CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190870_p0 (2533129)

Formula C₂₈H₃₃ClN₆O

MW 505.06

InChIKey VUHLJZXIIOPPCY-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 5.3114

PSA 73.39

MR 153.126

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.06165

PM7_Total_Energy_ev -5563.92335

PM7_Electronic_Energy_ev -52771.14519

PM7_Dipole_Debye 4.10643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 520.21

PM7_COSMO_Volue_cubic_ang 614.42

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.6335781584582443

OPENEYE_Name 1-[5-(4-chloro-2-methyl-phenyl)pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea

SMILES c1cc(cc(c1c2cnc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ncc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C28H33ClN6O/c1-18-4-9-26(35-12-10-34(3)11-13-35)25-15-22(6-8-24(18)25)32-28(36)33-27-30-16-20(17-31-27)23-7-5-21(29)14-19(23)2/h4-5,7,9,14,16-17,22H,6,8,10-13,15H2,1-3H3,(H2,30,31,32,33,36)/f/h32-33H

InChI_3D 1S/C28H33ClN6O/c1-18-4-9-26(35-12-10-34(3)11-13-35)25-15-22(6-8-24(18)25)32-28(36)33-27-30-16-20(17-31-27)23-7-5-21(29)14-19(23)2/h4-5,7,9,14,16-17,22H,6,8,10-13,15H2,1-3H3,(H2,30,31,32,33,36)/t22-/m0/s1

AuxInfo 1/1/N:26,27,28,2,4,20,1,18,3,23,24,21,22,5,19,6,7,12,13,9,15,25,8,10,11,14,16,17,36,29,30,34,33,32,31,35/E:(10,11)(12,13)(16,17)(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d6s7s8;;s10;s2d10;s5d8;s3d11;s4d5;;;s10;s11;s18;;;s21;s22;s19s20;s12;s13;;s6d16;d7s16;s14s21s22;s23s24s28;s16s17;s17s25;d17;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;/rC:-1.51,-1.8771,0;.1591,7.2564,0;1.1501,7.4275,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;;.4547,5.5446,0;1.4455,5.7171,0;-.1837,6.3164,0;-2.3796,-.3758,0;1.7982,6.6587,0;-3.254,-1.8847,0;1.7348,1.0051,0;2.6052,2.5026,0;.1106,4.6056,0;2.0921,4.9505,0;.7527,3.8326,0;3.8654,7.896,0;4.1607,6.1865,0;4.8558,8.0671,0;5.1511,6.3576,0;1.7435,4.0051,0;-1.1692,6.1465,0;-2.3796,.6242,0;6.489,7.4689,0;.8674,1.5126,0;1.7348,0,0;3.5227,6.9566,0;5.5036,7.2987,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-.1615,7.6401,0;1.3214,7.8973,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-.4337,1.2538,0;.8674,-.9976,0;-.2123,4.2239,0;-.3216,4.857,0;2.4134,5.3336,0;2.5247,4.6997,0;.9222,3.3623,0;.3186,3.5844,0;3.3731,7.9836,0;3.8667,8.396,0;4.3296,5.7159,0;3.7263,5.9388,0;4.6856,8.5372,0;5.2888,8.3172,0;5.6428,6.2671,0;5.1484,5.8576,0;2.2356,3.9165,0;-1.0843,5.6538,0;-1.2541,6.6393,0;-1.6619,6.0616,0;-2.8796,.6243,0;-1.8796,.6242,0;-2.3795,1.1242,0;6.4039,7.9616,0;6.5741,6.9762,0;6.9817,7.554,0;3.0346,1.2513,0;1.3068,2.7563,0;

Duplicates CHEMBL5190870_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.sdf

Formula	C₂₈H₃₃ClN₆O
MW	505.06
InChIKey	VUHLJZXIIOPPCY-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	5.3114
PSA	73.39
MR	153.126
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.06165
PM7_Total_Energy_ev	-5563.92335
PM7_Electronic_Energy_ev	-52771.14519
PM7_Dipole_Debye	4.10643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	520.21
PM7_COSMO_Volue_cubic_ang	614.42
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.6335781584582443
OPENEYE_Name	1-[5-(4-chloro-2-methyl-phenyl)pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea
SMILES	c1cc(cc(c1c2cnc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ncc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C28H33ClN6O/c1-18-4-9-26(35-12-10-34(3)11-13-35)25-15-22(6-8-24(18)25)32-28(36)33-27-30-16-20(17-31-27)23-7-5-21(29)14-19(23)2/h4-5,7,9,14,16-17,22H,6,8,10-13,15H2,1-3H3,(H2,30,31,32,33,36)/f/h32-33H
InChI_3D	1S/C28H33ClN6O/c1-18-4-9-26(35-12-10-34(3)11-13-35)25-15-22(6-8-24(18)25)32-28(36)33-27-30-16-20(17-31-27)23-7-5-21(29)14-19(23)2/h4-5,7,9,14,16-17,22H,6,8,10-13,15H2,1-3H3,(H2,30,31,32,33,36)/t22-/m0/s1
AuxInfo	1/1/N:26,27,28,2,4,20,1,18,3,23,24,21,22,5,19,6,7,12,13,9,15,25,8,10,11,14,16,17,36,29,30,34,33,32,31,35/E:(10,11)(12,13)(16,17)(30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;;s1;d6s7s8;;s10;s2d10;s5d8;s3d11;s4d5;;;s10;s11;s18;;;s21;s22;s19s20;s12;s13;;s6d16;d7s16;s14s21s22;s23s24s28;s16s17;s17s25;d17;s15;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s33;s34;/rC:-1.51,-1.8771,0;.1591,7.2564,0;1.1501,7.4275,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;;.4547,5.5446,0;1.4455,5.7171,0;-.1837,6.3164,0;-2.3796,-.3758,0;1.7982,6.6587,0;-3.254,-1.8847,0;1.7348,1.0051,0;2.6052,2.5026,0;.1106,4.6056,0;2.0921,4.9505,0;.7527,3.8326,0;3.8654,7.896,0;4.1607,6.1865,0;4.8558,8.0671,0;5.1511,6.3576,0;1.7435,4.0051,0;-1.1692,6.1465,0;-2.3796,.6242,0;6.489,7.4689,0;.8674,1.5126,0;1.7348,0,0;3.5227,6.9566,0;5.5036,7.2987,0;2.6023,1.5026,0;1.7406,3.0051,0;3.4726,3.0001,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;-.1615,7.6401,0;1.3214,7.8973,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-.4337,1.2538,0;.8674,-.9976,0;-.2123,4.2239,0;-.3216,4.857,0;2.4134,5.3336,0;2.5247,4.6997,0;.9222,3.3623,0;.3186,3.5844,0;3.3731,7.9836,0;3.8667,8.396,0;4.3296,5.7159,0;3.7263,5.9388,0;4.6856,8.5372,0;5.2888,8.3172,0;5.6428,6.2671,0;5.1484,5.8576,0;2.2356,3.9165,0;-1.0843,5.6538,0;-1.2541,6.6393,0;-1.6619,6.0616,0;-2.8796,.6243,0;-1.8796,.6242,0;-2.3795,1.1242,0;6.4039,7.9616,0;6.5741,6.9762,0;6.9817,7.554,0;3.0346,1.2513,0;1.3068,2.7563,0;
Duplicates	CHEMBL5190870_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p0.sdf