CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191698_t1 (2534029)

Formula C₂₂H₁₈ClN₃O₂

MW 391.86

InChIKey YNHMGGSAXAKEFS-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

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 4.96

logP 5.2822

PSA 67.01

MR 111.831

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.74401

PM7_Total_Energy_ev -4360.15714

PM7_Electronic_Energy_ev -31685.29626

PM7_Dipole_Debye 2.73016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.716

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 414.04

PM7_COSMO_Volue_cubic_ang 447.68

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.716

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.789466958698373

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-[4-(6-methyl-1~{H}-benzimidazol-2-yl)phenoxy]acetamide

SMILES c1cc(ccc1c2[nH]c3cc(ccc3n2)C)OCC(=O)Nc4ccc(cc4)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C

InChI 1/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)/f/h24,26H

InChI_3D 1S/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)

AuxInfo 1/1/N:21,3,1,2,9,10,5,6,7,8,4,11,22,13,12,18,16,17,15,14,20,19,28,25,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5;s6;;s1d2;s3d11;s11;s4d14;s5d6;s7d8;s9d10;s12;;s13;s20;s14s19;s15d19;s16s20;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s25;/rC:4.7832,1.3698,0;4.7834,-.3652,0;;.868,-.4979,0;7.7934,4.8312,0;9.296,3.9638,0;5.7884,1.3698,0;5.7886,-.3652,0;8.296,5.7017,0;9.7986,4.8343,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;9.3011,5.7077,0;3.2858,.5022,0;8.2961,2.2345,0;-.8675,1.5033,0;7.7961,1.3685,0;2.6938,1.3168,0;2.6938,-.3126,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;9.801,6.5738,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4327,-.2506,0;.8677,-.9979,0;7.2934,4.8304,0;9.5454,3.5304,0;6.0371,1.8036,0;6.0373,-.7989,0;8.0447,6.134,0;10.2986,4.8329,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;

Duplicates CHEMBL5191698_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.sdf

Formula	C₂₂H₁₈ClN₃O₂
MW	391.86
InChIKey	YNHMGGSAXAKEFS-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
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	4.96
logP	5.2822
PSA	67.01
MR	111.831
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.74401
PM7_Total_Energy_ev	-4360.15714
PM7_Electronic_Energy_ev	-31685.29626
PM7_Dipole_Debye	2.73016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.716
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	414.04
PM7_COSMO_Volue_cubic_ang	447.68
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.716
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.789466958698373
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-[4-(6-methyl-1~{H}-benzimidazol-2-yl)phenoxy]acetamide
SMILES	c1cc(ccc1c2[nH]c3cc(ccc3n2)C)OCC(=O)Nc4ccc(cc4)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)COc1ccc(cc1)c1nc2c([nH]1)cc(cc2)C
InChI	1/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)/f/h24,26H
InChI_3D	1S/C22H18ClN3O2/c1-14-2-11-19-20(12-14)26-22(25-19)15-3-9-18(10-4-15)28-13-21(27)24-17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,24,27)(H,25,26)
AuxInfo	1/1/N:21,3,1,2,9,10,5,6,7,8,4,11,22,13,12,18,16,17,15,14,20,19,28,25,24,23,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5;s6;;s1d2;s3d11;s11;s4d14;s5d6;s7d8;s9d10;s12;;s13;s20;s14s19;s15d19;s16s20;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s23;s25;/rC:4.7832,1.3698,0;4.7834,-.3652,0;;.868,-.4979,0;7.7934,4.8312,0;9.296,3.9638,0;5.7884,1.3698,0;5.7886,-.3652,0;8.296,5.7017,0;9.7986,4.8343,0;.868,1.5137,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;8.296,3.9666,0;6.2962,.5024,0;9.3011,5.7077,0;3.2858,.5022,0;8.2961,2.2345,0;-.8675,1.5033,0;7.7961,1.3685,0;2.6938,1.3168,0;2.6938,-.3126,0;7.796,3.1005,0;9.2961,2.2346,0;7.2962,.5024,0;9.801,6.5738,0;4.5326,1.8024,0;4.5327,-.7979,0;-.4327,-.2506,0;.8677,-.9979,0;7.2934,4.8304,0;9.5454,3.5304,0;6.0371,1.8036,0;6.0373,-.7989,0;8.0447,6.134,0;10.2986,4.8329,0;.868,2.0137,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;8.2292,1.1185,0;7.3631,1.6185,0;2.8483,1.7923,0;7.296,3.1005,0;
Duplicates	CHEMBL5191698_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191698_t1.sdf