CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28322_p0 (8151)

Formula C₈H₁₇N

MW 127.23

InChIKey NDNUANOUGZGEPO-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 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.2574

PSA 12.03

MR 45.1727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.23355

PM7_Total_Energy_ev -1398.88633

PM7_Electronic_Energy_ev -8016.6222

PM7_Dipole_Debye 1.60375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 3.351

PM7_COSMO_Area_square_ang 186.31

PM7_COSMO_Volue_cubic_ang 187.78

PM7_Electron_Affinity_ev -3.351

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 12.137

PM7_Global_Hardness_ev 6.0685

PM7_Global_Softness_ev 0.16478536705940514

PM7_Chemical_Potential_ev -2.7175

PM7_Electronigativity_ev 2.7175

PM7_Back_Donation_Energy_ev -1.517125

PM7_Electrophilicity_ev 0.6084540042844195

OPENEYE_Name (2~{S})-2-propylpiperidine

SMILES C1CCNC(C1)CCC

Canonical_SMILES CCC[C@H]1CCCCN1

InChI 1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3

InChI_3D 1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:6,8,1,2,7,3,4,5,9/rA:26cCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s6s7;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;1.2132,2.441,0;1.5589,3.3794,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;0,2.5104,0;

Duplicates ChEBI28322_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.sdf

Formula	C₈H₁₇N
MW	127.23
InChIKey	NDNUANOUGZGEPO-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	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.2574
PSA	12.03
MR	45.1727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.23355
PM7_Total_Energy_ev	-1398.88633
PM7_Electronic_Energy_ev	-8016.6222
PM7_Dipole_Debye	1.60375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	3.351
PM7_COSMO_Area_square_ang	186.31
PM7_COSMO_Volue_cubic_ang	187.78
PM7_Electron_Affinity_ev	-3.351
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	12.137
PM7_Global_Hardness_ev	6.0685
PM7_Global_Softness_ev	0.16478536705940514
PM7_Chemical_Potential_ev	-2.7175
PM7_Electronigativity_ev	2.7175
PM7_Back_Donation_Energy_ev	-1.517125
PM7_Electrophilicity_ev	0.6084540042844195
OPENEYE_Name	(2~{S})-2-propylpiperidine
SMILES	C1CCNC(C1)CCC
Canonical_SMILES	CCC[C@H]1CCCCN1
InChI	1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3
InChI_3D	1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:6,8,1,2,7,3,4,5,9/rA:26cCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s5;s6s7;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9046,4.3177,0;1.2132,2.441,0;1.5589,3.3794,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0775,4.7869,0;.744,2.6139,0;1.6824,2.2682,0;1.0898,3.5522,0;2.0281,3.2065,0;0,2.5104,0;
Duplicates	ChEBI28322_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28322_p0.sdf