CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194597 (2537217)

Formula C₂₁H₁₅Cl₂N₃O₃

MW 428.27

InChIKey OMNWSABIUCCXNY-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.9206

PSA 77.25

MR 112.773

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.97999

PM7_Total_Energy_ev -4758.21994

PM7_Electronic_Energy_ev -35408.98576

PM7_Dipole_Debye 10.17342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 419.19

PM7_COSMO_Volue_cubic_ang 452.98

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.664852752880922

OPENEYE_Name 3-chloro-~{N}-(4-chloro-3-oxazolo[4,5-b]pyridin-2-yl-phenyl)-4-ethoxy-benzamide

SMILES c1cc2c(nc1)nc(o2)c3cc(ccc3Cl)NC(=O)c4ccc(c(c4)Cl)OCC

Canonical_SMILES CCOc1ccc(cc1Cl)C(=O)Nc1ccc(c(c1)c1oc2c(n1)nccc2)Cl

InChI 1/C21H15Cl2N3O3/c1-2-28-17-8-5-12(10-16(17)23)20(27)25-13-6-7-15(22)14(11-13)21-26-19-18(29-21)4-3-9-24-19/h3-11H,2H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H15Cl2N3O3/c1-2-28-17-8-5-12(10-16(17)23)20(27)25-13-6-7-15(22)14(11-13)21-26-19-18(29-21)4-3-9-24-19/h3-11H,2H2,1H3,(H,25,27)

AuxInfo 1/1/N:20,21,1,4,2,3,6,5,9,8,7,11,12,10,15,16,14,13,17,19,18,28,29,22,24,23,25,27,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s7;s2d8;s3d7;s4;s5;s6d10;s8d14;d13;s10;s11;;s20;d9s17;s17d18;s12s19;d19;s13s18;s14s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s24;/rC:0,1.0058,0;5.7771,-3.8345,0;6.2909,.4935,0;.868,1.5138,0;6.2709,-4.7041,0;5.7909,1.3655,0;4.7859,-.3696,0;7.2836,-2.9735,0;;4.2858,.5024,0;6.2784,-2.9691,0;5.7859,-.3696,0;1.736,1.0058,0;7.276,-4.7085,0;4.7858,1.3743,0;7.7875,-3.8432,0;1.736,-.0012,0;3.2858,.5023,0;5.7809,-2.1017,0;6.7571,-7.3028,0;7.2634,-6.4405,0;.868,-.4978,0;2.6938,-.3125,0;6.2834,-1.2371,0;4.7809,-2.0988,0;2.6938,1.3169,0;7.7697,-5.5781,0;4.2883,2.2418,0;8.7875,-3.8475,0;-.4337,1.2545,0;5.2771,-3.8323,0;6.7909,.4914,0;.868,2.0138,0;6.0183,-5.1357,0;6.0434,1.7971,0;4.5353,-.8023,0;7.5342,-2.5408,0;-.4327,-.2506,0;6.3259,-7.0497,0;7.1883,-7.556,0;6.504,-7.734,0;7.6946,-6.6936,0;6.8322,-6.1873,0;6.7834,-1.2385,0;

Duplicates CHEMBL5194597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.sdf

Formula	C₂₁H₁₅Cl₂N₃O₃
MW	428.27
InChIKey	OMNWSABIUCCXNY-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.9206
PSA	77.25
MR	112.773
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.97999
PM7_Total_Energy_ev	-4758.21994
PM7_Electronic_Energy_ev	-35408.98576
PM7_Dipole_Debye	10.17342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	419.19
PM7_COSMO_Volue_cubic_ang	452.98
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.664852752880922
OPENEYE_Name	3-chloro-~{N}-(4-chloro-3-oxazolo[4,5-b]pyridin-2-yl-phenyl)-4-ethoxy-benzamide
SMILES	c1cc2c(nc1)nc(o2)c3cc(ccc3Cl)NC(=O)c4ccc(c(c4)Cl)OCC
Canonical_SMILES	CCOc1ccc(cc1Cl)C(=O)Nc1ccc(c(c1)c1oc2c(n1)nccc2)Cl
InChI	1/C21H15Cl2N3O3/c1-2-28-17-8-5-12(10-16(17)23)20(27)25-13-6-7-15(22)14(11-13)21-26-19-18(29-21)4-3-9-24-19/h3-11H,2H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H15Cl2N3O3/c1-2-28-17-8-5-12(10-16(17)23)20(27)25-13-6-7-15(22)14(11-13)21-26-19-18(29-21)4-3-9-24-19/h3-11H,2H2,1H3,(H,25,27)
AuxInfo	1/1/N:20,21,1,4,2,3,6,5,9,8,7,11,12,10,15,16,14,13,17,19,18,28,29,22,24,23,25,27,26/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;s1;s7;s2d8;s3d7;s4;s5;s6d10;s8d14;d13;s10;s11;;s20;d9s17;s17d18;s12s19;d19;s13s18;s14s21;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s24;/rC:0,1.0058,0;5.7771,-3.8345,0;6.2909,.4935,0;.868,1.5138,0;6.2709,-4.7041,0;5.7909,1.3655,0;4.7859,-.3696,0;7.2836,-2.9735,0;;4.2858,.5024,0;6.2784,-2.9691,0;5.7859,-.3696,0;1.736,1.0058,0;7.276,-4.7085,0;4.7858,1.3743,0;7.7875,-3.8432,0;1.736,-.0012,0;3.2858,.5023,0;5.7809,-2.1017,0;6.7571,-7.3028,0;7.2634,-6.4405,0;.868,-.4978,0;2.6938,-.3125,0;6.2834,-1.2371,0;4.7809,-2.0988,0;2.6938,1.3169,0;7.7697,-5.5781,0;4.2883,2.2418,0;8.7875,-3.8475,0;-.4337,1.2545,0;5.2771,-3.8323,0;6.7909,.4914,0;.868,2.0138,0;6.0183,-5.1357,0;6.0434,1.7971,0;4.5353,-.8023,0;7.5342,-2.5408,0;-.4327,-.2506,0;6.3259,-7.0497,0;7.1883,-7.556,0;6.504,-7.734,0;7.6946,-6.6936,0;6.8322,-6.1873,0;6.7834,-1.2385,0;
Duplicates	CHEMBL5194597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194597.sdf