CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106115_p0 (6416)

Formula C₃₄H₄₄N₆O₃

MW 584.76

InChIKey ODYQQLBOZJWPOI-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.1

logP 6.1319

PSA 83.89

MR 177.812

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.91159

PM7_Total_Energy_ev -6771.16555

PM7_Electronic_Energy_ev -72300.79497

PM7_Dipole_Debye 3.69999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.168

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 600.73

PM7_COSMO_Volue_cubic_ang 745.97

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.168

PM7_Energy_Gap_ev 7.365

PM7_Global_Hardness_ev 3.6825

PM7_Global_Softness_ev 0.27155465037338766

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.920625

PM7_Electrophilicity_ev 2.731800441276307

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

SMILES c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(c(c5)CN(C)C)C)C(C)(C)C

Canonical_SMILES CN(Cc1cc(ccc1C)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)C(C)(C)C)C

InChI 1/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/f/h35-36H

InChI_3D 1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)

AuxInfo 1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,21,22,32,23,24,33,9,10,31,13,14,15,11,12,16,17,18,19,20,34,38,39,35,40,37,36,41,42,43/E:(2,3,4)(5,6)(15,16)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;;d3;d4s11;s5;s9d13;s6d9;d7s11;d8s12;s10;d10;;;;s21;s22;s13;;;;;;s14;;s32;s18s26s27s28;d18;s15s19s35;s21s22s32;s16s20;s19s20;s29s30s31;d20;s23s24;s17s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;/rC:.0003,-7.0064,0;.87,-6.5012,0;-.8661,-6.506,0;.8731,-5.4957,0;-7.2682,-5.5067,0;-6.3114,-5.8149,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-6.8432,-7.4663,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-8.0077,-6.18,0;-7.8001,-7.1582,0;-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;-8.9595,-5.8734,0;-3.5995,-10.0522,0;-1.9867,-8.8695,0;-2.2018,-10.2673,0;-9.0758,-9.4761,0;-10.2362,-8.1902,0;-8.5424,-7.8282,0;.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;-9.2848,-8.4982,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;.001,-7.5064,0;1.3029,-6.7513,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-7.3741,-5.0181,0;-5.9417,-5.4783,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-6.7395,-7.9555,0;-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;-8.8063,-5.3975,0;-9.1128,-6.3493,0;-9.4355,-5.7201,0;-3.8952,-9.649,0;-3.3039,-10.4554,0;-4.0027,-10.3479,0;-1.691,-9.2727,0;-2.2824,-8.4663,0;-1.5835,-8.5738,0;-1.7986,-9.9716,0;-2.605,-10.563,0;-1.9061,-10.6705,0;-9.5647,-9.5806,0;-8.5868,-9.3716,0;-8.9713,-9.965,0;-10.3902,-8.6659,0;-10.0823,-7.7145,0;-10.7119,-8.0363,0;-8.8774,-7.457,0;-8.2074,-8.1994,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6022,-6.008,0;-4.7694,-5.264,0;

Duplicates CHEMBL106115_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.sdf

Formula	C₃₄H₄₄N₆O₃
MW	584.76
InChIKey	ODYQQLBOZJWPOI-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.1
logP	6.1319
PSA	83.89
MR	177.812
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.91159
PM7_Total_Energy_ev	-6771.16555
PM7_Electronic_Energy_ev	-72300.79497
PM7_Dipole_Debye	3.69999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.168
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	600.73
PM7_COSMO_Volue_cubic_ang	745.97
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.168
PM7_Energy_Gap_ev	7.365
PM7_Global_Hardness_ev	3.6825
PM7_Global_Softness_ev	0.27155465037338766
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.920625
PM7_Electrophilicity_ev	2.731800441276307
OPENEYE_Name	1-[5-~{tert}-butyl-2-[3-[(dimethylamino)methyl]-4-methyl-phenyl]pyrazol-3-yl]-3-[4-(2-morpholinoethoxy)-1-naphthyl]urea
SMILES	c1ccc2c(c1)c(ccc2OCCN3CCOCC3)NC(=O)Nc4cc(nn4c5ccc(c(c5)CN(C)C)C)C(C)(C)C
Canonical_SMILES	CN(Cc1cc(ccc1C)n1nc(cc1NC(=O)Nc1ccc(c2c1cccc2)OCCN1CCOCC1)C(C)(C)C)C
InChI	1/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)/f/h35-36H
InChI_3D	1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)
AuxInfo	1/1/N:25,26,27,28,29,30,1,2,3,4,5,6,7,8,21,22,32,23,24,33,9,10,31,13,14,15,11,12,16,17,18,19,20,34,38,39,35,40,37,36,41,42,43/E:(2,3,4)(5,6)(15,16)(18,19)/F:m/E:m/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;;d3;d4s11;s5;s9d13;s6d9;d7s11;d8s12;s10;d10;;;;s21;s22;s13;;;;;;s14;;s32;s18s26s27s28;d18;s15s19s35;s21s22s32;s16s20;s19s20;s29s30s31;d20;s23s24;s17s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s38;s39;/rC:.0003,-7.0064,0;.87,-6.5012,0;-.8661,-6.506,0;.8731,-5.4957,0;-7.2682,-5.5067,0;-6.3114,-5.8149,0;-1.7432,-4.0007,0;-.8729,-3.4967,0;-6.8432,-7.4663,0;-3.5203,-7.0982,0;-.8722,-5.5044,0;-.002,-5.0003,0;-8.0077,-6.18,0;-7.8001,-7.1582,0;-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;-8.9595,-5.8734,0;-3.5995,-10.0522,0;-1.9867,-8.8695,0;-2.2018,-10.2673,0;-9.0758,-9.4761,0;-10.2362,-8.1902,0;-8.5424,-7.8282,0;.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;-9.2848,-8.4982,0;-3.4738,-4.0104,0;.8675,1.5129,0;.8675,-3.4975,0;.001,-7.5064,0;1.3029,-6.7513,0;-1.2983,-6.7573,0;1.3054,-5.2446,0;-7.3741,-5.0181,0;-5.9417,-5.4783,0;-2.1769,-3.7519,0;-.8741,-2.9967,0;-6.7395,-7.9555,0;-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;-8.8063,-5.3975,0;-9.1128,-6.3493,0;-9.4355,-5.7201,0;-3.8952,-9.649,0;-3.3039,-10.4554,0;-4.0027,-10.3479,0;-1.691,-9.2727,0;-2.2824,-8.4663,0;-1.5835,-8.5738,0;-1.7986,-9.9716,0;-2.605,-10.563,0;-1.9061,-10.6705,0;-9.5647,-9.5806,0;-8.5868,-9.3716,0;-8.9713,-9.965,0;-10.3902,-8.6659,0;-10.0823,-7.7145,0;-10.7119,-8.0363,0;-8.8774,-7.457,0;-8.2074,-8.1994,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;-2.6022,-6.008,0;-4.7694,-5.264,0;
Duplicates	CHEMBL106115_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106115_p0.sdf