CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193590_p0 (106909)

Formula C₈H₁₉N

MW 129.24

InChIKey JGFZNNIVVJXRND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.1251

PSA 3.24

MR 43.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.54256

PM7_Total_Energy_ev -1425.8591

PM7_Electronic_Energy_ev -8654.75388

PM7_Dipole_Debye 1.1771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev 2.933

PM7_COSMO_Area_square_ang 189.04

PM7_COSMO_Volue_cubic_ang 205.3

PM7_Electron_Affinity_ev -2.933

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 11.23

PM7_Global_Hardness_ev 5.615

PM7_Global_Softness_ev 0.17809439002671415

PM7_Chemical_Potential_ev -2.682

PM7_Electronigativity_ev 2.682

PM7_Back_Donation_Energy_ev -1.40375

PM7_Electrophilicity_ev 0.6405275155832592

OPENEYE_Name ~{N}-ethyl-~{N}-isopropyl-propan-2-amine

SMILES CCN(C(C)C)C(C)C

Canonical_SMILES CCN(C(C)C)C(C)C

InChI 1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3

InChI_3D 1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3,4,5)(7,8)/rA:28nCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;3,-1.7321,0;1.634,-1.366,0;3,1.7321,0;3.366,.366,0;1,0,0;2.5,-.866,0;2.5,.866,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.384,-.933,0;1.884,-1.799,0;1.201,-1.616,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;3.616,.799,0;3.116,-.067,0;3.799,.116,0;1,.5,0;1,-.5,0;2.933,-.616,0;2.067,1.116,0;

Duplicates ChEBI193590_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.sdf

Formula	C₈H₁₉N
MW	129.24
InChIKey	JGFZNNIVVJXRND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.1251
PSA	3.24
MR	43.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.54256
PM7_Total_Energy_ev	-1425.8591
PM7_Electronic_Energy_ev	-8654.75388
PM7_Dipole_Debye	1.1771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	2.933
PM7_COSMO_Area_square_ang	189.04
PM7_COSMO_Volue_cubic_ang	205.3
PM7_Electron_Affinity_ev	-2.933
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	11.23
PM7_Global_Hardness_ev	5.615
PM7_Global_Softness_ev	0.17809439002671415
PM7_Chemical_Potential_ev	-2.682
PM7_Electronigativity_ev	2.682
PM7_Back_Donation_Energy_ev	-1.40375
PM7_Electrophilicity_ev	0.6405275155832592
OPENEYE_Name	~{N}-ethyl-~{N}-isopropyl-propan-2-amine
SMILES	CCN(C(C)C)C(C)C
Canonical_SMILES	CCN(C(C)C)C(C)C
InChI	1/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3
InChI_3D	1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3,4,5)(7,8)/rA:28nCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s6s7s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s8;/rC:;3,-1.7321,0;1.634,-1.366,0;3,1.7321,0;3.366,.366,0;1,0,0;2.5,-.866,0;2.5,.866,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;1.384,-.933,0;1.884,-1.799,0;1.201,-1.616,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;3.616,.799,0;3.116,-.067,0;3.799,.116,0;1,.5,0;1,-.5,0;2.933,-.616,0;2.067,1.116,0;
Duplicates	ChEBI193590_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193590_p0.sdf