CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190978_s0_p7 (104845)

Formula C₁₀H₂₂N₂O

MW 186.3

InChIKey KSEWRJQNDCCSEU-LFIVIEBNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP -0.2418

PSA 52.31

MR 58.8566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.45919

PM7_Total_Energy_ev -2177.41377

PM7_Electronic_Energy_ev -14876.71518

PM7_Dipole_Debye 14.46725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.072

PM7_LUMO_Energy_ev -7.333

PM7_COSMO_Area_square_ang 228

PM7_COSMO_Volue_cubic_ang 251.99

PM7_Electron_Affinity_ev 7.333

PM7_Ionization_Energy_ev 17.072

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev -12.2025

PM7_Electronigativity_ev 12.2025

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 15.289147371393367

OPENEYE_Name [1-[(1~{S},2~{S})-2-hydroxycyclopentyl]piperidin-1-ium-4-yl]ammonium

SMILES C1CC(C(C1)O)[NH+]2CCC(CC2)[NH3+]

Canonical_SMILES O[C@H]1CCC[C@@H]1[N@@H+]1CC[C@@H](CC1)[NH3+]

InChI 1/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2/p+2/fC10H22N2O/h11-12H/q+2

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/p+2/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:-1.5738,4.908,0;-1.9187,3.9676,0;-.573,4.8728,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;;-.3001,3.9108,0;0,2.0104,0;1.1236,-1.3417,0;1.323,4.565,0;-2.0587,5.0298,0;-1.5037,5.4031,0;-2.1842,3.5439,0;-2.3677,4.1876,0;-.6073,5.3717,0;-.0804,4.9587,0;-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;-1.4746,2.9888,0;-.321,-.3833,0;-.0648,3.4696,0;.7402,-1.6627,0;1.4446,-1.725,0;1.7168,4.2568,0;.3221,2.3928,0;1.5069,-1.0206,0;

Duplicates ChEBI190978_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.sdf

Formula	C₁₀H₂₂N₂O
MW	186.3
InChIKey	KSEWRJQNDCCSEU-LFIVIEBNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	-0.2418
PSA	52.31
MR	58.8566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.45919
PM7_Total_Energy_ev	-2177.41377
PM7_Electronic_Energy_ev	-14876.71518
PM7_Dipole_Debye	14.46725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.072
PM7_LUMO_Energy_ev	-7.333
PM7_COSMO_Area_square_ang	228
PM7_COSMO_Volue_cubic_ang	251.99
PM7_Electron_Affinity_ev	7.333
PM7_Ionization_Energy_ev	17.072
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	-12.2025
PM7_Electronigativity_ev	12.2025
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	15.289147371393367
OPENEYE_Name	[1-[(1~{S},2~{S})-2-hydroxycyclopentyl]piperidin-1-ium-4-yl]ammonium
SMILES	C1CC(C(C1)O)[NH+]2CCC(CC2)[NH3+]
Canonical_SMILES	O[C@H]1CCC[C@@H]1[N@@H+]1CC[C@@H](CC1)[NH3+]
InChI	1/C10H20N2O/c11-8-4-6-12(7-5-8)9-2-1-3-10(9)13/h8-10,13H,1-7,11H2/p+2/fC10H22N2O/h11-12H/q+2
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/p+2/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13/E:(4,5)(6,7)/F:m/E:m/rA:35cCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:-1.5738,4.908,0;-1.9187,3.9676,0;-.573,4.8728,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;;-.3001,3.9108,0;0,2.0104,0;1.1236,-1.3417,0;1.323,4.565,0;-2.0587,5.0298,0;-1.5037,5.4031,0;-2.1842,3.5439,0;-2.3677,4.1876,0;-.6073,5.3717,0;-.0804,4.9587,0;-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;-1.4746,2.9888,0;-.321,-.3833,0;-.0648,3.4696,0;.7402,-1.6627,0;1.4446,-1.725,0;1.7168,4.2568,0;.3221,2.3928,0;1.5069,-1.0206,0;
Duplicates	ChEBI190978_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190978_s0_p7.sdf