CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31720_m1_s0_p0 (9712)

Formula C₁₁H₂₅N

MW 171.33

InChIKey NKGYBXHAQAKSSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.5901

PSA 12.03

MR 57.7927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.7546

PM7_Total_Energy_ev -1876.01534

PM7_Electronic_Energy_ev -12523.07196

PM7_Dipole_Debye 1.56531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev 3.299

PM7_COSMO_Area_square_ang 256.39

PM7_COSMO_Volue_cubic_ang 274.68

PM7_Electron_Affinity_ev -3.299

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 12.075

PM7_Global_Hardness_ev 6.0375

PM7_Global_Softness_ev 0.16563146997929606

PM7_Chemical_Potential_ev -2.7385

PM7_Electronigativity_ev 2.7385

PM7_Back_Donation_Energy_ev -1.509375

PM7_Electrophilicity_ev 0.6210668530020704

OPENEYE_Name (2~{S})-~{N}-isopropyl-6-methyl-heptan-2-amine

SMILES CC(C)CCCC(C)NC(C)C

Canonical_SMILES CC(CCC[C@@H](NC(C)C)C)C

InChI 1/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3

InChI_3D 1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s3s4;s5s8;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-1,1,0;5.7321,-1,0;4.366,-1.366,0;4,2,0;2,1,0;1,1,0;3,1,0;0,1,0;4.866,-.5,0;4,1,0;4,0,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.9821,-.567,0;5.4821,-1.433,0;6.1651,-1.25,0;3.933,-1.116,0;4.799,-1.616,0;4.116,-1.799,0;3.5,2,0;4.5,2,0;4,2.5,0;2,.5,0;2,1.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;5.116,-.067,0;4.5,1,0;3.567,-.25,0;

Duplicates ChEBI31720_m1_s0_p0;ChEBI134804_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.sdf

Formula	C₁₁H₂₅N
MW	171.33
InChIKey	NKGYBXHAQAKSSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.5901
PSA	12.03
MR	57.7927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.7546
PM7_Total_Energy_ev	-1876.01534
PM7_Electronic_Energy_ev	-12523.07196
PM7_Dipole_Debye	1.56531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	3.299
PM7_COSMO_Area_square_ang	256.39
PM7_COSMO_Volue_cubic_ang	274.68
PM7_Electron_Affinity_ev	-3.299
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	12.075
PM7_Global_Hardness_ev	6.0375
PM7_Global_Softness_ev	0.16563146997929606
PM7_Chemical_Potential_ev	-2.7385
PM7_Electronigativity_ev	2.7385
PM7_Back_Donation_Energy_ev	-1.509375
PM7_Electrophilicity_ev	0.6210668530020704
OPENEYE_Name	(2~{S})-~{N}-isopropyl-6-methyl-heptan-2-amine
SMILES	CC(C)CCCC(C)NC(C)C
Canonical_SMILES	CC(CCC[C@@H](NC(C)C)C)C
InChI	1/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3
InChI_3D	1S/C11H25N/c1-9(2)7-6-8-11(5)12-10(3)4/h9-12H,6-8H2,1-5H3/t11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s3s4;s5s8;s10s11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;/rC:;-1,1,0;5.7321,-1,0;4.366,-1.366,0;4,2,0;2,1,0;1,1,0;3,1,0;0,1,0;4.866,-.5,0;4,1,0;4,0,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;5.9821,-.567,0;5.4821,-1.433,0;6.1651,-1.25,0;3.933,-1.116,0;4.799,-1.616,0;4.116,-1.799,0;3.5,2,0;4.5,2,0;4,2.5,0;2,.5,0;2,1.5,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;5.116,-.067,0;4.5,1,0;3.567,-.25,0;
Duplicates	ChEBI31720_m1_s0_p0;ChEBI134804_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31720_m1_s0_p0.sdf