CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104991_p0 (5187)

Formula C₃₀H₃₆N₆O₃

MW 528.65

InChIKey RIECGSRTVPSRCE-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.4653

PSA 93.54

MR 158.131

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.69864

PM7_Total_Energy_ev -6171.82258

PM7_Electronic_Energy_ev -60030.00768

PM7_Dipole_Debye 4.94837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.223

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 549.66

PM7_COSMO_Volue_cubic_ang 643.38

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.223

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -4.5375

PM7_Electronigativity_ev 4.5375

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 2.7932310744810747

OPENEYE_Name 1-[5-~{tert}-butyl-2-(6-methyl-3-pyridyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea

SMILES c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(nc5)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1ccc(nc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1

InChI 1/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)/f/h32-33H

InChI_3D 1S/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,8,5,6,7,20,21,28,22,23,29,9,10,16,13,11,12,14,15,17,18,19,30,31,35,36,32,34,33,37,38,39/E:(2,3,4)(13,14)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;d5;;;d3;d4s11;s5d10;d6s11;d7s12;s8;s9;d9;;;;s20;s21;s16;;;;;s28;s17s25s26s27;s10d16;d17;s13s18s32;s20s21s28;s14s19;s18s19;d19;s22s23;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;/rC:-1.6838,-5.3177,0;-1.4765,-6.3018,0;-.9372,-4.6517,0;-.5225,-6.6198,0;;1.7168,-4.6034,0;1.9229,-5.5878,0;-.8675,.4975,0;2.8161,-1.2109,0;.8675,1.5027,0;.016,-4.9596,0;.222,-5.9439,0;.8675,.4975,0;.7612,-4.2927,0;1.1733,-6.2613,0;-.8675,1.5027,0;3.3162,-.345,0;1.8371,-.9999,0;1.2991,-2.6463,0;4.9701,-7.512,0;4.4267,-9.1597,0;5.9247,-7.8269,0;5.3813,-9.4746,0;-1.735,2.0001,0;4.4124,-1.2386,0;4.2098,.7511,0;5.306,-.1425,0;3.2763,-7.8668,0;2.3266,-7.5536,0;4.3111,-.2438,0;0,2.0104,0;2.6515,.4026,0;1.7328,-.0038,0;4.2259,-8.1801,0;.5549,-3.3142,0;1.0928,-1.6678,0;2.2497,-2.9569,0;6.1352,-8.8098,0;1.3769,-7.2404,0;-2.1589,-5.1617,0;-1.8496,-6.6346,0;-1.0405,-4.1624,0;-.4194,-7.109,0;0,-.5,0;2.0889,-4.2695,0;2.3981,-5.7433,0;-1.3001,.2469,0;3.0187,-1.668,0;1.3012,1.7514,0;4.5769,-7.2032,0;5.2064,-7.0714,0;4.3544,-9.6545,0;3.9269,-9.174,0;5.9955,-7.3319,0;6.4244,-7.8097,0;5.7727,-9.7857,0;5.1437,-9.9146,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.9149,-1.2893,0;4.9098,-1.188,0;4.463,-1.7361,0;4.7072,.8017,0;3.7124,.7005,0;4.1592,1.2485,0;5.2553,.3549,0;5.3566,-.6399,0;5.8034,-.0918,0;3.4329,-7.392,0;3.1196,-8.3417,0;2.17,-8.0284,0;2.4832,-7.0787,0;.0796,-3.1589,0;.6175,-1.5125,0;

Duplicates CHEMBL104991_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.sdf

Formula	C₃₀H₃₆N₆O₃
MW	528.65
InChIKey	RIECGSRTVPSRCE-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.4653
PSA	93.54
MR	158.131
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.69864
PM7_Total_Energy_ev	-6171.82258
PM7_Electronic_Energy_ev	-60030.00768
PM7_Dipole_Debye	4.94837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.223
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	549.66
PM7_COSMO_Volue_cubic_ang	643.38
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.223
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-4.5375
PM7_Electronigativity_ev	4.5375
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	2.7932310744810747
OPENEYE_Name	1-[5-~{tert}-butyl-2-(6-methyl-3-pyridyl)pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(nc5)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1ccc(nc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI	1/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)/f/h32-33H
InChI_3D	1S/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,8,5,6,7,20,21,28,22,23,29,9,10,16,13,11,12,14,15,17,18,19,30,31,35,36,32,34,33,37,38,39/E:(2,3,4)(13,14)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;d5;;;d3;d4s11;s5d10;d6s11;d7s12;s8;s9;d9;;;;s20;s21;s16;;;;;s28;s17s25s26s27;s10d16;d17;s13s18s32;s20s21s28;s14s19;s18s19;d19;s22s23;s15s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s35;s36;/rC:-1.6838,-5.3177,0;-1.4765,-6.3018,0;-.9372,-4.6517,0;-.5225,-6.6198,0;;1.7168,-4.6034,0;1.9229,-5.5878,0;-.8675,.4975,0;2.8161,-1.2109,0;.8675,1.5027,0;.016,-4.9596,0;.222,-5.9439,0;.8675,.4975,0;.7612,-4.2927,0;1.1733,-6.2613,0;-.8675,1.5027,0;3.3162,-.345,0;1.8371,-.9999,0;1.2991,-2.6463,0;4.9701,-7.512,0;4.4267,-9.1597,0;5.9247,-7.8269,0;5.3813,-9.4746,0;-1.735,2.0001,0;4.4124,-1.2386,0;4.2098,.7511,0;5.306,-.1425,0;3.2763,-7.8668,0;2.3266,-7.5536,0;4.3111,-.2438,0;0,2.0104,0;2.6515,.4026,0;1.7328,-.0038,0;4.2259,-8.1801,0;.5549,-3.3142,0;1.0928,-1.6678,0;2.2497,-2.9569,0;6.1352,-8.8098,0;1.3769,-7.2404,0;-2.1589,-5.1617,0;-1.8496,-6.6346,0;-1.0405,-4.1624,0;-.4194,-7.109,0;0,-.5,0;2.0889,-4.2695,0;2.3981,-5.7433,0;-1.3001,.2469,0;3.0187,-1.668,0;1.3012,1.7514,0;4.5769,-7.2032,0;5.2064,-7.0714,0;4.3544,-9.6545,0;3.9269,-9.174,0;5.9955,-7.3319,0;6.4244,-7.8097,0;5.7727,-9.7857,0;5.1437,-9.9146,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;3.9149,-1.2893,0;4.9098,-1.188,0;4.463,-1.7361,0;4.7072,.8017,0;3.7124,.7005,0;4.1592,1.2485,0;5.2553,.3549,0;5.3566,-.6399,0;5.8034,-.0918,0;3.4329,-7.392,0;3.1196,-8.3417,0;2.17,-8.0284,0;2.4832,-7.0787,0;.0796,-3.1589,0;.6175,-1.5125,0;
Duplicates	CHEMBL104991_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p0.sdf