CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194915 (2537570)

Formula C₁₁H₂₁NO₂

MW 199.29

InChIKey DNSTUAQHBFISRZ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.2347

PSA 38.33

MR 57.3907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.65842

PM7_Total_Energy_ev -2413.19213

PM7_Electronic_Energy_ev -15614.93389

PM7_Dipole_Debye 2.42249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 1.172

PM7_COSMO_Area_square_ang 251.43

PM7_COSMO_Volue_cubic_ang 268.95

PM7_Electron_Affinity_ev -1.172

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -4.1985

PM7_Electronigativity_ev 4.1985

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 1.641132320081929

OPENEYE_Name ~{tert}-butyl ~{N}-cyclohexylcarbamate

SMILES C(=O)(NC1CCCCC1)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)NC1CCCCC1

InChI 1/C11H21NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H21NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,2,3,4,5,6,7,1,11,12,13,14/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;;s8s9s10;s1s7;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;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;-1.1275,3.3488,0;-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;1.0404,1.9719,0;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;-1.6197,3.261,0;

Duplicates CHEMBL5194915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.sdf

Formula	C₁₁H₂₁NO₂
MW	199.29
InChIKey	DNSTUAQHBFISRZ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.2347
PSA	38.33
MR	57.3907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.65842
PM7_Total_Energy_ev	-2413.19213
PM7_Electronic_Energy_ev	-15614.93389
PM7_Dipole_Debye	2.42249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	1.172
PM7_COSMO_Area_square_ang	251.43
PM7_COSMO_Volue_cubic_ang	268.95
PM7_Electron_Affinity_ev	-1.172
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-4.1985
PM7_Electronigativity_ev	4.1985
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	1.641132320081929
OPENEYE_Name	~{tert}-butyl ~{N}-cyclohexylcarbamate
SMILES	C(=O)(NC1CCCCC1)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)NC1CCCCC1
InChI	1/C11H21NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H21NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h9H,4-8H2,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,2,3,4,5,6,7,1,11,12,13,14/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;;s8s9s10;s1s7;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;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;-1.1275,3.3488,0;-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;1.0404,1.9719,0;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;-1.6197,3.261,0;
Duplicates	CHEMBL5194915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194915.sdf