CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38905_p0 (12546)

Formula C₁₂H₂₇N

MW 185.35

InChIKey IMFACGCPASFAPR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 9

Unbranched_Chain 4

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 4.6

logP 3.6887

PSA 3.24

MR 62.694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.40358

PM7_Total_Energy_ev -2025.4521

PM7_Electronic_Energy_ev -14607.99163

PM7_Dipole_Debye 1.40553

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev 2.977

PM7_COSMO_Area_square_ang 261.05

PM7_COSMO_Volue_cubic_ang 297.85

PM7_Electron_Affinity_ev -2.977

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 11.439

PM7_Global_Hardness_ev 5.7195

PM7_Global_Softness_ev 0.1748404580820002

PM7_Chemical_Potential_ev -2.7425

PM7_Electronigativity_ev 2.7425

PM7_Back_Donation_Energy_ev -1.429875

PM7_Electrophilicity_ev 0.6575143150625055

OPENEYE_Name ~{N},~{N}-dibutylbutan-1-amine

SMILES CCCCN(CCCC)CCCC

Canonical_SMILES CCCCN(CCCC)CCCC

InChI 1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

InChI_3D 1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;3.4641,6,0;-3.4641,6,0;0,1,0;2.5981,5.5,0;-2.5981,5.5,0;0,2,0;1.7321,5,0;-1.7321,5,0;0,3,0;.866,4.5,0;-.866,4.5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;3.7141,5.567,0;3.2141,6.433,0;3.8971,6.25,0;-3.7141,5.567,0;-3.2141,6.433,0;-3.8971,6.25,0;-.5,1,0;.5,1,0;2.3481,5.933,0;2.8481,5.067,0;-2.3481,5.933,0;-2.8481,5.067,0;.5,2,0;-.5,2,0;1.4821,5.433,0;1.9821,4.567,0;-1.9821,4.567,0;-1.4821,5.433,0;.5,3,0;-.5,3,0;.616,4.933,0;1.116,4.067,0;-1.116,4.067,0;-.616,4.933,0;

Duplicates ChEBI38905_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.sdf

Formula	C₁₂H₂₇N
MW	185.35
InChIKey	IMFACGCPASFAPR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	9
Unbranched_Chain	4
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	4.6
logP	3.6887
PSA	3.24
MR	62.694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.40358
PM7_Total_Energy_ev	-2025.4521
PM7_Electronic_Energy_ev	-14607.99163
PM7_Dipole_Debye	1.40553
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	2.977
PM7_COSMO_Area_square_ang	261.05
PM7_COSMO_Volue_cubic_ang	297.85
PM7_Electron_Affinity_ev	-2.977
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	11.439
PM7_Global_Hardness_ev	5.7195
PM7_Global_Softness_ev	0.1748404580820002
PM7_Chemical_Potential_ev	-2.7425
PM7_Electronigativity_ev	2.7425
PM7_Back_Donation_Energy_ev	-1.429875
PM7_Electrophilicity_ev	0.6575143150625055
OPENEYE_Name	~{N},~{N}-dibutylbutan-1-amine
SMILES	CCCCN(CCCC)CCCC
Canonical_SMILES	CCCCN(CCCC)CCCC
InChI	1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
InChI_3D	1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:40nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11s12;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;3.4641,6,0;-3.4641,6,0;0,1,0;2.5981,5.5,0;-2.5981,5.5,0;0,2,0;1.7321,5,0;-1.7321,5,0;0,3,0;.866,4.5,0;-.866,4.5,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;3.7141,5.567,0;3.2141,6.433,0;3.8971,6.25,0;-3.7141,5.567,0;-3.2141,6.433,0;-3.8971,6.25,0;-.5,1,0;.5,1,0;2.3481,5.933,0;2.8481,5.067,0;-2.3481,5.933,0;-2.8481,5.067,0;.5,2,0;-.5,2,0;1.4821,5.433,0;1.9821,4.567,0;-1.9821,4.567,0;-1.4821,5.433,0;.5,3,0;-.5,3,0;.616,4.933,0;1.116,4.067,0;-1.116,4.067,0;-.616,4.933,0;
Duplicates	ChEBI38905_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38905_p0.sdf