CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196004 (2538761)

Formula C₂₉H₂₅FN₆O₂

MW 508.56

InChIKey DOPVRNNEAOBWGJ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 6.2165

PSA 104.1

MR 145.349

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.01254

PM7_Total_Energy_ev -6071.23724

PM7_Electronic_Energy_ev -56196.34262

PM7_Dipole_Debye 3.55831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 486.64

PM7_COSMO_Volue_cubic_ang 602.9

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 2.6229387815071177

OPENEYE_Name 1-(4-fluorophenyl)-3-[2-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]ethyl]urea

SMILES c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCNC(=O)Nc5ccc(cc5)F

Canonical_SMILES O=C(Nc1ccc(cc1)F)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1

InChI 1/C29H25FN6O2/c30-22-9-11-23(12-10-22)34-29(38)33-16-15-32-27-18-20(13-14-31-27)26-19-36(24-6-2-1-3-7-24)35-28(26)21-5-4-8-25(37)17-21/h1-14,17-19,37H,15-16H2,(H,31,32)(H2,33,34,38)/f/h32-34H

InChI_3D 1S/C29H25FN6O2/c30-22-9-11-23(12-10-22)34-29(38)33-16-15-32-27-18-20(13-14-31-27)26-19-36(24-6-2-1-3-7-24)35-28(26)21-5-4-8-25(37)17-21/h1-14,17-19,37H,15-16H2,(H,31,32)(H2,33,34,38)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,8,9,13,16,28,29,14,15,17,19,18,24,22,21,23,20,26,25,27,38,30,34,35,33,31,32,37,36/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;s28;s16d26;d25;s17s21s31;s22s27;s26s28;s27s29;d27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s33;s34;s35;s37;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.6284,.2479,0;2.6793,-.0669,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;-.8484,6.5053,0;.0236,8.0052,0;4.3776,-.4224,0;-1.7174,7.0104,0;-.8455,8.5104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;-1.7204,8.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8823,6.5027,0;1.735,2.0001,0;1.7438,5.0001,0;.0118,5.0052,0;4.9228,-2.0742,0;-2.5849,8.5181,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.7301,.7374,0;2.3066,.2665,0;-2.2938,-2.7961,0;-.1884,-4.326,0;-.8491,6.0053,0;.4577,8.2533,0;4.8522,-.2649,0;-2.1504,6.7604,0;-.8425,9.0104,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.285,-1.4353,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;1.316,6.7514,0;2.1673,1.7489,0;2.1776,5.2489,0;5.3978,-1.9181,0;

Duplicates CHEMBL5196004

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.sdf

Formula	C₂₉H₂₅FN₆O₂
MW	508.56
InChIKey	DOPVRNNEAOBWGJ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	6.2165
PSA	104.1
MR	145.349
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.01254
PM7_Total_Energy_ev	-6071.23724
PM7_Electronic_Energy_ev	-56196.34262
PM7_Dipole_Debye	3.55831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	486.64
PM7_COSMO_Volue_cubic_ang	602.9
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	2.6229387815071177
OPENEYE_Name	1-(4-fluorophenyl)-3-[2-[[4-[3-(3-hydroxyphenyl)-1-phenyl-pyrazol-4-yl]-2-pyridyl]amino]ethyl]urea
SMILES	c1ccc(cc1)n2cc(c(n2)c3cccc(c3)O)c4ccnc(c4)NCCNC(=O)Nc5ccc(cc5)F
Canonical_SMILES	O=C(Nc1ccc(cc1)F)NCCNc1nccc(c1)c1cn(nc1c1cccc(c1)O)c1ccccc1
InChI	1/C29H25FN6O2/c30-22-9-11-23(12-10-22)34-29(38)33-16-15-32-27-18-20(13-14-31-27)26-19-36(24-6-2-1-3-7-24)35-28(26)21-5-4-8-25(37)17-21/h1-14,17-19,37H,15-16H2,(H,31,32)(H2,33,34,38)/f/h32-34H
InChI_3D	1S/C29H25FN6O2/c30-22-9-11-23(12-10-22)34-29(38)33-16-15-32-27-18-20(13-14-31-27)26-19-36(24-6-2-1-3-7-24)35-28(26)21-5-4-8-25(37)17-21/h1-14,17-19,37H,15-16H2,(H,31,32)(H2,33,34,38)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,8,9,13,16,28,29,14,15,17,19,18,24,22,21,23,20,26,25,27,38,30,34,35,33,31,32,37,36/E:(2,3)(6,7)(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;;;d13;;s5d14;s13d15;d17s19;d6s7;s8d9;d10s14;s11d12;s18s20;s15;;;s28;s16d26;d25;s17s21s31;s22s27;s26s28;s27s29;d27;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s29;s29;s33;s34;s35;s37;/rC:-2.2707,-4.9779,0;-2.68,-4.0655,0;-1.2765,-5.0854,0;3.6284,.2479,0;2.6793,-.0669,0;-2.0891,-3.2523,0;-.6855,-4.2723,0;-.8484,6.5053,0;.0236,8.0052,0;4.3776,-.4224,0;-1.7174,7.0104,0;-.8455,8.5104,0;-.8675,.4975,0;3.2207,-1.7154,0;.8675,.4975,0;-.8675,1.5027,0;-.8095,-1.5897,0;2.4716,-1.0452,0;;0,-1,0;-1.0889,-3.3516,0;.0177,7.0052,0;4.1775,-1.4074,0;-1.7204,8.0156,0;.8082,-1.5888,0;.8675,1.5027,0;.8793,5.5027,0;1.7379,3.0001,0;1.7409,4.0001,0;0,2.0104,0;.5036,-2.5417,0;-.501,-2.5426,0;.8823,6.5027,0;1.735,2.0001,0;1.7438,5.0001,0;.0118,5.0052,0;4.9228,-2.0742,0;-2.5849,8.5181,0;-2.5646,-5.3824,0;-3.1773,-4.0139,0;-1.0738,-5.5425,0;3.7301,.7374,0;2.3066,.2665,0;-2.2938,-2.7961,0;-.1884,-4.326,0;-.8491,6.0053,0;.4577,8.2533,0;4.8522,-.2649,0;-2.1504,6.7604,0;-.8425,9.0104,0;-1.3001,.2469,0;3.1169,-2.2045,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.285,-1.4353,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2409,3.9987,0;1.316,6.7514,0;2.1673,1.7489,0;2.1776,5.2489,0;5.3978,-1.9181,0;
Duplicates	CHEMBL5196004
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196004.sdf