CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198695 (2541618)

Formula C₂₇H₁₉F₂N₃O₄

MW 487.46

InChIKey GBEMVYLEDILFHC-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 6.67

logP 5.8425

PSA 93.79

MR 127.987

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.84693

PM7_Total_Energy_ev -6240.30581

PM7_Electronic_Energy_ev -55132.46527

PM7_Dipole_Debye 5.93771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 439.51

PM7_COSMO_Volue_cubic_ang 546.72

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.1655

PM7_Electronigativity_ev 5.1655

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.2112637200625826

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

SMILES c1ccc(c(c1)C(=O)ON=C2c3c(noc3CCC2)c4ccc(cc4)F)NC(=O)c5cccc(c5)F

Canonical_SMILES Fc1ccc(cc1)c1noc2c1/C(=N/OC(=O)c1ccccc1NC(=O)c1cccc(c1)F)/CCC2

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

InChI_3D 1S/C27H19F2N3O4/c28-18-13-11-16(12-14-18)25-24-22(9-4-10-23(24)35-32-25)31-36-27(34)20-7-1-2-8-21(20)30-26(33)17-5-3-6-19(29)15-17/h1-3,5-8,11-15H,4,9-10H2,(H,30,33)/b31-22+

AuxInfo 1/1/N:1,2,3,27,7,9,6,8,26,25,4,5,10,11,12,13,15,18,19,16,17,22,21,14,20,23,24,35,36,30,29,28,31,32,33,34/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2;s3;d4;s5;;s4d5;;s7d12;d6;d8s16;s10d11;d9s12;s13s14;d14;s14;s15;s16;s21;s22;s25s26;d20;w22;s17s23;d23;d24;s21s28;s24s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s30;/rC:-2.6009,-3.4908,0;-2.6073,-4.4908,0;2.5967,-6.5117,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-1.7345,-2.9913,0;1.7302,-6.0124,0;-1.7385,-4.9964,0;2.5946,-7.5169,0;4.2921,-2.4248,0;2.642,-2.9609,0;.8596,-7.5133,0;3.0028,-1.2637,0;1.736,-.0013,0;.8617,-6.5081,0;-.8657,-3.4969,0;-.8633,-4.5021,0;3.6239,-3.1757,0;1.726,-8.0228,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4979,0;-.0026,-6.0051,0;.0006,-2.9974,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;.8674,-1.4979,0;.0009,-5.0051,0;-.8704,-6.5021,0;.8663,-3.4979,0;2.6938,1.3168,0;.0011,-1.9974,0;3.9329,-4.1268,0;1.724,-9.0228,0;-3.033,-3.2392,0;-3.0415,-4.7386,0;3.0298,-6.262,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-1.7335,-2.4913,0;1.7312,-5.5124,0;-1.7418,-5.4964,0;3.0278,-7.7665,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.4253,-7.7612,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.4348,-4.7566,0;

Duplicates CHEMBL5198695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.sdf

Formula	C₂₇H₁₉F₂N₃O₄
MW	487.46
InChIKey	GBEMVYLEDILFHC-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	6.67
logP	5.8425
PSA	93.79
MR	127.987
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.84693
PM7_Total_Energy_ev	-6240.30581
PM7_Electronic_Energy_ev	-55132.46527
PM7_Dipole_Debye	5.93771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	439.51
PM7_COSMO_Volue_cubic_ang	546.72
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.1655
PM7_Electronigativity_ev	5.1655
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.2112637200625826
OPENEYE_Name	[(~{E})-[3-(4-fluorophenyl)-6,7-dihydro-5~{H}-1,2-benzoxazol-4-ylidene]amino] 2-[(3-fluorobenzoyl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)ON=C2c3c(noc3CCC2)c4ccc(cc4)F)NC(=O)c5cccc(c5)F
Canonical_SMILES	Fc1ccc(cc1)c1noc2c1/C(=N/OC(=O)c1ccccc1NC(=O)c1cccc(c1)F)/CCC2
InChI	1/C27H19F2N3O4/c28-18-13-11-16(12-14-18)25-24-22(9-4-10-23(24)35-32-25)31-36-27(34)20-7-1-2-8-21(20)30-26(33)17-5-3-6-19(29)15-17/h1-3,5-8,11-15H,4,9-10H2,(H,30,33)/f/h30H
InChI_3D	1S/C27H19F2N3O4/c28-18-13-11-16(12-14-18)25-24-22(9-4-10-23(24)35-32-25)31-36-27(34)20-7-1-2-8-21(20)30-26(33)17-5-3-6-19(29)15-17/h1-3,5-8,11-15H,4,9-10H2,(H,30,33)/b31-22+
AuxInfo	1/1/N:1,2,3,27,7,9,6,8,26,25,4,5,10,11,12,13,15,18,19,16,17,22,21,14,20,23,24,35,36,30,29,28,31,32,33,34/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s2;s3;d4;s5;;s4d5;;s7d12;d6;d8s16;s10d11;d9s12;s13s14;d14;s14;s15;s16;s21;s22;s25s26;d20;w22;s17s23;d23;d24;s21s28;s24s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s26;s26;s27;s27;s30;/rC:-2.6009,-3.4908,0;-2.6073,-4.4908,0;2.5967,-6.5117,0;3.9815,-1.4688,0;2.3314,-2.0049,0;-1.7345,-2.9913,0;1.7302,-6.0124,0;-1.7385,-4.9964,0;2.5946,-7.5169,0;4.2921,-2.4248,0;2.642,-2.9609,0;.8596,-7.5133,0;3.0028,-1.2637,0;1.736,-.0013,0;.8617,-6.5081,0;-.8657,-3.4969,0;-.8633,-4.5021,0;3.6239,-3.1757,0;1.726,-8.0228,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4979,0;-.0026,-6.0051,0;.0006,-2.9974,0;.868,1.5137,0;;0,1.0058,0;3.2858,.5022,0;.8674,-1.4979,0;.0009,-5.0051,0;-.8704,-6.5021,0;.8663,-3.4979,0;2.6938,1.3168,0;.0011,-1.9974,0;3.9329,-4.1268,0;1.724,-9.0228,0;-3.033,-3.2392,0;-3.0415,-4.7386,0;3.0298,-6.262,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-1.7335,-2.4913,0;1.7312,-5.5124,0;-1.7418,-5.4964,0;3.0278,-7.7665,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.4253,-7.7612,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.4348,-4.7566,0;
Duplicates	CHEMBL5198695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198695.sdf