CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188148 (2530097)

Formula C₂₂H₁₅ClN₂O₄

MW 406.82

InChIKey OGFNDXQYGPDIDW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.1311

PSA 73.59

MR 109.318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.3056

PM7_Total_Energy_ev -4723.22138

PM7_Electronic_Energy_ev -35385.59116

PM7_Dipole_Debye 0.69314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.288

PM7_COSMO_Area_square_ang 403.47

PM7_COSMO_Volue_cubic_ang 440.38

PM7_Electron_Affinity_ev 1.288

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.4598230136462185

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)Cc2ccc3c(c2)OCO3)c4nc5cc(ccc5o4)Cl

Canonical_SMILES O=C(Cc1ccc2c(c1)OCO2)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl

InChI 1/C22H15ClN2O4/c23-15-5-7-18-17(11-15)25-22(29-18)14-2-1-3-16(10-14)24-21(26)9-13-4-6-19-20(8-13)28-12-27-19/h1-8,10-11H,9,12H2,(H,24,26)/f/h24H

InChI_3D 1S/C22H15ClN2O4/c23-15-5-7-18-17(11-15)25-22(29-18)14-2-1-3-16(10-14)24-21(26)9-13-4-6-19-20(8-13)28-12-27-19/h1-8,10-11H,9,12H2,(H,24,26)

AuxInfo 1/1/N:1,2,4,3,7,6,5,9,22,8,10,21,12,11,18,14,13,15,16,17,20,19,29,24,23,25,27,28,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;s2d8;s3d9;s10;d4s8;s5d13;s6;s9d16;s7d10;s11;;;s12s20;s13d19;s14s20;d20;s15s19;s16s21;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;/rC:5.787,1.3721,0;4.787,1.3677,0;9.3046,-2.966,0;6.291,.5024,0;.868,1.5138,0;9.8126,-3.834,0;0,1.0058,0;4.7897,-.3674,0;7.801,-3.8342,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;9.3048,-4.702,0;8.2977,-4.7021,0;;3.2858,.5023,0;7.2962,-1.2356,0;8.8013,-6.2519,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;9.6159,-5.6598,0;7.9865,-5.66,0;-.8653,-.5013,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5533,-2.5323,0;6.791,.5046,0;.868,2.0138,0;10.3126,-3.8339,0;-.4337,1.2545,0;4.5391,-.8001,0;7.301,-3.834,0;.8677,-.9978,0;9.136,-6.6234,0;8.4668,-6.6235,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5188148

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.sdf

Formula	C₂₂H₁₅ClN₂O₄
MW	406.82
InChIKey	OGFNDXQYGPDIDW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.1311
PSA	73.59
MR	109.318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.3056
PM7_Total_Energy_ev	-4723.22138
PM7_Electronic_Energy_ev	-35385.59116
PM7_Dipole_Debye	0.69314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.288
PM7_COSMO_Area_square_ang	403.47
PM7_COSMO_Volue_cubic_ang	440.38
PM7_Electron_Affinity_ev	1.288
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.4598230136462185
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-~{N}-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)Cc2ccc3c(c2)OCO3)c4nc5cc(ccc5o4)Cl
Canonical_SMILES	O=C(Cc1ccc2c(c1)OCO2)Nc1cccc(c1)c1nc2c(o1)ccc(c2)Cl
InChI	1/C22H15ClN2O4/c23-15-5-7-18-17(11-15)25-22(29-18)14-2-1-3-16(10-14)24-21(26)9-13-4-6-19-20(8-13)28-12-27-19/h1-8,10-11H,9,12H2,(H,24,26)/f/h24H
InChI_3D	1S/C22H15ClN2O4/c23-15-5-7-18-17(11-15)25-22(29-18)14-2-1-3-16(10-14)24-21(26)9-13-4-6-19-20(8-13)28-12-27-19/h1-8,10-11H,9,12H2,(H,24,26)
AuxInfo	1/1/N:1,2,4,3,7,6,5,9,22,8,10,21,12,11,18,14,13,15,16,17,20,19,29,24,23,25,27,28,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;s2d8;s3d9;s10;d4s8;s5d13;s6;s9d16;s7d10;s11;;;s12s20;s13d19;s14s20;d20;s15s19;s16s21;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s24;/rC:5.787,1.3721,0;4.787,1.3677,0;9.3046,-2.966,0;6.291,.5024,0;.868,1.5138,0;9.8126,-3.834,0;0,1.0058,0;4.7897,-.3674,0;7.801,-3.8342,0;.868,-.4978,0;4.2858,.5024,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;9.3048,-4.702,0;8.2977,-4.7021,0;;3.2858,.5023,0;7.2962,-1.2356,0;8.8013,-6.2519,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;9.6159,-5.6598,0;7.9865,-5.66,0;-.8653,-.5013,0;6.0358,1.8059,0;4.5364,1.8003,0;9.5533,-2.5323,0;6.791,.5046,0;.868,2.0138,0;10.3126,-3.8339,0;-.4337,1.2545,0;4.5391,-.8001,0;7.301,-3.834,0;.8677,-.9978,0;9.136,-6.6234,0;8.4668,-6.6235,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5188148
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188148.sdf