CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189962 (2532110)

Formula C₂₂H₁₅FN₂O₂

MW 358.37

InChIKey NZUBKMZRXDFNDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 4.9302

PSA 50.93

MR 103.474

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.68714

PM7_Total_Energy_ev -4331.96881

PM7_Electronic_Energy_ev -31636.73242

PM7_Dipole_Debye 5.77643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 361.78

PM7_COSMO_Volue_cubic_ang 405.77

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.596

PM7_Electronigativity_ev 4.596

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.611027935723115

OPENEYE_Name 3-[(4-fluorophenyl)methyl]-6-(1~{H}-indol-5-yl)-1,3-benzoxazol-2-one

SMILES c1cc2c(cc[nH]2)cc1c3ccc4c(c3)oc(=O)n4Cc5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2c(c1)cc[nH]2

InChI 1/C22H15FN2O2/c23-18-5-1-14(2-6-18)13-25-20-8-4-16(12-21(20)27-22(25)26)15-3-7-19-17(11-15)9-10-24-19/h1-12,24H,13H2

InChI_3D 1S/C22H15FN2O2/c23-18-5-1-14(2-6-18)13-25-20-8-4-16(12-21(20)27-22(25)26)15-3-7-19-17(11-15)9-10-24-19/h1-12,24H,13H2

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,9,12,10,11,22,16,14,15,13,20,17,18,19,21,27,23,24,25,26/E:(1,2)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;d9;s9s10;s1d10;s2d11s14;s3d4;s5d13;s6;s11d18;s7d8;;s16;s12s17;s18s21s22;d21;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;/rC:0,1.0058,0;-1.7356,.003,0;-5.9802,-2.4964,0;-5.6168,-.7999,0;.868,1.5138,0;-2.6015,-.4985,0;-6.9631,-2.2859,0;-6.5997,-.5894,0;2.6938,-.3125,0;.868,-.4978,0;-.8609,-1.507,0;3.2858,.5023,0;1.736,-.0012,0;;-.8653,-.5013,0;-5.312,-1.7524,0;1.736,1.0058,0;-2.6069,-1.4985,0;-1.7356,-2.0034,0;-7.2779,-1.3313,0;-2.9482,-3.092,0;-4.3342,-1.9618,0;2.6938,1.3169,0;-3.3564,-2.1712,0;-3.4494,-3.9573,0;-1.9465,-2.9881,0;-8.2557,-1.1219,0;-.4337,1.2545,0;-1.7356,.503,0;-5.8257,-2.972,0;-5.2812,-.4294,0;.868,2.0138,0;-3.034,-.2477,0;-7.2972,-2.658,0;-6.7521,-.1132,0;2.8483,-.788,0;.8677,-.9978,0;-.4282,-1.7576,0;3.7858,.5023,0;-4.2295,-1.4729,0;-4.4389,-2.4507,0;2.8483,1.7924,0;

Duplicates CHEMBL5189962

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.sdf

Formula	C₂₂H₁₅FN₂O₂
MW	358.37
InChIKey	NZUBKMZRXDFNDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	4.9302
PSA	50.93
MR	103.474
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.68714
PM7_Total_Energy_ev	-4331.96881
PM7_Electronic_Energy_ev	-31636.73242
PM7_Dipole_Debye	5.77643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	361.78
PM7_COSMO_Volue_cubic_ang	405.77
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.596
PM7_Electronigativity_ev	4.596
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.611027935723115
OPENEYE_Name	3-[(4-fluorophenyl)methyl]-6-(1~{H}-indol-5-yl)-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc[nH]2)cc1c3ccc4c(c3)oc(=O)n4Cc5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2c(c1)cc[nH]2
InChI	1/C22H15FN2O2/c23-18-5-1-14(2-6-18)13-25-20-8-4-16(12-21(20)27-22(25)26)15-3-7-19-17(11-15)9-10-24-19/h1-12,24H,13H2
InChI_3D	1S/C22H15FN2O2/c23-18-5-1-14(2-6-18)13-25-20-8-4-16(12-21(20)27-22(25)26)15-3-7-19-17(11-15)9-10-24-19/h1-12,24H,13H2
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,9,12,10,11,22,16,14,15,13,20,17,18,19,21,27,23,24,25,26/E:(1,2)(5,6)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;;d9;s9s10;s1d10;s2d11s14;s3d4;s5d13;s6;s11d18;s7d8;;s16;s12s17;s18s21s22;d21;s19s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;/rC:0,1.0058,0;-1.7356,.003,0;-5.9802,-2.4964,0;-5.6168,-.7999,0;.868,1.5138,0;-2.6015,-.4985,0;-6.9631,-2.2859,0;-6.5997,-.5894,0;2.6938,-.3125,0;.868,-.4978,0;-.8609,-1.507,0;3.2858,.5023,0;1.736,-.0012,0;;-.8653,-.5013,0;-5.312,-1.7524,0;1.736,1.0058,0;-2.6069,-1.4985,0;-1.7356,-2.0034,0;-7.2779,-1.3313,0;-2.9482,-3.092,0;-4.3342,-1.9618,0;2.6938,1.3169,0;-3.3564,-2.1712,0;-3.4494,-3.9573,0;-1.9465,-2.9881,0;-8.2557,-1.1219,0;-.4337,1.2545,0;-1.7356,.503,0;-5.8257,-2.972,0;-5.2812,-.4294,0;.868,2.0138,0;-3.034,-.2477,0;-7.2972,-2.658,0;-6.7521,-.1132,0;2.8483,-.788,0;.8677,-.9978,0;-.4282,-1.7576,0;3.7858,.5023,0;-4.2295,-1.4729,0;-4.4389,-2.4507,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189962.sdf