CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190599_s0_p0 (2532836)

Formula C₂₅H₃₁ClN₆O₅

MW 531.01

InChIKey JUKPMIIZNGISMX-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.14

logP 2.2553

PSA 121.31

MR 142.014

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.00683

PM7_Total_Energy_ev -6346.54579

PM7_Electronic_Energy_ev -61716.52302

PM7_Dipole_Debye 8.5878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 500.33

PM7_COSMO_Volue_cubic_ang 617.19

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.4985

PM7_Electronigativity_ev 4.4985

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 2.620969077839658

OPENEYE_Name ~{N}-[5-[[4-[[(3~{R},3~{a}~{S},6~{R},6~{a}~{R})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]-2-[(1~{S},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1N2CCC(C2)N(C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CC[C@@H](C1)N(C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2O)Cl

InChI 1/C25H31ClN6O5/c1-4-21(34)29-17-9-14(5-6-18(17)32-8-7-15(11-32)31(2)3)28-25-27-10-16(26)24(30-25)37-20-13-36-22-19(33)12-35-23(20)22/h4-6,9-10,15,19-20,22-23,33H,1,7-8,11-13H2,2-3H3,(H,29,34)(H,27,28,30)/f/h28-29H

InChI_3D 1S/C25H31ClN6O5/c1-4-21(34)29-17-9-14(5-6-18(17)32-8-7-15(11-32)31(2)3)28-25-27-10-16(26)24(30-25)37-20-13-36-22-19(33)12-35-23(20)22/h4-6,9-10,15,19-20,22-23,33H,1,7-8,11-13H2,2-3H3,(H,29,34)(H,27,28,30)/t15-,19+,20+,22-,23+/m0/s1

AuxInfo 1/1/N:11,24,25,12,2,1,14,15,3,4,16,17,18,6,19,8,7,5,22,23,13,20,21,9,10,37,26,29,30,27,31,28,35,32,33,34,36/E:(2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;s14;;;;s14s16;;s20;s17s20;s18s21;;;s4d10;d9s10;s5s15s16;s6s10;s7s13;s19s24s25;d13;s17s21;s18s20;s22;s9s23;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s29;s30;s35;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6111,4.5077,0;2.6052,2.5026,0;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;2.1029,7.7988,0;1.7993,6.8461,0;3.4191,6.851,0;4.8819,-3.1797,0;1.7951,-3.1817,0;3.1044,7.8019,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;5.4871,7.4336,0;5.1191,9.1261,0;.8674,1.5126,0;1.7348,0,0;2.6084,6.2577,0;2.6023,1.5026,0;5.0006,4.8819,0;4.8145,8.1737,0;6.7326,4.8794,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;1.3068,4.2564,0;1.3079,2.757,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;2.1533,8.2963,0;1.6134,7.9004,0;1.3418,7.0478,0;1.55,6.4127,0;3.6709,6.419,0;3.8749,7.0566,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;3.0503,8.2989,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;5.117,7.0973,0;5.8571,7.7699,0;5.8233,7.0636,0;5.5953,8.9738,0;4.6428,9.2784,0;5.2714,9.6024,0;3.0346,1.2513,0;5.0013,5.3819,0;5.8053,-5.3689,0;

Duplicates CHEMBL5190599_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.sdf

Formula	C₂₅H₃₁ClN₆O₅
MW	531.01
InChIKey	JUKPMIIZNGISMX-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.14
logP	2.2553
PSA	121.31
MR	142.014
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.00683
PM7_Total_Energy_ev	-6346.54579
PM7_Electronic_Energy_ev	-61716.52302
PM7_Dipole_Debye	8.5878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	500.33
PM7_COSMO_Volue_cubic_ang	617.19
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.4985
PM7_Electronigativity_ev	4.4985
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	2.620969077839658
OPENEYE_Name	~{N}-[5-[[4-[[(3~{R},3~{a}~{S},6~{R},6~{a}~{R})-3-hydroxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]-2-[(1~{S},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1N2CCC(C2)N(C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CC[C@@H](C1)N(C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2O)Cl
InChI	1/C25H31ClN6O5/c1-4-21(34)29-17-9-14(5-6-18(17)32-8-7-15(11-32)31(2)3)28-25-27-10-16(26)24(30-25)37-20-13-36-22-19(33)12-35-23(20)22/h4-6,9-10,15,19-20,22-23,33H,1,7-8,11-13H2,2-3H3,(H,29,34)(H,27,28,30)/f/h28-29H
InChI_3D	1S/C25H31ClN6O5/c1-4-21(34)29-17-9-14(5-6-18(17)32-8-7-15(11-32)31(2)3)28-25-27-10-16(26)24(30-25)37-20-13-36-22-19(33)12-35-23(20)22/h4-6,9-10,15,19-20,22-23,33H,1,7-8,11-13H2,2-3H3,(H,29,34)(H,27,28,30)/t15-,19+,20+,22-,23+/m0/s1
AuxInfo	1/1/N:11,24,25,12,2,1,14,15,3,4,16,17,18,6,19,8,7,5,22,23,13,20,21,9,10,37,26,29,30,27,31,28,35,32,33,34,36/E:(2,3)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;s14;;;;s14s16;;s20;s17s20;s18s21;;;s4d10;d9s10;s5s15s16;s6s10;s7s13;s19s24s25;d13;s17s21;s18s20;s22;s9s23;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s29;s30;s35;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6111,4.5077,0;2.6052,2.5026,0;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;2.1029,7.7988,0;1.7993,6.8461,0;3.4191,6.851,0;4.8819,-3.1797,0;1.7951,-3.1817,0;3.1044,7.8019,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;5.4871,7.4336,0;5.1191,9.1261,0;.8674,1.5126,0;1.7348,0,0;2.6084,6.2577,0;2.6023,1.5026,0;5.0006,4.8819,0;4.8145,8.1737,0;6.7326,4.8794,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;1.3068,4.2564,0;1.3079,2.757,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;2.1533,8.2963,0;1.6134,7.9004,0;1.3418,7.0478,0;1.55,6.4127,0;3.6709,6.419,0;3.8749,7.0566,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;3.0503,8.2989,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;5.117,7.0973,0;5.8571,7.7699,0;5.8233,7.0636,0;5.5953,8.9738,0;4.6428,9.2784,0;5.2714,9.6024,0;3.0346,1.2513,0;5.0013,5.3819,0;5.8053,-5.3689,0;
Duplicates	CHEMBL5190599_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p0.sdf