CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102543 (2686)

Formula C₁₆H₂₂N₂O₃

MW 290.36

InChIKey PBAJOLIZPIQEPG-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.1435

PSA 67.43

MR 80.0344

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.10865

PM7_Total_Energy_ev -3521.64322

PM7_Electronic_Energy_ev -25358.06614

PM7_Dipole_Debye 3.25525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 330.47

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 9.185

PM7_Global_Hardness_ev 4.5925

PM7_Global_Softness_ev 0.21774632553075668

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.148125

PM7_Electrophilicity_ev 2.610311622210125

OPENEYE_Name benzyl ~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NCC(=O)NC2CCCCC2

Canonical_SMILES O=C(OCc1ccccc1)NCC(=O)NC1CCCCC1

InChI 1/C16H22N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C16H22N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,20)(H,18,19)

AuxInfo 1/1/N:1,9,2,3,10,11,4,5,12,13,16,15,6,14,7,8,18,17,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s12s13;s6;s7;s7s14;s8s16;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;-6.9588,6.5324,0;-6.3167,5.7657,0;-6.6214,7.4738,0;-5.3271,5.9422,0;-5.6318,7.6503,0;-4.9796,6.8854,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3926,6.7811,0;-7.2798,6.1491,0;-6.7497,5.5157,0;-6.1452,5.2961,0;-6.6228,7.9738,0;-7.1141,7.5587,0;-5.3271,5.4422,0;-4.8349,5.8544,0;-5.2003,7.9028,0;-5.8046,8.1194,0;-4.6598,7.2697,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-3.4641,5.5104,0;-.433,5.7604,0;

Duplicates CHEMBL102543

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.sdf

Formula	C₁₆H₂₂N₂O₃
MW	290.36
InChIKey	PBAJOLIZPIQEPG-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.1435
PSA	67.43
MR	80.0344
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.10865
PM7_Total_Energy_ev	-3521.64322
PM7_Electronic_Energy_ev	-25358.06614
PM7_Dipole_Debye	3.25525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	330.47
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	9.185
PM7_Global_Hardness_ev	4.5925
PM7_Global_Softness_ev	0.21774632553075668
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.148125
PM7_Electrophilicity_ev	2.610311622210125
OPENEYE_Name	benzyl ~{N}-[2-(cyclohexylamino)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)NC2CCCCC2
Canonical_SMILES	O=C(OCc1ccccc1)NCC(=O)NC1CCCCC1
InChI	1/C16H22N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C16H22N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,17,20)(H,18,19)
AuxInfo	1/1/N:1,9,2,3,10,11,4,5,12,13,16,15,6,14,7,8,18,17,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s12s13;s6;s7;s7s14;s8s16;d7;d8;s8s15;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,6.5104,0;-.866,4.5104,0;-6.9588,6.5324,0;-6.3167,5.7657,0;-6.6214,7.4738,0;-5.3271,5.9422,0;-5.6318,7.6503,0;-4.9796,6.8854,0;0,3.0104,0;-1.7321,6.0104,0;-3.4641,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;-1.7321,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3926,6.7811,0;-7.2798,6.1491,0;-6.7497,5.5157,0;-6.1452,5.2961,0;-6.6228,7.9738,0;-7.1141,7.5587,0;-5.3271,5.4422,0;-4.8349,5.8544,0;-5.2003,7.9028,0;-5.8046,8.1194,0;-4.6598,7.2697,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-3.4641,5.5104,0;-.433,5.7604,0;
Duplicates	CHEMBL102543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102543.sdf