CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191983 (2534338)

Formula C₂₂H₁₈N₂O₂

MW 342.4

InChIKey HCLLHENMFADLOB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.0574

PSA 55.13

MR 103.211

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.11998

PM7_Total_Energy_ev -3907.32024

PM7_Electronic_Energy_ev -29376.895

PM7_Dipole_Debye 2.90224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 376.98

PM7_COSMO_Volue_cubic_ang 407.34

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.1352551346274264

OPENEYE_Name ~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(p-tolyl)acetamide

SMILES c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)C

Canonical_SMILES O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1ccc(cc1)C

InChI 1/C22H18N2O2/c1-15-9-11-16(12-10-15)13-21(25)23-18-6-4-5-17(14-18)22-24-19-7-2-3-8-20(19)26-22/h2-12,14H,13H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H18N2O2/c1-15-9-11-16(12-10-15)13-21(25)23-18-6-4-5-17(14-18)22-24-19-7-2-3-8-20(19)26-22/h2-12,14H,13H2,1H3,(H,23,25)

AuxInfo 1/1/N:21,1,2,3,4,10,9,11,5,6,7,8,22,12,14,15,13,17,16,18,20,19,24,23,25,26/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s3;s2;;s4d12;s5d6;s7d8;d9;d10s12;d11s16;s13;;s14;s15s20;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;8.3066,-4.7101,0;9.8078,-3.8403,0;7.8027,-3.8403,0;9.3039,-2.9705,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;9.3066,-4.7057,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;9.8079,-5.5709,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;8.0579,-5.1438,0;10.3078,-3.8403,0;7.3027,-3.8425,0;9.5545,-2.5379,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;10.2405,-5.3203,0;9.3753,-5.8216,0;10.0586,-6.0036,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;

Duplicates CHEMBL5191983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.sdf

Formula	C₂₂H₁₈N₂O₂
MW	342.4
InChIKey	HCLLHENMFADLOB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.0574
PSA	55.13
MR	103.211
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.11998
PM7_Total_Energy_ev	-3907.32024
PM7_Electronic_Energy_ev	-29376.895
PM7_Dipole_Debye	2.90224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	376.98
PM7_COSMO_Volue_cubic_ang	407.34
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.1352551346274264
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(p-tolyl)acetamide
SMILES	c1ccc2c(c1)nc(o2)c3cccc(c3)NC(=O)Cc4ccc(cc4)C
Canonical_SMILES	O=C(Nc1cccc(c1)c1nc2c(o1)cccc2)Cc1ccc(cc1)C
InChI	1/C22H18N2O2/c1-15-9-11-16(12-10-15)13-21(25)23-18-6-4-5-17(14-18)22-24-19-7-2-3-8-20(19)26-22/h2-12,14H,13H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H18N2O2/c1-15-9-11-16(12-10-15)13-21(25)23-18-6-4-5-17(14-18)22-24-19-7-2-3-8-20(19)26-22/h2-12,14H,13H2,1H3,(H,23,25)
AuxInfo	1/1/N:21,1,2,3,4,10,9,11,5,6,7,8,22,12,14,15,13,17,16,18,20,19,24,23,25,26/E:(9,10)(11,12)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s3;s2;;s4d12;s5d6;s7d8;d9;d10s12;d11s16;s13;;s14;s15s20;s16d19;s17s20;d20;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:;0,1.0058,0;5.787,1.3721,0;4.787,1.3677,0;8.3066,-4.7101,0;9.8078,-3.8403,0;7.8027,-3.8403,0;9.3039,-2.9705,0;.868,-.4978,0;6.291,.5024,0;.868,1.5138,0;4.7897,-.3674,0;4.2858,.5024,0;9.3066,-4.7057,0;8.2988,-2.9661,0;1.736,-.0012,0;5.7948,-.3718,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,-1.2356,0;9.8079,-5.5709,0;7.7975,-2.1009,0;2.6938,-.3125,0;6.2962,-1.2371,0;7.7948,-.3688,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0358,1.8059,0;4.5364,1.8003,0;8.0579,-5.1438,0;10.3078,-3.8403,0;7.3027,-3.8425,0;9.5545,-2.5379,0;.8677,-.9978,0;6.791,.5046,0;.868,2.0138,0;4.5391,-.8001,0;10.2405,-5.3203,0;9.3753,-5.8216,0;10.0586,-6.0036,0;7.3648,-2.3515,0;8.2301,-1.8502,0;6.0468,-1.6705,0;
Duplicates	CHEMBL5191983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191983.sdf