7_Total_Energy_ev -1332.47088

PM7_Electronic_Energy_ev -6923.57594

PM7_Dipole_Debye 8.12056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.621

PM7_LUMO_Energy_ev -4.007

PM7_COSMO_Area_square_ang 191.02

PM7_COSMO_Volue_cubic_ang 180.56

PM7_Electron_Affinity_ev 4.007

PM7_Ionization_Energy_ev 12.621

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -8.314

PM7_Electronigativity_ev 8.314

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 8.0244481077316

OPENEYE_Name ethyl-[2-(ethylamino)ethyl]ammonium

SMILES CCNCC[NH2+]CC

Canonical_SMILES CCNCC[NH2+]CC

InChI 1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3/p+1/fC6H17N2/h7H/q+1

InChI_3D 1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:2,1,4,3,6,5,8,7/rA:25nCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-4.3301,4.5,0;0,1,0;-3.4641,4,0;-.866,2.5,0;-1.7321,3,0;0,2,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.0801,4.933,0;-4.5801,4.067,0;-4.7631,4.75,0;-.5,1,0;.5,1,0;-3.2141,4.433,0;-3.7141,3.567,0;-.616,2.933,0;-1.116,2.067,0;-1.9821,2.567,0;-1.4821,3.433,0;.433,2.25,0;-2.3481,3.933,0;-2.8481,3.067,0;

Duplicates ChEBI182290_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.sdf

Formula	C₆H₁₇N₂
MW	117.21
InChIKey	CJKRXEBLWJVYJD-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	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	-0.4299
PSA	28.64
MR	37.8171
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.98461
PM7_Total_Energy_ev	-1332.47088
PM7_Electronic_Energy_ev	-6923.57594
PM7_Dipole_Debye	8.12056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.621
PM7_LUMO_Energy_ev	-4.007
PM7_COSMO_Area_square_ang	191.02
PM7_COSMO_Volue_cubic_ang	180.56
PM7_Electron_Affinity_ev	4.007
PM7_Ionization_Energy_ev	12.621
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-8.314
PM7_Electronigativity_ev	8.314
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	8.0244481077316
OPENEYE_Name	ethyl-[2-(ethylamino)ethyl]ammonium
SMILES	CCNCC[NH2+]CC
Canonical_SMILES	CCNCC[NH2+]CC
InChI	1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3/p+1/fC6H17N2/h7H/q+1
InChI_3D	1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:2,1,4,3,6,5,8,7/rA:25nCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3s5;s4s6;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;/rC:;-4.3301,4.5,0;0,1,0;-3.4641,4,0;-.866,2.5,0;-1.7321,3,0;0,2,0;-2.5981,3.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.0801,4.933,0;-4.5801,4.067,0;-4.7631,4.75,0;-.5,1,0;.5,1,0;-3.2141,4.433,0;-3.7141,3.567,0;-.616,2.933,0;-1.116,2.067,0;-1.9821,2.567,0;-1.4821,3.433,0;.433,2.25,0;-2.3481,3.933,0;-2.8481,3.067,0;
Duplicates	ChEBI182290_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182290_p7.sdf