CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105248_p0 (5445)

Formula C₂₉H₃₃N₅O₃

MW 499.61

InChIKey BLSGQTZPQMDWPC-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

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 4.14

logP 5.5878

PSA 80.65

MR 150.68

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.29571

PM7_Total_Energy_ev -5822.05842

PM7_Electronic_Energy_ev -54856.10996

PM7_Dipole_Debye 3.1992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 520.23

PM7_COSMO_Volue_cubic_ang 606.57

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -4.5045

PM7_Electronigativity_ev 4.5045

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 2.7520032890275328

OPENEYE_Name 1-(5-isopropyl-2-phenyl-pyrazol-3-yl)-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea

SMILES c1ccc(cc1)n2c(cc(n2)C(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5

Canonical_SMILES O=C(Nc1cc(nn1c1ccccc1)C(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1

InChI 1/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/f/h30-31H

InChI_3D 1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)

AuxInfo 1/1/N:25,26,1,4,5,2,3,8,9,6,7,10,11,21,22,27,23,24,28,12,29,15,13,14,16,18,17,19,20,33,34,30,32,31,35,36,37/E:(1,2)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;d6;d7s13;d8s9;d10s13;d11s14;s12;d12;;;;s21;s22;;;;s27;s18s25s26;d18;s15s19s30;s21s22s27;s16s20;s19s20;d20;s23s24;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;/rC:-8.0077,-6.18,0;.0003,-7.0064,0;.87,-6.5012,0;-7.2682,-5.5067,0;-7.8001,-7.1582,0;-.8661,-6.506,0;.8731,-5.4957,0;-6.3114,-5.8149,0;-6.8432,-7.4663,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-6.0941,-6.7962,0;-1.739,-5.0056,0;.0015,-3.9975,0;-3.828,-8.0496,0;-4.3329,-6.5128,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9867,-8.8695,0;-3.5995,-10.0522,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.7931,-9.4609,0;-4.8283,-8.0571,0;-5.1422,-7.1028,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;-8.4836,-6.0267,0;.001,-7.5064,0;1.3029,-6.7513,0;-7.3741,-5.0181,0;-8.1712,-7.4932,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-5.9417,-5.4783,0;-6.7395,-7.9555,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-3.0452,-6.9424,0;-.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;-2.2824,-8.4663,0;-1.691,-9.2727,0;-1.5835,-8.5738,0;-3.3039,-10.4554,0;-3.8952,-9.649,0;-4.0027,-10.3479,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.4974,-9.8641,0;-2.6022,-6.008,0;-4.7694,-5.264,0;

Duplicates CHEMBL105248_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.sdf

Formula	C₂₉H₃₃N₅O₃
MW	499.61
InChIKey	BLSGQTZPQMDWPC-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
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	4.14
logP	5.5878
PSA	80.65
MR	150.68
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.29571
PM7_Total_Energy_ev	-5822.05842
PM7_Electronic_Energy_ev	-54856.10996
PM7_Dipole_Debye	3.1992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	520.23
PM7_COSMO_Volue_cubic_ang	606.57
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-4.5045
PM7_Electronigativity_ev	4.5045
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	2.7520032890275328
OPENEYE_Name	1-(5-isopropyl-2-phenyl-pyrazol-3-yl)-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc(cc1)n2c(cc(n2)C(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5
Canonical_SMILES	O=C(Nc1cc(nn1c1ccccc1)C(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI	1/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)/f/h30-31H
InChI_3D	1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)
AuxInfo	1/1/N:25,26,1,4,5,2,3,8,9,6,7,10,11,21,22,27,23,24,28,12,29,15,13,14,16,18,17,19,20,33,34,30,32,31,35,36,37/E:(1,2)(4,5)(8,9)(14,15)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;s10;;d6;d7s13;d8s9;d10s13;d11s14;s12;d12;;;;s21;s22;;;;s27;s18s25s26;d18;s15s19s30;s21s22s27;s16s20;s19s20;d20;s23s24;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s34;/rC:-8.0077,-6.18,0;.0003,-7.0064,0;.87,-6.5012,0;-7.2682,-5.5067,0;-7.8001,-7.1582,0;-.8661,-6.506,0;.8731,-5.4957,0;-6.3114,-5.8149,0;-6.8432,-7.4663,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-6.0941,-6.7962,0;-1.739,-5.0056,0;.0015,-3.9975,0;-3.828,-8.0496,0;-4.3329,-6.5128,0;-3.471,-5.0104,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9867,-8.8695,0;-3.5995,-10.0522,0;.8675,-1.4975,0;.8675,-2.4975,0;-2.7931,-9.4609,0;-4.8283,-8.0571,0;-5.1422,-7.1028,0;.8675,-.4975,0;-2.6036,-5.508,0;-4.3356,-5.5128,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;-8.4836,-6.0267,0;.001,-7.5064,0;1.3029,-6.7513,0;-7.3741,-5.0181,0;-8.1712,-7.4932,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-5.9417,-5.4783,0;-6.7395,-7.9555,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-3.0452,-6.9424,0;-.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;-2.2824,-8.4663,0;-1.691,-9.2727,0;-1.5835,-8.5738,0;-3.3039,-10.4554,0;-3.8952,-9.649,0;-4.0027,-10.3479,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.4974,-9.8641,0;-2.6022,-6.008,0;-4.7694,-5.264,0;
Duplicates	CHEMBL105248_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105248_p0.sdf