CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190870_p7 (2533130)

Formula C₂₈H₃₄ClN₆O

MW 506.07

InChIKey VUHLJZXIIOPPCY-MQEUOYGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 5.5256

PSA 74.59

MR 154.089

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.01007

PM7_Total_Energy_ev -5571.47125

PM7_Electronic_Energy_ev -54911.01655

PM7_Dipole_Debye 13.18966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.258

PM7_LUMO_Energy_ev -3.2

PM7_COSMO_Area_square_ang 502.42

PM7_COSMO_Volue_cubic_ang 615.25

PM7_Electron_Affinity_ev 3.2

PM7_Ionization_Energy_ev 11.258

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -7.229

PM7_Electronigativity_ev 7.229

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 6.485286795730951

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

SMILES c1cc(cc(c1c2cnc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC28H34ClN6O/h32-34H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-1.51,-1.8771,0;9.1604,2.069,0;8.5162,2.8414,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;;7.8264,.9564,0;7.1832,1.7295,0;8.8127,1.1308,0;-2.3796,-.3758,0;7.5244,2.6754,0;-3.254,-1.8847,0;1.7348,1.0051,0;3.4668,1.0001,0;7.4803,.0181,0;6.1941,1.5644,0;6.4905,-.1549,0;6.7509,4.957,0;5.4187,3.8459,0;6.1071,5.7289,0;4.7749,4.6177,0;5.8473,.6182,0;9.4535,.3631,0;-2.3796,.6242,0;5.1245,7.313,0;.8674,1.5126,0;1.7348,0,0;6.4035,4.0193,0;5.116,5.563,0;2.6023,1.5026,0;4.3343,1.4976,0;3.464,.0001,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;9.6531,2.1537,0;8.6899,3.3102,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-.4337,1.2538,0;.8674,-.9976,0;7.4791,-.4819,0;7.9724,-.0703,0;6.1974,2.0644,0;5.702,1.6534,0;6.0567,-.4035,0;6.6604,-.6252,0;7.1827,4.705,0;7.0738,5.3388,0;4.9852,3.5967,0;5.5892,3.3758,0;6.5414,5.9768,0;5.9393,6.1999,0;4.3417,4.8673,0;4.4531,4.235,0;5.5246,.2363,0;9.8373,.6835,0;9.0696,.0427,0;9.7738,-.0208,0;-2.8796,.6243,0;-1.8796,.6242,0;-2.3795,1.1242,0;5.6245,7.3106,0;4.6245,7.3155,0;5.127,7.813,0;2.6037,2.0026,0;4.3358,1.9976,0;4.6236,5.6504,0;

Duplicates CHEMBL5190870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.sdf

Formula	C₂₈H₃₄ClN₆O
MW	506.07
InChIKey	VUHLJZXIIOPPCY-MQEUOYGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	5.5256
PSA	74.59
MR	154.089
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.01007
PM7_Total_Energy_ev	-5571.47125
PM7_Electronic_Energy_ev	-54911.01655
PM7_Dipole_Debye	13.18966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.258
PM7_LUMO_Energy_ev	-3.2
PM7_COSMO_Area_square_ang	502.42
PM7_COSMO_Volue_cubic_ang	615.25
PM7_Electron_Affinity_ev	3.2
PM7_Ionization_Energy_ev	11.258
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-7.229
PM7_Electronigativity_ev	7.229
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	6.485286795730951
OPENEYE_Name	1-[5-(4-chloro-2-methyl-phenyl)pyrimidin-2-yl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]urea
SMILES	c1cc(cc(c1c2cnc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC28H34ClN6O/h32-34H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-1.51,-1.8771,0;9.1604,2.069,0;8.5162,2.8414,0;-2.3799,-2.3809,0;-3.2495,-.8796,0;0,1.0051,0;.8674,-.4976,0;-1.5143,-.8771,0;;7.8264,.9564,0;7.1832,1.7295,0;8.8127,1.1308,0;-2.3796,-.3758,0;7.5244,2.6754,0;-3.254,-1.8847,0;1.7348,1.0051,0;3.4668,1.0001,0;7.4803,.0181,0;6.1941,1.5644,0;6.4905,-.1549,0;6.7509,4.957,0;5.4187,3.8459,0;6.1071,5.7289,0;4.7749,4.6177,0;5.8473,.6182,0;9.4535,.3631,0;-2.3796,.6242,0;5.1245,7.313,0;.8674,1.5126,0;1.7348,0,0;6.4035,4.0193,0;5.116,5.563,0;2.6023,1.5026,0;4.3343,1.4976,0;3.464,.0001,0;-4.1193,-2.3859,0;-1.0763,-2.1259,0;9.6531,2.1537,0;8.6899,3.3102,0;-2.3777,-2.8809,0;-3.6821,-.6289,0;-.4337,1.2538,0;.8674,-.9976,0;7.4791,-.4819,0;7.9724,-.0703,0;6.1974,2.0644,0;5.702,1.6534,0;6.0567,-.4035,0;6.6604,-.6252,0;7.1827,4.705,0;7.0738,5.3388,0;4.9852,3.5967,0;5.5892,3.3758,0;6.5414,5.9768,0;5.9393,6.1999,0;4.3417,4.8673,0;4.4531,4.235,0;5.5246,.2363,0;9.8373,.6835,0;9.0696,.0427,0;9.7738,-.0208,0;-2.8796,.6243,0;-1.8796,.6242,0;-2.3795,1.1242,0;5.6245,7.3106,0;4.6245,7.3155,0;5.127,7.813,0;2.6037,2.0026,0;4.3358,1.9976,0;4.6236,5.6504,0;
Duplicates	CHEMBL5190870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190870_p7.sdf