CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192736_p0 (2535160)

Formula C₂₄H₂₉ClF₂N₆O₄

MW 538.98

InChIKey TXDDTUVDXDRFAO-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.17

logP 3.3222

PSA 101.08

MR 135.364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.08284

PM7_Total_Energy_ev -6833.83487

PM7_Electronic_Energy_ev -64157.91558

PM7_Dipole_Debye 7.90569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 495.76

PM7_COSMO_Volue_cubic_ang 604.44

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 2.7809182736758684

OPENEYE_Name ~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{a}~{S})-6,6-difluoro-3,3~{a},5,6~{a}-tetrahydro-2~{H}-furo[3,2-b]furan-3-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]prop-2-enamide

SMILES c1cc(c(cc1Nc2ncc(c(n2)OC3COC4C3OCC4(F)F)Cl)NC(=O)C=C)N(C)CCN(C)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N(CCN(C)C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)F)Cl

InChI 1/C24H29ClF2N6O4/c1-5-19(34)30-16-10-14(6-7-17(16)33(4)9-8-32(2)3)29-23-28-11-15(25)22(31-23)37-18-12-35-21-20(18)36-13-24(21,26)27/h5-7,10-11,18,20-21H,1,8-9,12-13H2,2-4H3,(H,30,34)(H,28,29,31)/f/h29-30H

InChI_3D 1S/C24H29ClF2N6O4/c1-5-19(34)30-16-10-14(6-7-17(16)33(4)9-8-32(2)3)29-23-28-11-15(25)22(31-23)37-18-12-35-21-20(18)36-13-24(21,26)27/h5-7,10-11,18,20-21H,1,8-9,12-13H2,2-4H3,(H,30,34)(H,28,29,31)/t18-,20-,21+/m1/s1

AuxInfo 1/1/N:11,21,22,20,12,1,2,24,23,3,4,14,15,5,8,7,6,18,13,16,17,9,10,19,37,35,36,25,27,28,26,30,29,31,32,33,34/E:(2,3)(26,27)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;;;d11;s12;;;;s16;s14s16;s15s17;;;;;s23;s4d10;d9s10;s5s10;s7s13;s6s20s23;s21s22s24;d13;s14s17;s15s16;s9s18;s19;s19;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:1.7413,3.0064,0;1.7398,4.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;2.6111,4.5077,0;3.4838,4.0091,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7298,2.8794,0;5.8645,3.3806,0;5.8659,4.3806,0;1.7918,-3.1863,0;4.8787,-3.1828,0;3.3394,-2.6835,0;3.3399,-3.6836,0;2.3829,-2.3726,0;4.2912,-3.9922,0;1.7416,6.7564,0;5.2027,8.7617,0;6.071,7.263,0;3.4737,6.759,0;4.339,7.2604,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.0006,4.8819,0;2.6084,6.2577,0;5.2042,7.7617,0;6.7326,4.8794,0;2.3829,-3.9997,0;4.2904,-2.3741,0;.8674,-1.4976,0;5.1575,-4.4918,0;3.8849,-4.906,0;-.8653,-.5012,0;1.3079,2.757,0;1.3068,4.2564,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;1.4203,-3.5209,0;1.4202,-2.8517,0;5.25,-2.8481,0;5.2504,-3.5172,0;3.3393,-2.1835,0;3.3412,-4.1836,0;2.5863,-1.9158,0;1.4923,6.323,0;1.991,7.1898,0;1.3083,7.0058,0;4.7027,8.7609,0;5.7027,8.7624,0;5.202,9.2617,0;6.3204,7.6964,0;5.8217,6.8296,0;6.5044,7.0136,0;3.7243,6.3264,0;3.223,7.1917,0;4.0883,7.693,0;4.5896,6.8277,0;3.0346,1.2513,0;5.0013,5.3819,0;

Duplicates CHEMBL5192736_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.sdf

Formula	C₂₄H₂₉ClF₂N₆O₄
MW	538.98
InChIKey	TXDDTUVDXDRFAO-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.17
logP	3.3222
PSA	101.08
MR	135.364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.08284
PM7_Total_Energy_ev	-6833.83487
PM7_Electronic_Energy_ev	-64157.91558
PM7_Dipole_Debye	7.90569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	495.76
PM7_COSMO_Volue_cubic_ang	604.44
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	2.7809182736758684
OPENEYE_Name	~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{a}~{S})-6,6-difluoro-3,3~{a},5,6~{a}-tetrahydro-2~{H}-furo[3,2-b]furan-3-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2ncc(c(n2)OC3COC4C3OCC4(F)F)Cl)NC(=O)C=C)N(C)CCN(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N(CCN(C)C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OCC2(F)F)Cl
InChI	1/C24H29ClF2N6O4/c1-5-19(34)30-16-10-14(6-7-17(16)33(4)9-8-32(2)3)29-23-28-11-15(25)22(31-23)37-18-12-35-21-20(18)36-13-24(21,26)27/h5-7,10-11,18,20-21H,1,8-9,12-13H2,2-4H3,(H,30,34)(H,28,29,31)/f/h29-30H
InChI_3D	1S/C24H29ClF2N6O4/c1-5-19(34)30-16-10-14(6-7-17(16)33(4)9-8-32(2)3)29-23-28-11-15(25)22(31-23)37-18-12-35-21-20(18)36-13-24(21,26)27/h5-7,10-11,18,20-21H,1,8-9,12-13H2,2-4H3,(H,30,34)(H,28,29,31)/t18-,20-,21+/m1/s1
AuxInfo	1/1/N:11,21,22,20,12,1,2,24,23,3,4,14,15,5,8,7,6,18,13,16,17,9,10,19,37,35,36,25,27,28,26,30,29,31,32,33,34/E:(2,3)(26,27)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;;;d11;s12;;;;s16;s14s16;s15s17;;;;;s23;s4d10;d9s10;s5s10;s7s13;s6s20s23;s21s22s24;d13;s14s17;s15s16;s9s18;s19;s19;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s28;/rC:1.7413,3.0064,0;1.7398,4.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;2.6111,4.5077,0;3.4838,4.0091,0;;.8674,-.4976,0;1.7348,1.0051,0;6.7298,2.8794,0;5.8645,3.3806,0;5.8659,4.3806,0;1.7918,-3.1863,0;4.8787,-3.1828,0;3.3394,-2.6835,0;3.3399,-3.6836,0;2.3829,-2.3726,0;4.2912,-3.9922,0;1.7416,6.7564,0;5.2027,8.7617,0;6.071,7.263,0;3.4737,6.759,0;4.339,7.2604,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.0006,4.8819,0;2.6084,6.2577,0;5.2042,7.7617,0;6.7326,4.8794,0;2.3829,-3.9997,0;4.2904,-2.3741,0;.8674,-1.4976,0;5.1575,-4.4918,0;3.8849,-4.906,0;-.8653,-.5012,0;1.3079,2.757,0;1.3068,4.2564,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;1.4203,-3.5209,0;1.4202,-2.8517,0;5.25,-2.8481,0;5.2504,-3.5172,0;3.3393,-2.1835,0;3.3412,-4.1836,0;2.5863,-1.9158,0;1.4923,6.323,0;1.991,7.1898,0;1.3083,7.0058,0;4.7027,8.7609,0;5.7027,8.7624,0;5.202,9.2617,0;6.3204,7.6964,0;5.8217,6.8296,0;6.5044,7.0136,0;3.7243,6.3264,0;3.223,7.1917,0;4.0883,7.693,0;4.5896,6.8277,0;3.0346,1.2513,0;5.0013,5.3819,0;
Duplicates	CHEMBL5192736_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192736_p0.sdf