CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190978_s0_p0 (104844)

Formula C₁₀H₂₀N₂O

MW 184.28

InChIKey KSEWRJQNDCCSEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 0.9611

PSA 49.49

MR 56.6362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.85474

PM7_Total_Energy_ev -2166.26064

PM7_Electronic_Energy_ev -14266.94946

PM7_Dipole_Debye 2.6197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev 2.73

PM7_COSMO_Area_square_ang 223.97

PM7_COSMO_Volue_cubic_ang 244.46

PM7_Electron_Affinity_ev -2.73

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 11.391

PM7_Global_Hardness_ev 5.6955

PM7_Global_Softness_ev 0.17557721007813185

PM7_Chemical_Potential_ev -2.9655

PM7_Electronigativity_ev 2.9655

PM7_Back_Donation_Energy_ev -1.423875

PM7_Electrophilicity_ev 0.7720296944956545

OPENEYE_Name (1~{S},2~{S})-2-(4-amino-1-piperidyl)cyclopentanol

SMILES C1CC(C(C1)O)N2CCC(CC2)N

Canonical_SMILES N[C@@H]1CCN(CC1)[C@H]1CCC[C@@H]1O

InChI 1/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2

InChI_3D 1S/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2/t9-,10-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,12,11,13/E:(4,5)(6,7)/rA:33cCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2;s4s5;s3s8;s6s7s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;/rC:.6633,5.2404,0;-.2064,4.7434,0;1.406,4.5687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;;.9949,3.6571,0;0,2.0104,0;1.1236,-1.3417,0;2.6577,3.1117,0;.3709,5.646,0;1.0359,5.5739,0;-.6824,4.5904,0;-.408,5.201,0;1.7012,4.9723,0;1.8381,4.317,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,3.7088,0;-.321,-.3833,0;.8906,3.1681,0;1.6161,-1.2553,0;.9521,-1.8113,0;2.7603,2.6223,0;

Duplicates ChEBI190978_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.sdf

Formula	C₁₀H₂₀N₂O
MW	184.28
InChIKey	KSEWRJQNDCCSEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	0.9611
PSA	49.49
MR	56.6362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.85474
PM7_Total_Energy_ev	-2166.26064
PM7_Electronic_Energy_ev	-14266.94946
PM7_Dipole_Debye	2.6197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	2.73
PM7_COSMO_Area_square_ang	223.97
PM7_COSMO_Volue_cubic_ang	244.46
PM7_Electron_Affinity_ev	-2.73
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	11.391
PM7_Global_Hardness_ev	5.6955
PM7_Global_Softness_ev	0.17557721007813185
PM7_Chemical_Potential_ev	-2.9655
PM7_Electronigativity_ev	2.9655
PM7_Back_Donation_Energy_ev	-1.423875
PM7_Electrophilicity_ev	0.7720296944956545
OPENEYE_Name	(1~{S},2~{S})-2-(4-amino-1-piperidyl)cyclopentanol
SMILES	C1CC(C(C1)O)N2CCC(CC2)N
Canonical_SMILES	N[C@@H]1CCN(CC1)[C@H]1CCC[C@@H]1O
InChI	1/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2
InChI_3D	1S/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2/t9-,10-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,12,11,13/E:(4,5)(6,7)/rA:33cCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;s2;s4s5;s3s8;s6s7s8;s9;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s13;/rC:.6633,5.2404,0;-.2064,4.7434,0;1.406,4.5687,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,3.7604,0;;.9949,3.6571,0;0,2.0104,0;1.1236,-1.3417,0;2.6577,3.1117,0;.3709,5.646,0;1.0359,5.5739,0;-.6824,4.5904,0;-.408,5.201,0;1.7012,4.9723,0;1.8381,4.317,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,3.7088,0;-.321,-.3833,0;.8906,3.1681,0;1.6161,-1.2553,0;.9521,-1.8113,0;2.7603,2.6223,0;
Duplicates	ChEBI190978_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p0.sdf