CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195186 (2537871)

Formula C₂₅H₂₁FN₄O₂

MW 428.47

InChIKey ZVHTWRPQYTXGOD-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.54838

PSA 85.23

MR 122.434

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.54076

PM7_Total_Energy_ev -5154.65782

PM7_Electronic_Energy_ev -42773.91934

PM7_Dipole_Debye 7.39098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 436.57

PM7_COSMO_Volue_cubic_ang 504.48

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.904889978213508

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-indolin-1-yl-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2c3ccccc3CC2)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCc2c1cccc2)NC(=O)Nc1ccc(cc1)F

InChI 1/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)/t22-/m0/s1

AuxInfo 1/1/N:2,3,6,9,7,8,4,5,12,13,10,11,22,23,24,1,16,14,15,19,18,25,17,20,21,32,26,28,29,27,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;d10;s11;s1s4d5;d6;s7d8;d9s15;s10d11;s12d13;;;s15;s22;s16;s20s24;t1;s17s20s23;s18s21;s21s25;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:8.8818,3.5177,0;;0,1.0058,0;7.5975,2.3578,0;7.2367,4.0548,0;.868,-.4978,0;6.6142,2.1488,0;6.2535,3.8458,0;.868,1.5138,0;.9218,4.3789,0;1.4579,6.029,0;-.0342,4.6895,0;.5019,6.3396,0;7.9037,3.3097,0;1.736,-.0012,0;5.9372,2.8917,0;1.736,1.0058,0;1.663,5.0502,0;-.249,5.6714,0;3.0028,2.268,0;2.822,3.763,0;2.6938,-.3125,0;3.2858,.5023,0;4.9591,2.6838,0;3.981,2.4759,0;9.86,3.7256,0;2.6938,1.3169,0;2.614,4.7412,0;3.773,3.454,0;2.3337,3.0111,0;2.0788,3.0939,0;-1.2001,5.9804,0;-.4327,-.2506,0;-.4337,1.2545,0;7.9326,1.9867,0;7.3919,4.5301,0;.8677,-.9978,0;6.4611,1.6728,0;5.92,4.2184,0;.868,2.0138,0;1.0264,3.8899,0;1.8299,6.363,0;-.4048,4.3538,0;.3994,6.8289,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.0631,2.1947,0;4.8551,3.1729,0;4.0849,1.9868,0;2.9856,5.0757,0;4.1446,3.7886,0;

Duplicates CHEMBL5195186;CHEMBL5202577

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.sdf

Formula	C₂₅H₂₁FN₄O₂
MW	428.47
InChIKey	ZVHTWRPQYTXGOD-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.54838
PSA	85.23
MR	122.434
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.54076
PM7_Total_Energy_ev	-5154.65782
PM7_Electronic_Energy_ev	-42773.91934
PM7_Dipole_Debye	7.39098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	436.57
PM7_COSMO_Volue_cubic_ang	504.48
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.904889978213508
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-indolin-1-yl-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2c3ccccc3CC2)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCc2c1cccc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C25H21FN4O2/c26-20-9-11-21(12-10-20)28-25(32)29-22(15-17-5-7-18(16-27)8-6-17)24(31)30-14-13-19-3-1-2-4-23(19)30/h1-12,22H,13-15H2,(H2,28,29,32)/t22-/m0/s1
AuxInfo	1/1/N:2,3,6,9,7,8,4,5,12,13,10,11,22,23,24,1,16,14,15,19,18,25,17,20,21,32,26,28,29,27,30,31/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;d10;s11;s1s4d5;d6;s7d8;d9s15;s10d11;s12d13;;;s15;s22;s16;s20s24;t1;s17s20s23;s18s21;s21s25;d20;d21;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s28;s29;/rC:8.8818,3.5177,0;;0,1.0058,0;7.5975,2.3578,0;7.2367,4.0548,0;.868,-.4978,0;6.6142,2.1488,0;6.2535,3.8458,0;.868,1.5138,0;.9218,4.3789,0;1.4579,6.029,0;-.0342,4.6895,0;.5019,6.3396,0;7.9037,3.3097,0;1.736,-.0012,0;5.9372,2.8917,0;1.736,1.0058,0;1.663,5.0502,0;-.249,5.6714,0;3.0028,2.268,0;2.822,3.763,0;2.6938,-.3125,0;3.2858,.5023,0;4.9591,2.6838,0;3.981,2.4759,0;9.86,3.7256,0;2.6938,1.3169,0;2.614,4.7412,0;3.773,3.454,0;2.3337,3.0111,0;2.0788,3.0939,0;-1.2001,5.9804,0;-.4327,-.2506,0;-.4337,1.2545,0;7.9326,1.9867,0;7.3919,4.5301,0;.8677,-.9978,0;6.4611,1.6728,0;5.92,4.2184,0;.868,2.0138,0;1.0264,3.8899,0;1.8299,6.363,0;-.4048,4.3538,0;.3994,6.8289,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;5.0631,2.1947,0;4.8551,3.1729,0;4.0849,1.9868,0;2.9856,5.0757,0;4.1446,3.7886,0;
Duplicates	CHEMBL5195186;CHEMBL5202577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195186.sdf