CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183431_p7 (98243)

Formula C₁₃H₂₆N

MW 196.36

InChIKey GSCCALZHGUWNJW-WIDSROOSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 2.1665

PSA 4.44

MR 64.5307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.45053

PM7_Total_Energy_ev -2128.83195

PM7_Electronic_Energy_ev -15935.69928

PM7_Dipole_Debye 2.85581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.545

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 251.04

PM7_COSMO_Volue_cubic_ang 284.03

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 14.545

PM7_Energy_Gap_ev 10.983

PM7_Global_Hardness_ev 5.4915

PM7_Global_Softness_ev 0.18209960848584175

PM7_Chemical_Potential_ev -9.0535

PM7_Electronigativity_ev 9.0535

PM7_Back_Donation_Energy_ev -1.372875

PM7_Electrophilicity_ev 7.4629757124647185

OPENEYE_Name dicyclohexyl(methyl)ammonium

SMILES C1CCC(CC1)[NH+](C2CCCCC2)C

Canonical_SMILES C[NH+](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/p+1/fC13H26N/h14H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-4.2362,5.0284,0;-.8675,.4975,0;.8675,.4975,0;-3.8932,4.0891,0;-3.5987,5.7989,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9026,3.9184,0;-2.6081,5.6282,0;0,2.0104,0;-2.255,4.6871,0;-.3627,3.9931,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-4.5595,5.4099,0;-4.6685,4.7772,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3855,4.0013,0;-3.8918,3.5891,0;-3.43,6.2696,0;-4.0332,6.0463,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0727,3.4482,0;-2.4696,3.6684,0;-2.1164,5.7189,0;-2.611,6.1282,0;.3221,2.3928,0;-1.8235,4.9397,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.5099,3.0266,0;

Duplicates ChEBI183431_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.sdf

Formula	C₁₃H₂₆N
MW	196.36
InChIKey	GSCCALZHGUWNJW-WIDSROOSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	2.1665
PSA	4.44
MR	64.5307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.45053
PM7_Total_Energy_ev	-2128.83195
PM7_Electronic_Energy_ev	-15935.69928
PM7_Dipole_Debye	2.85581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.545
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	251.04
PM7_COSMO_Volue_cubic_ang	284.03
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	14.545
PM7_Energy_Gap_ev	10.983
PM7_Global_Hardness_ev	5.4915
PM7_Global_Softness_ev	0.18209960848584175
PM7_Chemical_Potential_ev	-9.0535
PM7_Electronigativity_ev	9.0535
PM7_Back_Donation_Energy_ev	-1.372875
PM7_Electrophilicity_ev	7.4629757124647185
OPENEYE_Name	dicyclohexyl(methyl)ammonium
SMILES	C1CCC(CC1)[NH+](C2CCCCC2)C
Canonical_SMILES	C[NH+](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/p+1/fC13H26N/h14H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;-4.2362,5.0284,0;-.8675,.4975,0;.8675,.4975,0;-3.8932,4.0891,0;-3.5987,5.7989,0;-.8675,1.5027,0;.8675,1.5027,0;-2.9026,3.9184,0;-2.6081,5.6282,0;0,2.0104,0;-2.255,4.6871,0;-.3627,3.9931,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-4.5595,5.4099,0;-4.6685,4.7772,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-4.3855,4.0013,0;-3.8918,3.5891,0;-3.43,6.2696,0;-4.0332,6.0463,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.0727,3.4482,0;-2.4696,3.6684,0;-2.1164,5.7189,0;-2.611,6.1282,0;.3221,2.3928,0;-1.8235,4.9397,0;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.5099,3.0266,0;
Duplicates	ChEBI183431_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183431_p7.sdf