CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197399_p0 (2540268)

Formula C₂₉H₃₇F₂N₇O₄

MW 585.66

InChIKey DUWMMEBOVLTYRR-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 3.7282

PSA 97.34

MR 164.734

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.13494

PM7_Total_Energy_ev -7473.81781

PM7_Electronic_Energy_ev -67516.33456

PM7_Dipole_Debye 9.24665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.682

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 595.71

PM7_COSMO_Volue_cubic_ang 689.65

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 7.682

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -4.2655

PM7_Electronigativity_ev 4.2655

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 2.662738218937509

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

SMILES c1c(cnc(c1OC)N2CCC(CC2)N3CCN(CC3)C)Nc4ncc(cn4)OCc5c(c(cc(c5F)OC)OC)F

Canonical_SMILES COc1cc(cnc1N1CCC(CC1)N1CCN(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)/f/h35H

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)

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:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6159,3.5053,0;3.479,2.0002,0;1.7439,3.0052,0;2.607,1.5001,0;4.801,1.8833,0;5.1057,3.5911,0;5.7905,1.7068,0;6.0951,3.4146,0;3.479,3.0002,0;7.4269,2.296,0;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;4.4635,2.8246,0;6.4424,2.4716,0;-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;2.9392,3.8867,0;2.296,3.8896,0;3.649,1.53,0;3.9715,2.0865,0;1.5752,3.4759,0;1.2509,2.9218,0;2.2859,1.1168,0;2.928,1.1168,0;4.3083,1.7984,0;4.7996,1.3833,0;5.2772,4.0608,0;4.6727,3.8412,0;5.6177,1.2376,0;6.2221,1.4543,0;6.5874,3.5024,0;6.0952,3.9146,0;3.6519,3.4694,0;7.3391,1.8038,0;7.5147,2.7882,0;7.9191,2.2082,0;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;

Duplicates CHEMBL5197399_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.sdf

Formula	C₂₉H₃₇F₂N₇O₄
MW	585.66
InChIKey	DUWMMEBOVLTYRR-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	3.7282
PSA	97.34
MR	164.734
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.13494
PM7_Total_Energy_ev	-7473.81781
PM7_Electronic_Energy_ev	-67516.33456
PM7_Dipole_Debye	9.24665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.682
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	595.71
PM7_COSMO_Volue_cubic_ang	689.65
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	7.682
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-4.2655
PM7_Electronigativity_ev	4.2655
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	2.662738218937509
OPENEYE_Name	5-[(2,6-difluoro-3,5-dimethoxy-phenyl)methoxy]-~{N}-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)-1-piperidyl]-3-pyridyl]pyrimidin-2-amine
SMILES	c1c(cnc(c1OC)N2CCC(CC2)N3CCN(CC3)C)Nc4ncc(cn4)OCc5c(c(cc(c5F)OC)OC)F
Canonical_SMILES	COc1cc(cnc1N1CCC(CC1)N1CCN(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)/f/h35H
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)
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:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.6159,3.5053,0;3.479,2.0002,0;1.7439,3.0052,0;2.607,1.5001,0;4.801,1.8833,0;5.1057,3.5911,0;5.7905,1.7068,0;6.0951,3.4146,0;3.479,3.0002,0;7.4269,2.296,0;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;4.4635,2.8246,0;6.4424,2.4716,0;-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;2.9392,3.8867,0;2.296,3.8896,0;3.649,1.53,0;3.9715,2.0865,0;1.5752,3.4759,0;1.2509,2.9218,0;2.2859,1.1168,0;2.928,1.1168,0;4.3083,1.7984,0;4.7996,1.3833,0;5.2772,4.0608,0;4.6727,3.8412,0;5.6177,1.2376,0;6.2221,1.4543,0;6.5874,3.5024,0;6.0952,3.9146,0;3.6519,3.4694,0;7.3391,1.8038,0;7.5147,2.7882,0;7.9191,2.2082,0;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;
Duplicates	CHEMBL5197399_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197399_p0.sdf