CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192567_p7 (106122)

Formula C₁₁H₂₃N₂O₂

MW 215.31

InChIKey AKVIZYGPJIWKOS-JTLNHZJZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.4551

PSA 65.97

MR 61.3558

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.44108

PM7_Total_Energy_ev -2619.73077

PM7_Electronic_Energy_ev -18108.15012

PM7_Dipole_Debye 12.8655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.235

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 261.58

PM7_COSMO_Volue_cubic_ang 287.69

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 13.235

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -8.409

PM7_Electronigativity_ev 8.409

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 7.326075528387899

OPENEYE_Name [(1~{R},2~{R})-2-(~{tert}-butoxycarbonylamino)cyclohexyl]ammonium

SMILES C(=O)(NC1CCCCC1[NH3+])OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@@H]1CCCC[C@H]1[NH3+]

InChI 1/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/fC11H23N2O2/h12-13H/q+1

InChI_3D 1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/t8-,9-/m1/s1

AuxInfo 1/1/N:8,9,10,2,3,4,5,6,7,1,11,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;;s8s9s10;s6;s1s7;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s12;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8775,6.3454,0;-.4031,5.7452,0;1.4777,5.0649,0;.5373,5.4051,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;.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;.3221,2.3928,0;1.3476,6.1754,0;.4073,6.5155,0;1.0475,6.8156,0;-.233,6.2154,0;-.5732,5.2751,0;-.8733,5.9153,0;1.3076,4.5947,0;1.6477,5.5351,0;1.9478,4.8948,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;

Duplicates ChEBI192567_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.sdf

Formula	C₁₁H₂₃N₂O₂
MW	215.31
InChIKey	AKVIZYGPJIWKOS-JTLNHZJZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.4551
PSA	65.97
MR	61.3558
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.44108
PM7_Total_Energy_ev	-2619.73077
PM7_Electronic_Energy_ev	-18108.15012
PM7_Dipole_Debye	12.8655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.235
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	261.58
PM7_COSMO_Volue_cubic_ang	287.69
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	13.235
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-8.409
PM7_Electronigativity_ev	8.409
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	7.326075528387899
OPENEYE_Name	[(1~{R},2~{R})-2-(~{tert}-butoxycarbonylamino)cyclohexyl]ammonium
SMILES	C(=O)(NC1CCCCC1[NH3+])OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H]1CCCC[C@H]1[NH3+]
InChI	1/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/fC11H23N2O2/h12-13H/q+1
InChI_3D	1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)/p+1/t8-,9-/m1/s1
AuxInfo	1/1/N:8,9,10,2,3,4,5,6,7,1,11,12,13,14,15/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;;s8s9s10;s6;s1s7;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;s12;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8775,6.3454,0;-.4031,5.7452,0;1.4777,5.0649,0;.5373,5.4051,0;1.4725,3.1448,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.1971,4.4647,0;.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;.3221,2.3928,0;1.3476,6.1754,0;.4073,6.5155,0;1.0475,6.8156,0;-.233,6.2154,0;-.5732,5.2751,0;-.8733,5.9153,0;1.3076,4.5947,0;1.6477,5.5351,0;1.9478,4.8948,0;1.9417,2.9719,0;1.0033,3.3177,0;-1.6197,3.261,0;1.6454,3.614,0;
Duplicates	ChEBI192567_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p7.sdf