CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7088 (3240)

Formula C₂₂H₁₈N₂O₄

MW 374.4

InChIKey HPLQXQMAOFYMSV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5993

PSA 84.59

MR 106.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.77427

PM7_Total_Energy_ev -4496.95489

PM7_Electronic_Energy_ev -32978.8358

PM7_Dipole_Debye 4.25347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 425.37

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.144453112890726

OPENEYE_Name ~{N}-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-phenyl]-2-(4-methylphenoxy)acetamide

SMILES c1ccc2c(c1)nc(o2)c3cc(ccc3O)NC(=O)COc4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(c(c1)c1nc2c(o1)cccc2)O)COc1ccc(cc1)C

InChI 1/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)

AuxInfo 1/1/N:21,1,2,5,7,3,4,6,8,9,10,11,22,13,15,17,12,14,18,16,20,19,24,23,27,25,28,26/E:(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s11;s3d4;d5;s6d11;d7s14;s8d9;s10d12;s12;;s13;s20;s14d19;s15s20;d20;s16s19;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s27;/rC:;0,1.0058,0;6.265,5.7165,0;7.765,6.5885,0;.868,-.4978,0;6.2909,.5114,0;.868,1.5138,0;6.7702,4.8475,0;8.2702,5.7195,0;5.791,-.3606,0;4.7858,1.3744,0;4.2858,.5024,0;6.7649,6.5826,0;1.736,-.0012,0;5.7858,1.3745,0;1.736,1.0058,0;7.7754,4.8446,0;4.7859,-.3696,0;3.2858,.5023,0;7.2832,2.245,0;6.2623,7.4471,0;7.7806,3.1126,0;2.6938,-.3125,0;6.2832,2.242,0;7.7858,1.3805,0;2.6938,1.3169,0;4.2885,-1.2371,0;8.278,3.9801,0;-.4327,-.2506,0;-.4337,1.2545,0;5.765,5.7157,0;8.013,7.0227,0;.8677,-.9978,0;6.7909,.5136,0;.868,2.0138,0;6.5203,4.4145,0;8.7702,5.7225,0;6.0435,-.7921,0;4.5351,1.807,0;6.6946,7.6984,0;5.8301,7.1958,0;6.011,7.8794,0;8.2144,2.8639,0;7.3468,3.3613,0;6.0319,2.6743,0;4.5398,-1.6694,0;

Duplicates ChEBI7088

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.sdf

Formula	C₂₂H₁₈N₂O₄
MW	374.4
InChIKey	HPLQXQMAOFYMSV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5993
PSA	84.59
MR	106.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.77427
PM7_Total_Energy_ev	-4496.95489
PM7_Electronic_Energy_ev	-32978.8358
PM7_Dipole_Debye	4.25347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	425.37
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.144453112890726
OPENEYE_Name	~{N}-[3-(1,3-benzoxazol-2-yl)-4-hydroxy-phenyl]-2-(4-methylphenoxy)acetamide
SMILES	c1ccc2c(c1)nc(o2)c3cc(ccc3O)NC(=O)COc4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(c(c1)c1nc2c(o1)cccc2)O)COc1ccc(cc1)C
InChI	1/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26)
AuxInfo	1/1/N:21,1,2,5,7,3,4,6,8,9,10,11,22,13,15,17,12,14,18,16,20,19,24,23,27,25,28,26/E:(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s11;s3d4;d5;s6d11;d7s14;s8d9;s10d12;s12;;s13;s20;s14d19;s15s20;d20;s16s19;s18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s24;s27;/rC:;0,1.0058,0;6.265,5.7165,0;7.765,6.5885,0;.868,-.4978,0;6.2909,.5114,0;.868,1.5138,0;6.7702,4.8475,0;8.2702,5.7195,0;5.791,-.3606,0;4.7858,1.3744,0;4.2858,.5024,0;6.7649,6.5826,0;1.736,-.0012,0;5.7858,1.3745,0;1.736,1.0058,0;7.7754,4.8446,0;4.7859,-.3696,0;3.2858,.5023,0;7.2832,2.245,0;6.2623,7.4471,0;7.7806,3.1126,0;2.6938,-.3125,0;6.2832,2.242,0;7.7858,1.3805,0;2.6938,1.3169,0;4.2885,-1.2371,0;8.278,3.9801,0;-.4327,-.2506,0;-.4337,1.2545,0;5.765,5.7157,0;8.013,7.0227,0;.8677,-.9978,0;6.7909,.5136,0;.868,2.0138,0;6.5203,4.4145,0;8.7702,5.7225,0;6.0435,-.7921,0;4.5351,1.807,0;6.6946,7.6984,0;5.8301,7.1958,0;6.011,7.8794,0;8.2144,2.8639,0;7.3468,3.3613,0;6.0319,2.6743,0;4.5398,-1.6694,0;
Duplicates	ChEBI7088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7088.sdf