CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104991_p7 (5188)

Formula C₃₀H₃₇N₆O₃

MW 529.66

InChIKey RIECGSRTVPSRCE-DVHWDBCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 5.6795

PSA 94.74

MR 159.094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.7375

PM7_Total_Energy_ev -6179.15996

PM7_Electronic_Energy_ev -60379.50662

PM7_Dipole_Debye 33.52288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 553.42

PM7_COSMO_Volue_cubic_ang 649.55

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 6.302

PM7_Global_Hardness_ev 3.151

PM7_Global_Softness_ev 0.317359568390987

PM7_Chemical_Potential_ev -7.149

PM7_Electronigativity_ev 7.149

PM7_Back_Donation_Energy_ev -0.78775

PM7_Electrophilicity_ev 8.109838305299904

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

SMILES c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(nc5)C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1c1ccc(nc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1

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)/p+1/fC30H37N6O3/h32-33,35H/q+1

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)/p+1

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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;5.9376,-8.3806,0;4.4631,-9.2949,0;6.4673,-9.2349,0;4.9928,-10.1492,0;-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;4.9382,-8.415,0;.5549,-3.3142,0;1.0928,-1.6678,0;2.2497,-2.9569,0;5.9976,-10.1236,0;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;5.8344,-7.8914,0;6.4017,-8.1945,0;4.09,-9.6279,0;4.0707,-8.985,0;6.8394,-8.9009,0;6.8615,-9.5426,0;5.0931,-10.6391,0;4.5282,-10.334,0;-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;5.009,-7.92,0;

Duplicates CHEMBL104991_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.sdf

Formula	C₃₀H₃₇N₆O₃
MW	529.66
InChIKey	RIECGSRTVPSRCE-DVHWDBCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	5.6795
PSA	94.74
MR	159.094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.7375
PM7_Total_Energy_ev	-6179.15996
PM7_Electronic_Energy_ev	-60379.50662
PM7_Dipole_Debye	33.52288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	553.42
PM7_COSMO_Volue_cubic_ang	649.55
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	6.302
PM7_Global_Hardness_ev	3.151
PM7_Global_Softness_ev	0.317359568390987
PM7_Chemical_Potential_ev	-7.149
PM7_Electronigativity_ev	7.149
PM7_Back_Donation_Energy_ev	-0.78775
PM7_Electrophilicity_ev	8.109838305299904
OPENEYE_Name	1-[5-~{tert}-butyl-2-(6-methyl-3-pyridyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ium-4-ylethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCC[NH+]3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(nc5)C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1c1ccc(nc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCC[NH+]1CCOCC1
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)/p+1/fC30H37N6O3/h32-33,35H/q+1
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)/p+1
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:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/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;5.9376,-8.3806,0;4.4631,-9.2949,0;6.4673,-9.2349,0;4.9928,-10.1492,0;-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;4.9382,-8.415,0;.5549,-3.3142,0;1.0928,-1.6678,0;2.2497,-2.9569,0;5.9976,-10.1236,0;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;5.8344,-7.8914,0;6.4017,-8.1945,0;4.09,-9.6279,0;4.0707,-8.985,0;6.8394,-8.9009,0;6.8615,-9.5426,0;5.0931,-10.6391,0;4.5282,-10.334,0;-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;5.009,-7.92,0;
Duplicates	CHEMBL104991_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104991_p7.sdf