CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183431_p0 (98242)

Formula C₁₃H₂₅N

MW 195.35

InChIKey GSCCALZHGUWNJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

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 4.51

logP 3.5836

PSA 3.24

MR 63.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.95154

PM7_Total_Energy_ev -2121.34234

PM7_Electronic_Energy_ev -15607.45693

PM7_Dipole_Debye 1.32811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev 2.823

PM7_COSMO_Area_square_ang 248.88

PM7_COSMO_Volue_cubic_ang 279.51

PM7_Electron_Affinity_ev -2.823

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 11.127

PM7_Global_Hardness_ev 5.5635

PM7_Global_Softness_ev 0.17974296755639435

PM7_Chemical_Potential_ev -2.7405

PM7_Electronigativity_ev 2.7405

PM7_Back_Donation_Energy_ev -1.390875

PM7_Electrophilicity_ev 0.6749654219466164

OPENEYE_Name ~{N}-cyclohexyl-~{N}-methyl-cyclohexanamine

SMILES C1CCC(CC1)N(C2CCCCC2)C

Canonical_SMILES CN(C1CCCCC1)C1CCCCC1

InChI 1/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3

InChI_3D 1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/rA:39nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;s11s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;-4.5914,4.0467,0;-.8675,.4975,0;.8675,.4975,0;-3.7268,4.5492,0;-4.5943,3.0467,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8563,4.0466,0;-3.7238,2.5441,0;0,2.0104,0;-2.8503,3.0415,0;-.7873,4.2891,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-5.0839,3.9603,0;-4.7628,4.5164,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.0489,4.9316,0;-3.4058,4.9325,0;-4.7658,2.577,0;-5.0865,3.1344,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6862,4.5168,0;-2.3635,3.9617,0;-3.4039,2.1598,0;-4.0459,2.1617,0;.3221,2.3928,0;-2.6802,2.5713,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;

Duplicates ChEBI183431_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.sdf

Formula	C₁₃H₂₅N
MW	195.35
InChIKey	GSCCALZHGUWNJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
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	4.51
logP	3.5836
PSA	3.24
MR	63.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.95154
PM7_Total_Energy_ev	-2121.34234
PM7_Electronic_Energy_ev	-15607.45693
PM7_Dipole_Debye	1.32811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	2.823
PM7_COSMO_Area_square_ang	248.88
PM7_COSMO_Volue_cubic_ang	279.51
PM7_Electron_Affinity_ev	-2.823
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	11.127
PM7_Global_Hardness_ev	5.5635
PM7_Global_Softness_ev	0.17974296755639435
PM7_Chemical_Potential_ev	-2.7405
PM7_Electronigativity_ev	2.7405
PM7_Back_Donation_Energy_ev	-1.390875
PM7_Electrophilicity_ev	0.6749654219466164
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-cyclohexanamine
SMILES	C1CCC(CC1)N(C2CCCCC2)C
Canonical_SMILES	CN(C1CCCCC1)C1CCCCC1
InChI	1/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3
InChI_3D	1S/C13H25N/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/rA:39nCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;s11s12s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;-4.5914,4.0467,0;-.8675,.4975,0;.8675,.4975,0;-3.7268,4.5492,0;-4.5943,3.0467,0;-.8675,1.5027,0;.8675,1.5027,0;-2.8563,4.0466,0;-3.7238,2.5441,0;0,2.0104,0;-2.8503,3.0415,0;-.7873,4.2891,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-5.0839,3.9603,0;-4.7628,4.5164,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.0489,4.9316,0;-3.4058,4.9325,0;-4.7658,2.577,0;-5.0865,3.1344,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6862,4.5168,0;-2.3635,3.9617,0;-3.4039,2.1598,0;-4.0459,2.1617,0;.3221,2.3928,0;-2.6802,2.5713,0;-1.2575,4.4592,0;-.3172,4.119,0;-.6173,4.7593,0;
Duplicates	ChEBI183431_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p0.sdf