CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190831 (2533092)

Formula C₁₆H₁₅ClN₂O₃

MW 318.76

InChIKey DCOBSIIMJFMODM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.3463

PSA 60.25

MR 84.31

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.05491

PM7_Total_Energy_ev -3689.95443

PM7_Electronic_Energy_ev -24683.64617

PM7_Dipole_Debye 4.2945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.626

PM7_COSMO_Area_square_ang 340.57

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 1.626

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.8447995507576773

OPENEYE_Name (~{N}~{E})-2-(4-chloro-2-methyl-phenoxy)-~{N}-(2-methoxyphenyl)imino-acetamide

SMILES c1ccc(c(c1)N=NC(=O)COc2ccc(cc2C)Cl)OC

Canonical_SMILES COc1ccccc1/N=N/C(=O)COc1ccc(cc1C)Cl

InChI 1/C16H15ClN2O3/c1-11-9-12(17)7-8-14(11)22-10-16(20)19-18-13-5-3-4-6-15(13)21-2/h3-9H,10H2,1-2H3

InChI_3D 1S/C16H15ClN2O3/c1-11-9-12(17)7-8-14(11)22-10-16(20)19-18-13-5-3-4-6-15(13)21-2/h3-9H,10H2,1-2H3/b19-18+

AuxInfo 1/0/N:14,15,1,2,3,4,6,5,7,16,8,12,9,10,11,13,22,17,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;;s8;;s13;s9;s13w17;d13;s11s15;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3242,-.505,0;4.3213,-1.5102,0;6.0562,-1.5153,0;6.0592,-.5101,0;.8675,1.5027,0;5.1932,-.0101,0;0,2.0104,0;5.1873,-2.0205,0;3.467,1.995,0;6.926,-.0114,0;-.866,3.5104,0;4.3316,1.4925,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;0,3.0104,0;5.1961,.9899,0;5.1843,-3.0205,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8923,-.2531,0;3.8868,-1.7576,0;6.4893,-1.7653,0;7.1753,-.4448,0;6.6766,.422,0;7.3594,.2379,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.5829,1.9248,0;4.0803,1.0602,0;

Duplicates CHEMBL5190831

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.sdf

Formula	C₁₆H₁₅ClN₂O₃
MW	318.76
InChIKey	DCOBSIIMJFMODM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.3463
PSA	60.25
MR	84.31
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.05491
PM7_Total_Energy_ev	-3689.95443
PM7_Electronic_Energy_ev	-24683.64617
PM7_Dipole_Debye	4.2945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.626
PM7_COSMO_Area_square_ang	340.57
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	1.626
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.8447995507576773
OPENEYE_Name	(~{N}~{E})-2-(4-chloro-2-methyl-phenoxy)-~{N}-(2-methoxyphenyl)imino-acetamide
SMILES	c1ccc(c(c1)N=NC(=O)COc2ccc(cc2C)Cl)OC
Canonical_SMILES	COc1ccccc1/N=N/C(=O)COc1ccc(cc1C)Cl
InChI	1/C16H15ClN2O3/c1-11-9-12(17)7-8-14(11)22-10-16(20)19-18-13-5-3-4-6-15(13)21-2/h3-9H,10H2,1-2H3
InChI_3D	1S/C16H15ClN2O3/c1-11-9-12(17)7-8-14(11)22-10-16(20)19-18-13-5-3-4-6-15(13)21-2/h3-9H,10H2,1-2H3/b19-18+
AuxInfo	1/0/N:14,15,1,2,3,4,6,5,7,16,8,12,9,10,11,13,22,17,18,19,20,21/rA:37nCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d8;d4s9;s6d7;;s8;;s13;s9;s13w17;d13;s11s15;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3242,-.505,0;4.3213,-1.5102,0;6.0562,-1.5153,0;6.0592,-.5101,0;.8675,1.5027,0;5.1932,-.0101,0;0,2.0104,0;5.1873,-2.0205,0;3.467,1.995,0;6.926,-.0114,0;-.866,3.5104,0;4.3316,1.4925,0;1.735,2.0001,0;2.5995,1.4976,0;3.47,2.995,0;0,3.0104,0;5.1961,.9899,0;5.1843,-3.0205,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.8923,-.2531,0;3.8868,-1.7576,0;6.4893,-1.7653,0;7.1753,-.4448,0;6.6766,.422,0;7.3594,.2379,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.5829,1.9248,0;4.0803,1.0602,0;
Duplicates	CHEMBL5190831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190831.sdf