CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186441 (2528293)

Formula C₂₁H₁₈FN₅O

MW 375.41

InChIKey GZVPKMUVESGQBA-BQYZHPQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.6308

PSA 95.83

MR 109.58

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.54138

PM7_Total_Energy_ev -4513.22269

PM7_Electronic_Energy_ev -34160.79513

PM7_Dipole_Debye 1.55256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 386.11

PM7_COSMO_Volue_cubic_ang 425.45

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.3352431250834336

OPENEYE_Name 1-[3-(3-amino-1~{H}-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea

SMILES c1cc(c2c(c1)[nH]nc2N)c3cccc(c3)NC(=O)Nc4cc(ccc4F)C

Canonical_SMILES O=C(Nc1cc(C)ccc1F)Nc1cccc(c1)c1cccc2c1c(N)n[nH]2

InChI 1/C21H18FN5O/c1-12-8-9-16(22)18(10-12)25-21(28)24-14-5-2-4-13(11-14)15-6-3-7-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)/f/h24-26H,23H2

InChI_3D 1S/C21H18FN5O/c1-12-8-9-16(22)18(10-12)25-21(28)24-14-5-2-4-13(11-14)15-6-3-7-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)

AuxInfo 1/1/N:21,2,1,4,7,3,6,5,8,10,9,14,12,16,13,18,15,17,11,19,20,28,24,25,26,23,22,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s4d9;s3d11s12;s5d10;d6s11;d7s9;s10;s8d17;s11;;s14;d19;s15s22;s19;s16s20;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;s24;s25;s26;/rC:0,1.0058,0;1.7363,-2.9997,0;;1.7325,-1.9997,0;-5.2136,-2.0162,0;.868,1.5137,0;.8662,-3.5031,0;-4.345,-1.5103,0;-.0026,-2.0013,0;-4.3404,-3.5154,0;1.736,-.0013,0;.8674,-1.4979,0;.868,-.4979,0;-5.2069,-3.0162,0;1.736,1.0058,0;-.0077,-3.0064,0;-3.4718,-3.0095,0;-3.4697,-2.0043,0;2.6938,-.3126,0;-1.7397,-3.0079,0;-6.071,-3.5195,0;3.2858,.5022,0;2.6938,1.3168,0;3.2345,-1.977,0;-.8733,-3.5072,0;-2.6053,-3.5087,0;-1.7406,-2.0079,0;-2.6056,-1.501,0;-.4337,1.2545,0;2.1699,-3.2487,0;-.4327,-.2506,0;2.1653,-1.7493,0;-5.648,-1.7685,0;.868,2.0137,0;.8681,-4.0031,0;-4.3484,-1.0103,0;-.4351,-1.7504,0;-4.3392,-4.0154,0;-6.3227,-3.0875,0;-5.8193,-3.9516,0;-6.5031,-3.7712,0;2.8483,1.7923,0;3.7236,-2.081,0;2.8999,-2.3485,0;-.8728,-4.0072,0;-2.6049,-4.0087,0;

Duplicates CHEMBL5186441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.sdf

Formula	C₂₁H₁₈FN₅O
MW	375.41
InChIKey	GZVPKMUVESGQBA-BQYZHPQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.6308
PSA	95.83
MR	109.58
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.54138
PM7_Total_Energy_ev	-4513.22269
PM7_Electronic_Energy_ev	-34160.79513
PM7_Dipole_Debye	1.55256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	386.11
PM7_COSMO_Volue_cubic_ang	425.45
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.3352431250834336
OPENEYE_Name	1-[3-(3-amino-1~{H}-indazol-4-yl)phenyl]-3-(2-fluoro-5-methyl-phenyl)urea
SMILES	c1cc(c2c(c1)[nH]nc2N)c3cccc(c3)NC(=O)Nc4cc(ccc4F)C
Canonical_SMILES	O=C(Nc1cc(C)ccc1F)Nc1cccc(c1)c1cccc2c1c(N)n[nH]2
InChI	1/C21H18FN5O/c1-12-8-9-16(22)18(10-12)25-21(28)24-14-5-2-4-13(11-14)15-6-3-7-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)/f/h24-26H,23H2
InChI_3D	1S/C21H18FN5O/c1-12-8-9-16(22)18(10-12)25-21(28)24-14-5-2-4-13(11-14)15-6-3-7-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
AuxInfo	1/1/N:21,2,1,4,7,3,6,5,8,10,9,14,12,16,13,18,15,17,11,19,20,28,24,25,26,23,22,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;;s4d9;s3d11s12;s5d10;d6s11;d7s9;s10;s8d17;s11;;s14;d19;s15s22;s19;s16s20;s17s20;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s23;s24;s24;s25;s26;/rC:0,1.0058,0;1.7363,-2.9997,0;;1.7325,-1.9997,0;-5.2136,-2.0162,0;.868,1.5137,0;.8662,-3.5031,0;-4.345,-1.5103,0;-.0026,-2.0013,0;-4.3404,-3.5154,0;1.736,-.0013,0;.8674,-1.4979,0;.868,-.4979,0;-5.2069,-3.0162,0;1.736,1.0058,0;-.0077,-3.0064,0;-3.4718,-3.0095,0;-3.4697,-2.0043,0;2.6938,-.3126,0;-1.7397,-3.0079,0;-6.071,-3.5195,0;3.2858,.5022,0;2.6938,1.3168,0;3.2345,-1.977,0;-.8733,-3.5072,0;-2.6053,-3.5087,0;-1.7406,-2.0079,0;-2.6056,-1.501,0;-.4337,1.2545,0;2.1699,-3.2487,0;-.4327,-.2506,0;2.1653,-1.7493,0;-5.648,-1.7685,0;.868,2.0137,0;.8681,-4.0031,0;-4.3484,-1.0103,0;-.4351,-1.7504,0;-4.3392,-4.0154,0;-6.3227,-3.0875,0;-5.8193,-3.9516,0;-6.5031,-3.7712,0;2.8483,1.7923,0;3.7236,-2.081,0;2.8999,-2.3485,0;-.8728,-4.0072,0;-2.6049,-4.0087,0;
Duplicates	CHEMBL5186441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186441.sdf