CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104749_p0 (4941)

Formula C₂₅H₃₃N₅O₃

MW 451.57

InChIKey DYRRBMLFLLRLKB-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.3097

PSA 80.65

MR 135.295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.83138

PM7_Total_Energy_ev -5331.3734

PM7_Electronic_Energy_ev -47969.2356

PM7_Dipole_Debye 3.45604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 477.39

PM7_COSMO_Volue_cubic_ang 555.92

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 2.7353996271186443

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

SMILES c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4C)C(C)(C)C

Canonical_SMILES O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1

InChI 1/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/f/h26-27H

InChI_3D 1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,23,17,18,24,7,8,9,10,11,12,13,14,25,29,30,26,27,28,31,32,33/E:(1,2,3)(11,12)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d5s8;d6s9;s7;d7;;;;s15;s16;;;;;;s23;s12s19s20s21;d12;s13s22s26;s15s16s23;s10s14;s13s14;d14;s17s18;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:1.864,-5.7199,0;1.3635,-4.8476,0;2.8646,-5.7197,0;1.8636,-3.9752,0;4.8768,-3.9886,0;4.3752,-3.117,0;4.7634,-10.5354,0;3.3707,-4.8554,0;2.8691,-3.9837,0;4.3708,-4.8567,0;3.3675,-3.1135,0;4.0175,-11.2014,0;4.3575,-9.6199,0;4.7391,-7.2394,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.193,-12.8386,0;3.2037,-13.0454,0;4.3017,-13.9367,0;2.6941,-8.9754,0;.8675,-2.2475,0;1.8675,-2.2475,0;4.1983,-12.942,0;3.1502,-10.7028,0;3.361,-9.7206,0;.8675,-.4975,0;5.2415,-6.3747,0;5.2367,-8.1068,0;3.7391,-7.2366,0;.8675,1.5129,0;2.8675,-2.2475,0;1.6135,-6.1526,0;.8635,-4.8477,0;3.1133,-6.1535,0;1.6147,-3.5415,0;5.3768,-3.99,0;4.6262,-2.6846,0;5.2521,-10.6408,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.1413,-12.3413,0;5.2447,-13.336,0;5.6903,-12.787,0;3.2554,-13.5427,0;3.152,-12.548,0;2.7064,-13.0971,0;4.799,-13.885,0;3.8044,-13.9883,0;4.3534,-14.434,0;2.3215,-9.3089,0;3.0666,-8.642,0;2.3606,-8.6029,0;.8675,-2.7475,0;.3675,-2.2475,0;1.8675,-1.7475,0;1.8675,-2.7475,0;5.7415,-6.3761,0;5.7367,-8.1082,0;

Duplicates CHEMBL104749_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.sdf

Formula	C₂₅H₃₃N₅O₃
MW	451.57
InChIKey	DYRRBMLFLLRLKB-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.3097
PSA	80.65
MR	135.295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.83138
PM7_Total_Energy_ev	-5331.3734
PM7_Electronic_Energy_ev	-47969.2356
PM7_Dipole_Debye	3.45604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	477.39
PM7_COSMO_Volue_cubic_ang	555.92
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	2.7353996271186443
OPENEYE_Name	1-(5-~{tert}-butyl-2-methyl-pyrazol-3-yl)-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4C)C(C)(C)C
Canonical_SMILES	O=C(Nc1cc(nn1C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI	1/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)/f/h26-27H
InChI_3D	1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,15,16,23,17,18,24,7,8,9,10,11,12,13,14,25,29,30,26,27,28,31,32,33/E:(1,2,3)(11,12)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d5s8;d6s9;s7;d7;;;;s15;s16;;;;;;s23;s12s19s20s21;d12;s13s22s26;s15s16s23;s10s14;s13s14;d14;s17s18;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;s30;/rC:1.864,-5.7199,0;1.3635,-4.8476,0;2.8646,-5.7197,0;1.8636,-3.9752,0;4.8768,-3.9886,0;4.3752,-3.117,0;4.7634,-10.5354,0;3.3707,-4.8554,0;2.8691,-3.9837,0;4.3708,-4.8567,0;3.3675,-3.1135,0;4.0175,-11.2014,0;4.3575,-9.6199,0;4.7391,-7.2394,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.193,-12.8386,0;3.2037,-13.0454,0;4.3017,-13.9367,0;2.6941,-8.9754,0;.8675,-2.2475,0;1.8675,-2.2475,0;4.1983,-12.942,0;3.1502,-10.7028,0;3.361,-9.7206,0;.8675,-.4975,0;5.2415,-6.3747,0;5.2367,-8.1068,0;3.7391,-7.2366,0;.8675,1.5129,0;2.8675,-2.2475,0;1.6135,-6.1526,0;.8635,-4.8477,0;3.1133,-6.1535,0;1.6147,-3.5415,0;5.3768,-3.99,0;4.6262,-2.6846,0;5.2521,-10.6408,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;5.1413,-12.3413,0;5.2447,-13.336,0;5.6903,-12.787,0;3.2554,-13.5427,0;3.152,-12.548,0;2.7064,-13.0971,0;4.799,-13.885,0;3.8044,-13.9883,0;4.3534,-14.434,0;2.3215,-9.3089,0;3.0666,-8.642,0;2.3606,-8.6029,0;.8675,-2.7475,0;.3675,-2.2475,0;1.8675,-1.7475,0;1.8675,-2.7475,0;5.7415,-6.3761,0;5.7367,-8.1082,0;
Duplicates	CHEMBL104749_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104749_p0.sdf