CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192567_p0 (106121)

Formula C₁₁H₂₂N₂O₂

MW 214.31

InChIKey AKVIZYGPJIWKOS-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.8722

PSA 64.35

MR 60.0981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.16157

PM7_Total_Energy_ev -2612.68985

PM7_Electronic_Energy_ev -17704.10604

PM7_Dipole_Debye 2.28643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 1.034

PM7_COSMO_Area_square_ang 260.16

PM7_COSMO_Volue_cubic_ang 285.15

PM7_Electron_Affinity_ev -1.034

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 10.531

PM7_Global_Hardness_ev 5.2655

PM7_Global_Softness_ev 0.18991548760801444

PM7_Chemical_Potential_ev -4.2315

PM7_Electronigativity_ev 4.2315

PM7_Back_Donation_Energy_ev -1.316375

PM7_Electrophilicity_ev 1.7002746415345171

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{R},2~{R})-2-aminocyclohexyl]carbamate

SMILES C(=O)(NC1CCCCC1N)OC(C)(C)C

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

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)/f/h13H

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)/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:37cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.1526,3.5291,0;1.9652,3.2297,0;-1.6197,3.261,0;

Duplicates ChEBI192567_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.sdf

Formula	C₁₁H₂₂N₂O₂
MW	214.31
InChIKey	AKVIZYGPJIWKOS-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.8722
PSA	64.35
MR	60.0981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.16157
PM7_Total_Energy_ev	-2612.68985
PM7_Electronic_Energy_ev	-17704.10604
PM7_Dipole_Debye	2.28643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	1.034
PM7_COSMO_Area_square_ang	260.16
PM7_COSMO_Volue_cubic_ang	285.15
PM7_Electron_Affinity_ev	-1.034
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	10.531
PM7_Global_Hardness_ev	5.2655
PM7_Global_Softness_ev	0.18991548760801444
PM7_Chemical_Potential_ev	-4.2315
PM7_Electronigativity_ev	4.2315
PM7_Back_Donation_Energy_ev	-1.316375
PM7_Electrophilicity_ev	1.7002746415345171
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{R},2~{R})-2-aminocyclohexyl]carbamate
SMILES	C(=O)(NC1CCCCC1N)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@@H]1CCCC[C@H]1N
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)/f/h13H
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)/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:37cCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.1526,3.5291,0;1.9652,3.2297,0;-1.6197,3.261,0;
Duplicates	ChEBI192567_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192567_p0.sdf