CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197399_p7 (2540269)

Formula C₂₉H₃₈F₂N₇O₄

MW 586.66

InChIKey DUWMMEBOVLTYRR-PPJPLRSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 3.9424

PSA 98.54

MR 165.696

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.84853

PM7_Total_Energy_ev -7481.11269

PM7_Electronic_Energy_ev -67979.87767

PM7_Dipole_Debye 45.50556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -3.788

PM7_COSMO_Area_square_ang 597.09

PM7_COSMO_Volue_cubic_ang 689.88

PM7_Electron_Affinity_ev 3.788

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 5.585

PM7_Global_Hardness_ev 2.7925

PM7_Global_Softness_ev 0.35810205908683973

PM7_Chemical_Potential_ev -6.5805

PM7_Electronigativity_ev 6.5805

PM7_Back_Donation_Energy_ev -0.698125

PM7_Electrophilicity_ev 7.753443196060878

OPENEYE_Name 5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[5-methoxy-6-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine

SMILES c1c(cnc(c1OC)N2CCC(CC2)N3CC[NH+](CC3)C)Nc4ncc(cn4)OCc5c(c(cc(c5F)OC)OC)F

Canonical_SMILES COc1cc(cnc1N1CCC(CC1)N1CC[N@H+](CC1)C)Nc1ncc(cn1)OCc1c(F)c(OC)cc(c1F)OC

InChI 1/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35)/p+1/fC29H38F2N7O4/h35-36H/q+1

InChI_3D 1S/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35)/p+1

AuxInfo 1/1/N:25,27,28,26,16,17,18,19,22,23,20,21,1,2,3,4,5,29,7,24,11,6,9,10,8,12,13,14,15,41,42,30,31,32,36,35,34,33,38,39,37,40/E:(2,3)(5,6)(7,8)(9,10)(11,12)(16,17)(23,24)(26,27)(30,31)(33,34)(39,40)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;s1;d2;s2;d4s5;d6s9;s6d10;d8;;;;s16;s17;;;s20;s21;s16s17;;;;;s6;d3s14;s4d15;d5s15;s14s18s19;s20s21s24;s22s23s25;s7s15;s8s26;s9s27;s10s28;s11s29;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s35;/rC:;-5.1754,-6.0233,0;-.8675,1.5027,0;-2.5922,-2.5099,0;-.8572,-2.5025,0;-3.4402,-5.0185,0;-.8675,.4975,0;.8675,.4975,0;-5.1753,-5.0233,0;-4.3035,-6.5235,0;-1.7196,-3.0087,0;-4.3121,-4.5184,0;-3.4315,-6.0236,0;.8675,1.5027,0;-1.7313,-1.0038,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;5.0699,4.8094,0;3.4421,5.4091,0;5.4174,5.7525,0;3.7895,6.3522,0;3.479,3.0002,0;6.2995,7.3947,0;1.7313,-1.0038,0;-6.9073,-5.0281,0;-3.4377,-8.0236,0;-2.577,-4.5136,0;0,2.0104,0;-2.6024,-1.505,0;-.8587,-1.5025,0;1.735,2.0001,0;4.084,4.6423,0;4.7789,6.5286,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.0427,-4.5257,0;-4.3037,-7.5235,0;-1.7139,-4.0086,0;-4.3163,-3.5184,0;-2.5641,-6.5212,0;0,-.5,0;-5.6081,-6.2739,0;-1.3012,1.7514,0;-3.0234,-2.763,0;-.4231,-2.7506,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;5.067,4.3094,0;5.5619,4.7202,0;3.0098,5.6604,0;3.1199,5.0267,0;5.8489,5.5,0;5.7417,6.133,0;3.7896,6.8522,0;3.2973,6.44,0;3.9712,2.9124,0;6.547,6.9602,0;6.0521,7.8292,0;6.734,7.6422,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-6.6561,-5.4604,0;-7.1585,-4.5958,0;-7.3397,-5.2793,0;-3.1877,-7.5907,0;-3.6878,-8.4566,0;-3.0048,-8.2737,0;-2.3246,-4.9452,0;-2.8295,-4.082,0;-2.1662,.2456,0;4.6088,6.9988,0;

Duplicates CHEMBL5197399_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.sdf

Formula	C₂₉H₃₈F₂N₇O₄
MW	586.66
InChIKey	DUWMMEBOVLTYRR-PPJPLRSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	3.9424
PSA	98.54
MR	165.696
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.84853
PM7_Total_Energy_ev	-7481.11269
PM7_Electronic_Energy_ev	-67979.87767
PM7_Dipole_Debye	45.50556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-3.788
PM7_COSMO_Area_square_ang	597.09
PM7_COSMO_Volue_cubic_ang	689.88
PM7_Electron_Affinity_ev	3.788
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	5.585
PM7_Global_Hardness_ev	2.7925
PM7_Global_Softness_ev	0.35810205908683973
PM7_Chemical_Potential_ev	-6.5805
PM7_Electronigativity_ev	6.5805
PM7_Back_Donation_Energy_ev	-0.698125
PM7_Electrophilicity_ev	7.753443196060878
OPENEYE_Name	5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[5-methoxy-6-[4-(4-methylpiperazin-4-ium-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine
SMILES	c1c(cnc(c1OC)N2CCC(CC2)N3CC[NH+](CC3)C)Nc4ncc(cn4)OCc5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	COc1cc(cnc1N1CCC(CC1)N1CC[N@H+](CC1)C)Nc1ncc(cn1)OCc1c(F)c(OC)cc(c1F)OC
InChI	1/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35)/p+1/fC29H38F2N7O4/h35-36H/q+1
InChI_3D	1S/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35)/p+1
AuxInfo	1/1/N:25,27,28,26,16,17,18,19,22,23,20,21,1,2,3,4,5,29,7,24,11,6,9,10,8,12,13,14,15,41,42,30,31,32,36,35,34,33,38,39,37,40/E:(2,3)(5,6)(7,8)(9,10)(11,12)(16,17)(23,24)(26,27)(30,31)(33,34)(39,40)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;s1;d2;s2;d4s5;d6s9;s6d10;d8;;;;s16;s17;;;s20;s21;s16s17;;;;;s6;d3s14;s4d15;d5s15;s14s18s19;s20s21s24;s22s23s25;s7s15;s8s26;s9s27;s10s28;s11s29;s12;s13;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s35;/rC:;-5.1754,-6.0233,0;-.8675,1.5027,0;-2.5922,-2.5099,0;-.8572,-2.5025,0;-3.4402,-5.0185,0;-.8675,.4975,0;.8675,.4975,0;-5.1753,-5.0233,0;-4.3035,-6.5235,0;-1.7196,-3.0087,0;-4.3121,-4.5184,0;-3.4315,-6.0236,0;.8675,1.5027,0;-1.7313,-1.0038,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;5.0699,4.8094,0;3.4421,5.4091,0;5.4174,5.7525,0;3.7895,6.3522,0;3.479,3.0002,0;6.2995,7.3947,0;1.7313,-1.0038,0;-6.9073,-5.0281,0;-3.4377,-8.0236,0;-2.577,-4.5136,0;0,2.0104,0;-2.6024,-1.505,0;-.8587,-1.5025,0;1.735,2.0001,0;4.084,4.6423,0;4.7789,6.5286,0;-1.7328,-.0038,0;1.7328,-.0038,0;-6.0427,-4.5257,0;-4.3037,-7.5235,0;-1.7139,-4.0086,0;-4.3163,-3.5184,0;-2.5641,-6.5212,0;0,-.5,0;-5.6081,-6.2739,0;-1.3012,1.7514,0;-3.0234,-2.763,0;-.4231,-2.7506,0;3.9715,2.0865,0;3.649,1.53,0;2.296,3.8896,0;2.9392,3.8867,0;2.928,1.1168,0;2.2859,1.1168,0;1.2509,2.9218,0;1.5752,3.4759,0;5.067,4.3094,0;5.5619,4.7202,0;3.0098,5.6604,0;3.1199,5.0267,0;5.8489,5.5,0;5.7417,6.133,0;3.7896,6.8522,0;3.2973,6.44,0;3.9712,2.9124,0;6.547,6.9602,0;6.0521,7.8292,0;6.734,7.6422,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-6.6561,-5.4604,0;-7.1585,-4.5958,0;-7.3397,-5.2793,0;-3.1877,-7.5907,0;-3.6878,-8.4566,0;-3.0048,-8.2737,0;-2.3246,-4.9452,0;-2.8295,-4.082,0;-2.1662,.2456,0;4.6088,6.9988,0;
Duplicates	CHEMBL5197399_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p7.sdf