CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195874 (2538615)

Formula C₂₇H₁₉F₂N₃O₄

MW 487.46

InChIKey XVXWJEDALPQYGM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 5.8425

PSA 93.79

MR 127.987

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.69073

PM7_Total_Energy_ev -6240.33893

PM7_Electronic_Energy_ev -51160.2409

PM7_Dipole_Debye 7.56068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 470.67

PM7_COSMO_Volue_cubic_ang 544.84

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.234

PM7_Global_Hardness_ev 4.117

PM7_Global_Softness_ev 0.24289531212047608

PM7_Chemical_Potential_ev -5.24

PM7_Electronigativity_ev 5.24

PM7_Back_Donation_Energy_ev -1.02925

PM7_Electrophilicity_ev 3.334661161039592

OPENEYE_Name [(~{E})-[3-(3-fluorophenyl)-6,7-dihydro-5~{H}-2,1-benzoxazol-4-ylidene]amino] 3-[(3-fluorobenzoyl)amino]benzoate

SMILES c1cc(cc(c1)F)c2c3c(no2)CCCC3=NOC(=O)c4cccc(c4)NC(=O)c5cccc(c5)F

Canonical_SMILES Fc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)O/N=C/1CCCc2c1c(on2)c1cccc(c1)F

InChI 1/C27H19F2N3O4/c28-19-8-1-5-16(13-19)25-24-22(31-35-25)11-4-12-23(24)32-36-27(34)18-7-3-10-21(15-18)30-26(33)17-6-2-9-20(29)14-17/h1-3,5-10,13-15H,4,11-12H2,(H,30,33)/f/h30H

InChI_3D 1S/C27H19F2N3O4/c28-19-8-1-5-16(13-19)25-24-22(31-35-25)11-4-12-23(24)32-36-27(34)18-7-3-10-21(15-18)30-26(33)17-6-2-9-20(29)14-17/h1-3,5-10,13-15H,4,11-12H2,(H,30,33)/b32-23+

AuxInfo 1/1/N:1,3,2,27,4,6,5,8,9,7,25,26,10,12,11,13,16,15,18,19,17,21,22,14,20,23,24,35,36,30,28,29,31,32,33,34/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s2;s1;s3;;;;s4d10;;s5d11;s6d12;d7s11;d8s10;d9s12;s13d14;s14;s14;s16;s15;s21;s22;s25s26;d21;w22;s17s23;d23;d24;s20s28;s24s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s30;/rC:4.2936,-2.4229,0;-1.7317,-5.0003,0;-6.9431,-2.9999,0;3.9805,-1.4732,0;-.8676,-4.4969,0;-6.0744,-3.4953,0;-2.6027,-4.4985,0;3.622,-3.1708,0;-6.9455,-1.9947,0;2.3311,-2.0116,0;-1.7366,-2.9951,0;-5.2105,-1.9906,0;3.0027,-1.2637,0;1.736,-.0012,0;-.8656,-3.4969,0;-5.2081,-2.9958,0;-2.6096,-3.4933,0;2.6373,-2.969,0;-6.0792,-1.4849,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4978,0;-4.3416,-3.495,0;.0007,-2.9973,0;.868,1.5138,0;;0,1.0058,0;2.6939,1.3169,0;.8675,-1.4978,0;-3.4761,-2.9942,0;-4.3407,-4.495,0;.8664,-3.4978,0;3.2858,.5021,0;.0012,-1.9973,0;1.9692,-3.713,0;-6.0816,-.4849,0;4.783,-2.5255,0;-1.7305,-5.5003,0;-7.3752,-3.2516,0;4.3146,-1.1011,0;-.4343,-4.7465,0;-6.0732,-3.9953,0;-3.0347,-4.7501,0;3.7785,-3.6457,0;-7.3798,-1.747,0;1.8422,-1.9068,0;-1.7356,-2.4951,0;-4.7774,-1.7408,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;-3.4765,-2.4942,0;

Duplicates CHEMBL5195874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.sdf

Formula	C₂₇H₁₉F₂N₃O₄
MW	487.46
InChIKey	XVXWJEDALPQYGM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	5.8425
PSA	93.79
MR	127.987
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.69073
PM7_Total_Energy_ev	-6240.33893
PM7_Electronic_Energy_ev	-51160.2409
PM7_Dipole_Debye	7.56068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	470.67
PM7_COSMO_Volue_cubic_ang	544.84
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.234
PM7_Global_Hardness_ev	4.117
PM7_Global_Softness_ev	0.24289531212047608
PM7_Chemical_Potential_ev	-5.24
PM7_Electronigativity_ev	5.24
PM7_Back_Donation_Energy_ev	-1.02925
PM7_Electrophilicity_ev	3.334661161039592
OPENEYE_Name	[(~{E})-[3-(3-fluorophenyl)-6,7-dihydro-5~{H}-2,1-benzoxazol-4-ylidene]amino] 3-[(3-fluorobenzoyl)amino]benzoate
SMILES	c1cc(cc(c1)F)c2c3c(no2)CCCC3=NOC(=O)c4cccc(c4)NC(=O)c5cccc(c5)F
Canonical_SMILES	Fc1cccc(c1)C(=O)Nc1cccc(c1)C(=O)O/N=C/1CCCc2c1c(on2)c1cccc(c1)F
InChI	1/C27H19F2N3O4/c28-19-8-1-5-16(13-19)25-24-22(31-35-25)11-4-12-23(24)32-36-27(34)18-7-3-10-21(15-18)30-26(33)17-6-2-9-20(29)14-17/h1-3,5-10,13-15H,4,11-12H2,(H,30,33)/f/h30H
InChI_3D	1S/C27H19F2N3O4/c28-19-8-1-5-16(13-19)25-24-22(31-35-25)11-4-12-23(24)32-36-27(34)18-7-3-10-21(15-18)30-26(33)17-6-2-9-20(29)14-17/h1-3,5-10,13-15H,4,11-12H2,(H,30,33)/b32-23+
AuxInfo	1/1/N:1,3,2,27,4,6,5,8,9,7,25,26,10,12,11,13,16,15,18,19,17,21,22,14,20,23,24,35,36,30,28,29,31,32,33,34/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s2;s1;s3;;;;s4d10;;s5d11;s6d12;d7s11;d8s10;d9s12;s13d14;s14;s14;s16;s15;s21;s22;s25s26;d21;w22;s17s23;d23;d24;s20s28;s24s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s30;/rC:4.2936,-2.4229,0;-1.7317,-5.0003,0;-6.9431,-2.9999,0;3.9805,-1.4732,0;-.8676,-4.4969,0;-6.0744,-3.4953,0;-2.6027,-4.4985,0;3.622,-3.1708,0;-6.9455,-1.9947,0;2.3311,-2.0116,0;-1.7366,-2.9951,0;-5.2105,-1.9906,0;3.0027,-1.2637,0;1.736,-.0012,0;-.8656,-3.4969,0;-5.2081,-2.9958,0;-2.6096,-3.4933,0;2.6373,-2.969,0;-6.0792,-1.4849,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4978,0;-4.3416,-3.495,0;.0007,-2.9973,0;.868,1.5138,0;;0,1.0058,0;2.6939,1.3169,0;.8675,-1.4978,0;-3.4761,-2.9942,0;-4.3407,-4.495,0;.8664,-3.4978,0;3.2858,.5021,0;.0012,-1.9973,0;1.9692,-3.713,0;-6.0816,-.4849,0;4.783,-2.5255,0;-1.7305,-5.5003,0;-7.3752,-3.2516,0;4.3146,-1.1011,0;-.4343,-4.7465,0;-6.0732,-3.9953,0;-3.0347,-4.7501,0;3.7785,-3.6457,0;-7.3798,-1.747,0;1.8422,-1.9068,0;-1.7356,-2.4951,0;-4.7774,-1.7408,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;-3.4765,-2.4942,0;
Duplicates	CHEMBL5195874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195874.sdf