CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189997 (2532158)

Formula C₂₇H₁₉F₂N₃O₄

MW 487.46

InChIKey ZWLLKSSAQSYHGE-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 -69.12559

PM7_Total_Energy_ev -6239.9645

PM7_Electronic_Energy_ev -54896.13245

PM7_Dipole_Debye 4.67836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.277

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 439.15

PM7_COSMO_Volue_cubic_ang 541.55

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.277

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.223

PM7_Electronigativity_ev 5.223

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.3645447705969413

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

SMILES c1ccc(c(c1)C(=O)ON=C2c3c(onc3CCC2)c4ccc(cc4)F)NC(=O)c5ccccc5F

Canonical_SMILES Fc1ccc(cc1)c1onc2c1/C(=N/OC(=O)c1ccccc1NC(=O)c1ccccc1F)/CCC2

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

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

AuxInfo 1/1/N:2,1,4,3,27,8,7,10,9,25,26,5,6,11,12,13,18,16,15,19,17,21,22,14,20,23,24,35,36,30,28,29,31,32,33,34/E:(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;;d7;d8;d9s15;s11d12;d10s16;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:-2.6007,-3.4908,0;1.7198,-8.0163,0;-2.6071,-4.4908,0;2.5904,-7.5244,0;3.9814,-1.4689,0;2.3313,-2.0048,0;-1.7344,-2.9913,0;.8555,-7.5132,0;-1.7383,-4.9964,0;2.5969,-6.5192,0;4.292,-2.4249,0;2.6418,-2.9609,0;3.0027,-1.2637,0;1.736,-.0012,0;-.8656,-3.4969,0;.8619,-6.508,0;-.8632,-4.502,0;3.6237,-3.1758,0;1.7327,-6.0059,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4978,0;-.0024,-6.005,0;.0007,-2.9973,0;.868,1.5138,0;;0,1.0058,0;2.6939,1.3169,0;.8675,-1.4978,0;.0011,-5.005,0;-.8701,-6.502,0;.8664,-3.4978,0;3.2858,.5021,0;.0012,-1.9973,0;3.9326,-4.1269,0;1.7391,-5.0059,0;-3.0329,-3.2393,0;1.7165,-8.5163,0;-3.0413,-4.7387,0;3.0215,-7.7778,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-1.7334,-2.4913,0;.4212,-7.7611,0;-1.7415,-5.4964,0;3.0322,-6.2733,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;.435,-4.7565,0;

Duplicates CHEMBL5189997

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.sdf

Formula	C₂₇H₁₉F₂N₃O₄
MW	487.46
InChIKey	ZWLLKSSAQSYHGE-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	-69.12559
PM7_Total_Energy_ev	-6239.9645
PM7_Electronic_Energy_ev	-54896.13245
PM7_Dipole_Debye	4.67836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.277
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	439.15
PM7_COSMO_Volue_cubic_ang	541.55
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.277
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.223
PM7_Electronigativity_ev	5.223
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.3645447705969413
OPENEYE_Name	[(~{E})-[3-(4-fluorophenyl)-6,7-dihydro-5~{H}-2,1-benzoxazol-4-ylidene]amino] 2-[(2-fluorobenzoyl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)ON=C2c3c(onc3CCC2)c4ccc(cc4)F)NC(=O)c5ccccc5F
Canonical_SMILES	Fc1ccc(cc1)c1onc2c1/C(=N/OC(=O)c1ccccc1NC(=O)c1ccccc1F)/CCC2
InChI	1/C27H19F2N3O4/c28-17-14-12-16(13-15-17)25-24-22(31-35-25)10-5-11-23(24)32-36-27(34)19-7-2-4-9-21(19)30-26(33)18-6-1-3-8-20(18)29/h1-4,6-9,12-15H,5,10-11H2,(H,30,33)/f/h30H
InChI_3D	1S/C27H19F2N3O4/c28-17-14-12-16(13-15-17)25-24-22(31-35-25)10-5-11-23(24)32-36-27(34)19-7-2-4-9-21(19)30-26(33)18-6-1-3-8-20(18)29/h1-4,6-9,12-15H,5,10-11H2,(H,30,33)/b32-23+
AuxInfo	1/1/N:2,1,4,3,27,8,7,10,9,25,26,5,6,11,12,13,18,16,15,19,17,21,22,14,20,23,24,35,36,30,28,29,31,32,33,34/E:(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;;d7;d8;d9s15;s11d12;d10s16;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:-2.6007,-3.4908,0;1.7198,-8.0163,0;-2.6071,-4.4908,0;2.5904,-7.5244,0;3.9814,-1.4689,0;2.3313,-2.0048,0;-1.7344,-2.9913,0;.8555,-7.5132,0;-1.7383,-4.9964,0;2.5969,-6.5192,0;4.292,-2.4249,0;2.6418,-2.9609,0;3.0027,-1.2637,0;1.736,-.0012,0;-.8656,-3.4969,0;.8619,-6.508,0;-.8632,-4.502,0;3.6237,-3.1758,0;1.7327,-6.0059,0;2.6938,-.3126,0;1.736,1.0058,0;.868,-.4978,0;-.0024,-6.005,0;.0007,-2.9973,0;.868,1.5138,0;;0,1.0058,0;2.6939,1.3169,0;.8675,-1.4978,0;.0011,-5.005,0;-.8701,-6.502,0;.8664,-3.4978,0;3.2858,.5021,0;.0012,-1.9973,0;3.9326,-4.1269,0;1.7391,-5.0059,0;-3.0329,-3.2393,0;1.7165,-8.5163,0;-3.0413,-4.7387,0;3.0215,-7.7778,0;4.3155,-1.0969,0;1.8424,-1.9001,0;-1.7334,-2.4913,0;.4212,-7.7611,0;-1.7415,-5.4964,0;3.0322,-6.2733,0;4.7813,-2.5275,0;2.3061,-3.3314,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;.435,-4.7565,0;
Duplicates	CHEMBL5189997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189997.sdf