CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193895 (2536448)

Formula C₁₇H₁₅ClN₂O₂

MW 314.77

InChIKey MDPDRPXTERHDSE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.3626

PSA 41.57

MR 89.4597

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.30175

PM7_Total_Energy_ev -3518.36256

PM7_Electronic_Energy_ev -24441.08542

PM7_Dipole_Debye 3.17991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 332.81

PM7_COSMO_Volue_cubic_ang 373.16

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.2355

PM7_Electronigativity_ev 4.2355

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.3858837943875515

OPENEYE_Name methyl ~{N}-[4-(2-chloro-~{N}-prop-2-ynyl-anilino)phenyl]carbamate

SMILES C#CCN(c1ccc(cc1)NC(=O)OC)c2ccccc2Cl

Canonical_SMILES C#CCN(c1ccccc1Cl)c1ccc(cc1)NC(=O)OC

InChI 1/C17H15ClN2O2/c1-3-12-20(16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)19-17(21)22-2/h1,4-11H,12H2,2H3,(H,19,21)/f/h19H

InChI_3D 1S/C17H15ClN2O2/c1-3-12-20(16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)19-17(21)22-2/h1,4-11H,12H2,2H3,(H,19,21)

AuxInfo 1/1/N:1,16,2,4,3,10,5,6,7,8,9,17,11,12,14,13,15,22,18,19,20,21/E:(8,9)(10,11)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;s4;s6d7;s8d9;d5;d10s13;;;s2;s11s15;s12s13s17;d15;s15s16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;/rC:1.7438,5.0001,0;1.7409,4.0001,0;;-.8675,.4975,0;.8675,.4975,0;3.4716,-.0127,0;4.3435,1.4873,0;2.6025,.4925,0;3.4744,1.9924,0;-.8675,1.5027,0;4.3376,.4873,0;2.5995,1.4976,0;.8675,1.5027,0;0,2.0104,0;6.0697,.4821,0;7.8017,.477,0;1.7379,3.0001,0;5.2022,-.0153,0;1.735,2.0001,0;6.0726,1.4821,0;6.9342,-.0204,0;0,3.0104,0;1.7453,5.5001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4708,-.5127,0;4.7776,1.7354,0;2.1695,.2425,0;3.4774,2.4924,0;-1.3012,1.7514,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2007,-.5153,0;

Duplicates CHEMBL5193895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.sdf

Formula	C₁₇H₁₅ClN₂O₂
MW	314.77
InChIKey	MDPDRPXTERHDSE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.3626
PSA	41.57
MR	89.4597
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.30175
PM7_Total_Energy_ev	-3518.36256
PM7_Electronic_Energy_ev	-24441.08542
PM7_Dipole_Debye	3.17991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	332.81
PM7_COSMO_Volue_cubic_ang	373.16
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.2355
PM7_Electronigativity_ev	4.2355
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.3858837943875515
OPENEYE_Name	methyl ~{N}-[4-(2-chloro-~{N}-prop-2-ynyl-anilino)phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1)NC(=O)OC)c2ccccc2Cl
Canonical_SMILES	C#CCN(c1ccccc1Cl)c1ccc(cc1)NC(=O)OC
InChI	1/C17H15ClN2O2/c1-3-12-20(16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)19-17(21)22-2/h1,4-11H,12H2,2H3,(H,19,21)/f/h19H
InChI_3D	1S/C17H15ClN2O2/c1-3-12-20(16-7-5-4-6-15(16)18)14-10-8-13(9-11-14)19-17(21)22-2/h1,4-11H,12H2,2H3,(H,19,21)
AuxInfo	1/1/N:1,16,2,4,3,10,5,6,7,8,9,17,11,12,14,13,15,22,18,19,20,21/E:(8,9)(10,11)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;d6;s7;s4;s6d7;s8d9;d5;d10s13;;;s2;s11s15;s12s13s17;d15;s15s16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s18;/rC:1.7438,5.0001,0;1.7409,4.0001,0;;-.8675,.4975,0;.8675,.4975,0;3.4716,-.0127,0;4.3435,1.4873,0;2.6025,.4925,0;3.4744,1.9924,0;-.8675,1.5027,0;4.3376,.4873,0;2.5995,1.4976,0;.8675,1.5027,0;0,2.0104,0;6.0697,.4821,0;7.8017,.477,0;1.7379,3.0001,0;5.2022,-.0153,0;1.735,2.0001,0;6.0726,1.4821,0;6.9342,-.0204,0;0,3.0104,0;1.7453,5.5001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.4708,-.5127,0;4.7776,1.7354,0;2.1695,.2425,0;3.4774,2.4924,0;-1.3012,1.7514,0;8.0504,.0433,0;7.553,.9108,0;8.2355,.7258,0;2.2379,2.9987,0;1.2379,3.0016,0;5.2007,-.5153,0;
Duplicates	CHEMBL5193895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193895.sdf