CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194718_m2_p0 (107894)

Formula C₇H₁₅N

MW 113.2

InChIKey CDODDZJCEADUQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

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 1.79

logP 1.7248

PSA 12.03

MR 40.1057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.18594

PM7_Total_Energy_ev -1248.9651

PM7_Electronic_Energy_ev -6950.43366

PM7_Dipole_Debye 1.73749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev 3.362

PM7_COSMO_Area_square_ang 161.31

PM7_COSMO_Volue_cubic_ang 167.66

PM7_Electron_Affinity_ev -3.362

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 12.192

PM7_Global_Hardness_ev 6.096

PM7_Global_Softness_ev 0.16404199475065617

PM7_Chemical_Potential_ev -2.734

PM7_Electronigativity_ev 2.734

PM7_Back_Donation_Energy_ev -1.524

PM7_Electrophilicity_ev 0.6130869422572178

OPENEYE_Name 3,3-dimethylpiperidine

SMILES C1CC(CNC1)(C)C

Canonical_SMILES CC1(C)CCCNC1

InChI 1/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3

InChI_3D 1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3

AuxInfo 1/0/N:6,7,1,2,3,4,5,8/E:(1,2)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s5;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;0,2.5104,0;

Duplicates ChEBI194718_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.sdf

Formula	C₇H₁₅N
MW	113.2
InChIKey	CDODDZJCEADUQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
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	1.79
logP	1.7248
PSA	12.03
MR	40.1057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.18594
PM7_Total_Energy_ev	-1248.9651
PM7_Electronic_Energy_ev	-6950.43366
PM7_Dipole_Debye	1.73749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	3.362
PM7_COSMO_Area_square_ang	161.31
PM7_COSMO_Volue_cubic_ang	167.66
PM7_Electron_Affinity_ev	-3.362
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	12.192
PM7_Global_Hardness_ev	6.096
PM7_Global_Softness_ev	0.16404199475065617
PM7_Chemical_Potential_ev	-2.734
PM7_Electronigativity_ev	2.734
PM7_Back_Donation_Energy_ev	-1.524
PM7_Electrophilicity_ev	0.6130869422572178
OPENEYE_Name	3,3-dimethylpiperidine
SMILES	C1CC(CNC1)(C)C
Canonical_SMILES	CC1(C)CCCNC1
InChI	1/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3
InChI_3D	1S/C7H15N/c1-7(2)4-3-5-8-6-7/h8H,3-6H2,1-2H3
AuxInfo	1/0/N:6,7,1,2,3,4,5,8/E:(1,2)/rA:23nCCCCCCCNHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s5;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;1.4629,-1.1481,0;0,2.0104,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;0,2.5104,0;
Duplicates	ChEBI194718_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194718_m2_p0.sdf