CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188950_p7 (103227)

Formula C₈H₁₈N

MW 128.24

InChIKey RUOFIIKCANAEBW-UJHXWPEDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

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 2.24

logP 2.0344

PSA 4.44

MR 46.2297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.83218

PM7_Total_Energy_ev -1405.99134

PM7_Electronic_Energy_ev -8492.57331

PM7_Dipole_Debye 2.85017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.448

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 181.83

PM7_COSMO_Volue_cubic_ang 190.36

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 15.448

PM7_Energy_Gap_ev 11.725

PM7_Global_Hardness_ev 5.8625

PM7_Global_Softness_ev 0.17057569296375266

PM7_Chemical_Potential_ev -9.5855

PM7_Electronigativity_ev 9.5855

PM7_Back_Donation_Energy_ev -1.465625

PM7_Electrophilicity_ev 7.836401727078891

OPENEYE_Name 1-ethylazepan-1-ium

SMILES C1CCC[NH+](CC1)CC

Canonical_SMILES CC[NH+]1CCCCCC1

InChI 1/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3/p+1/fC8H18N/h9H/q+1

InChI_3D 1S/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3/p+1

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:27nCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s5s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-1.1663,4.3649,0;-.5524,3.5755,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7716,4.6718,0;-1.561,4.058,0;-1.4732,4.7596,0;-.1577,3.8824,0;-.9472,3.2686,0;.8379,2.5814,0;

Duplicates ChEBI188950_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.sdf

Formula	C₈H₁₈N
MW	128.24
InChIKey	RUOFIIKCANAEBW-UJHXWPEDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
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	2.24
logP	2.0344
PSA	4.44
MR	46.2297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.83218
PM7_Total_Energy_ev	-1405.99134
PM7_Electronic_Energy_ev	-8492.57331
PM7_Dipole_Debye	2.85017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.448
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	181.83
PM7_COSMO_Volue_cubic_ang	190.36
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	15.448
PM7_Energy_Gap_ev	11.725
PM7_Global_Hardness_ev	5.8625
PM7_Global_Softness_ev	0.17057569296375266
PM7_Chemical_Potential_ev	-9.5855
PM7_Electronigativity_ev	9.5855
PM7_Back_Donation_Energy_ev	-1.465625
PM7_Electrophilicity_ev	7.836401727078891
OPENEYE_Name	1-ethylazepan-1-ium
SMILES	C1CCC[NH+](CC1)CC
Canonical_SMILES	CC[NH+]1CCCCCC1
InChI	1/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3/p+1/fC8H18N/h9H/q+1
InChI_3D	1S/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:27nCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;s7;s5s6s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-1.1663,4.3649,0;-.5524,3.5755,0;.5218,2.194,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-.7716,4.6718,0;-1.561,4.058,0;-1.4732,4.7596,0;-.1577,3.8824,0;-.9472,3.2686,0;.8379,2.5814,0;
Duplicates	ChEBI188950_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p7.sdf