CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100905 (955)

Formula C₁₆H₁₆N₂O₃

MW 284.31

InChIKey OPAVWMDKVMBVRI-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

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 2.32

logP 3.0154

PSA 67.43

MR 79.3314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.39653

PM7_Total_Energy_ev -3439.6143

PM7_Electronic_Energy_ev -23069.90371

PM7_Dipole_Debye 4.04821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.415

PM7_COSMO_Area_square_ang 319.61

PM7_COSMO_Volue_cubic_ang 339.64

PM7_Electron_Affinity_ev 0.415

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.5330274135876043

OPENEYE_Name benzyl ~{N}-(2-anilino-2-oxo-ethyl)carbamate

SMILES c1ccc(cc1)COC(=O)NCC(=O)Nc2ccccc2

Canonical_SMILES O=C(NCC(=O)Nc1ccccc1)OCc1ccccc1

InChI 1/C16H16N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,20)(H,18,19)/f/h17-18H

InChI_3D 1S/C16H16N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,20)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,16,15,11,12,13,14,18,17,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s13;s12s13;s14s16;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;/rC:;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,7.5155,0;-5.2036,6.013,0;0,2.0104,0;-4.3301,6.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;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;-6.5042,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,7.7668,0;-5.205,5.513,0;-.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 CHEMBL100905

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.sdf

Formula	C₁₆H₁₆N₂O₃
MW	284.31
InChIKey	OPAVWMDKVMBVRI-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
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	2.32
logP	3.0154
PSA	67.43
MR	79.3314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.39653
PM7_Total_Energy_ev	-3439.6143
PM7_Electronic_Energy_ev	-23069.90371
PM7_Dipole_Debye	4.04821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.415
PM7_COSMO_Area_square_ang	319.61
PM7_COSMO_Volue_cubic_ang	339.64
PM7_Electron_Affinity_ev	0.415
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.5330274135876043
OPENEYE_Name	benzyl ~{N}-(2-anilino-2-oxo-ethyl)carbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)Nc2ccccc2
Canonical_SMILES	O=C(NCC(=O)Nc1ccccc1)OCc1ccccc1
InChI	1/C16H16N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,20)(H,18,19)/f/h17-18H
InChI_3D	1S/C16H16N2O3/c19-15(18-14-9-5-2-6-10-14)11-17-16(20)21-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,20)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,16,15,11,12,13,14,18,17,19,20,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;s13;s12s13;s14s16;d13;d14;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s18;/rC:;-6.0712,7.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,8.0181,0;-6.0741,6.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,7.5155,0;-5.2036,6.013,0;0,2.0104,0;-4.3301,6.5104,0;-2.5981,6.5104,0;-.866,4.5104,0;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;-6.5042,7.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,8.5181,0;-6.5075,6.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,7.7668,0;-5.205,5.513,0;-.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	CHEMBL100905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100905.sdf