CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188950_p0 (103226)

Formula C₈H₁₇N

MW 127.23

InChIKey RUOFIIKCANAEBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

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 2.24

logP 1.8202

PSA 3.24

MR 45.267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.12985

PM7_Total_Energy_ev -1398.435

PM7_Electronic_Energy_ev -8206.85871

PM7_Dipole_Debye 1.38769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev 3.046

PM7_COSMO_Area_square_ang 181.18

PM7_COSMO_Volue_cubic_ang 187.49

PM7_Electron_Affinity_ev -3.046

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 11.342

PM7_Global_Hardness_ev 5.671

PM7_Global_Softness_ev 0.17633574325515783

PM7_Chemical_Potential_ev -2.625

PM7_Electronigativity_ev 2.625

PM7_Back_Donation_Energy_ev -1.41775

PM7_Electrophilicity_ev 0.6075317404337859

OPENEYE_Name 1-ethylazepane

SMILES C1CCCN(CC1)CC

Canonical_SMILES CCN1CCCCCC1

InChI 1/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)(7,8)/rA:26nCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5452,4.1939,0;.5335,3.1939,0;.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;.0453,4.1997,0;1.0452,4.188,0;.5511,4.6938,0;1.0335,3.1881,0;.0335,3.1998,0;

Duplicates ChEBI188950_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.sdf

Formula	C₈H₁₇N
MW	127.23
InChIKey	RUOFIIKCANAEBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
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	2.24
logP	1.8202
PSA	3.24
MR	45.267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.12985
PM7_Total_Energy_ev	-1398.435
PM7_Electronic_Energy_ev	-8206.85871
PM7_Dipole_Debye	1.38769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	3.046
PM7_COSMO_Area_square_ang	181.18
PM7_COSMO_Volue_cubic_ang	187.49
PM7_Electron_Affinity_ev	-3.046
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	11.342
PM7_Global_Hardness_ev	5.671
PM7_Global_Softness_ev	0.17633574325515783
PM7_Chemical_Potential_ev	-2.625
PM7_Electronigativity_ev	2.625
PM7_Back_Donation_Energy_ev	-1.41775
PM7_Electrophilicity_ev	0.6075317404337859
OPENEYE_Name	1-ethylazepane
SMILES	C1CCCN(CC1)CC
Canonical_SMILES	CCN1CCCCCC1
InChI	1/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3
InChI_3D	1S/C8H17N/c1-2-9-7-5-3-4-6-8-9/h2-8H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/E:(3,4)(5,6)(7,8)/rA:26nCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/rC:;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5452,4.1939,0;.5335,3.1939,0;.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;.0453,4.1997,0;1.0452,4.188,0;.5511,4.6938,0;1.0335,3.1881,0;.0335,3.1998,0;
Duplicates	ChEBI188950_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188950_p0.sdf