CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187951 (2529887)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey KZZHPWMVEVZEFG-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

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 2.83

logP 3.1066

PSA 38.33

MR 56.6877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.41002

PM7_Total_Energy_ev -2331.18866

PM7_Electronic_Energy_ev -13835.03007

PM7_Dipole_Debye 2.47877

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 237.23

PM7_COSMO_Volue_cubic_ang 247.86

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.996

PM7_Global_Hardness_ev 4.498

PM7_Global_Softness_ev 0.2223210315695865

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.1245

PM7_Electrophilicity_ev 2.1844696531791907

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

SMILES c1ccc(cc1)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(Nc1ccccc1)OC(C)(C)C

InChI 1/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9s10;s6s7;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-3.4641,4.0104,0;-2.0981,4.3764,0;-3.0981,2.6444,0;-2.5981,3.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,3.5774,0;-3.2141,4.4434,0;-3.8971,4.2604,0;-1.6651,4.1264,0;-2.5311,4.6264,0;-1.8481,4.8094,0;-2.6651,2.3944,0;-3.5311,2.8944,0;-3.3481,2.2114,0;.433,3.2604,0;

Duplicates CHEMBL5187951

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	KZZHPWMVEVZEFG-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
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	2.83
logP	3.1066
PSA	38.33
MR	56.6877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.41002
PM7_Total_Energy_ev	-2331.18866
PM7_Electronic_Energy_ev	-13835.03007
PM7_Dipole_Debye	2.47877
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	237.23
PM7_COSMO_Volue_cubic_ang	247.86
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.996
PM7_Global_Hardness_ev	4.498
PM7_Global_Softness_ev	0.2223210315695865
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.1245
PM7_Electrophilicity_ev	2.1844696531791907
OPENEYE_Name	~{tert}-butyl ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(Nc1ccccc1)OC(C)(C)C
InChI	1/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9s10;s6s7;d7;s7s11;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-3.4641,4.0104,0;-2.0981,4.3764,0;-3.0981,2.6444,0;-2.5981,3.5104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,3.5774,0;-3.2141,4.4434,0;-3.8971,4.2604,0;-1.6651,4.1264,0;-2.5311,4.6264,0;-1.8481,4.8094,0;-2.6651,2.3944,0;-3.5311,2.8944,0;-3.3481,2.2114,0;.433,3.2604,0;
Duplicates	CHEMBL5187951
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187951.sdf