CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190599_s0_p7 (2532837)

Formula C₂₅H₃₂ClN₆O₅

MW 532.02

InChIKey JUKPMIIZNGISMX-FONDYGFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.14

logP 0.8382

PSA 122.51

MR 143.272

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.39339

PM7_Total_Energy_ev -6353.51467

PM7_Electronic_Energy_ev -62122.21609

PM7_Dipole_Debye 41.73492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.474

PM7_LUMO_Energy_ev -4.194

PM7_COSMO_Area_square_ang 501.81

PM7_COSMO_Volue_cubic_ang 621.74

PM7_Electron_Affinity_ev 4.194

PM7_Ionization_Energy_ev 10.474

PM7_Energy_Gap_ev 6.28

PM7_Global_Hardness_ev 3.14

PM7_Global_Softness_ev 0.3184713375796178

PM7_Chemical_Potential_ev -7.334

PM7_Electronigativity_ev 7.334

PM7_Back_Donation_Energy_ev -0.785

PM7_Electrophilicity_ev 8.5648974522293

OPENEYE_Name [(1~{S},3~{S})-1-[4-[[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-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-dimethyl-ammonium

SMILES c1cc(cc(c1N2CCC(C2)[NH+](C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CC[C@@H](C1)[NH+](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)/p+1/fC25H32ClN6O5/h28-29,31H/q+1

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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:4.3278,-.5062,0;3.4654,.0001,0;4.3395,1.4989,0;0,1.0051,0;5.2005,-.0074,0;3.4668,1.0001,0;5.2108,.9977,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9559,3.9902,0;6.9515,2.9902,0;6.0833,2.4939,0;8.294,-1.2402,0;7.6272,-.495,0;6.8093,-1.8931,0;-3.1471,-3.1797,0;-.0603,-3.1817,0;7.7883,-2.1046,0;-1.5993,-3.6818,0;-1.5994,-2.6817,0;-2.5556,-3.9931,0;-.6481,-2.3726,0;8.1903,-4.0796,0;6.9276,-4.7164,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;2.6023,1.5026,0;6.079,1.4939,0;7.2406,-3.7667,0;5.2195,2.9977,0;-2.5564,-2.366,0;-.6482,-3.9907,0;-4.0708,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3249,-1.0062,0;3.0313,-.2481,0;4.3402,1.9989,0;-.4337,1.2538,0;7.39,4.2383,0;6.5239,4.242,0;7.3834,2.7383,0;8.6971,-1.536,0;8.6301,-.8699,0;8.0333,-.2032,0;7.3804,-.0602,0;6.3093,-1.8907,0;6.755,-2.3901,0;-3.5189,-2.8453,0;-3.5186,-3.5145,0;.3112,-3.5163,0;.3113,-2.8471,0;8.244,-2.3102,0;-1.5991,-4.1818,0;-1.5983,-2.1817,0;-2.352,-4.4498,0;-.8515,-1.9158,0;8.0339,-4.5545,0;8.3468,-3.6047,0;8.6652,-4.2361,0;6.4527,-4.5599,0;7.4025,-4.8729,0;6.7711,-5.1913,0;2.6037,2.0026,0;6.5109,1.2421,0;-4.0705,-5.3689,0;6.7657,-3.6102,0;

Duplicates CHEMBL5190599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.sdf

Formula	C₂₅H₃₂ClN₆O₅
MW	532.02
InChIKey	JUKPMIIZNGISMX-FONDYGFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.14
logP	0.8382
PSA	122.51
MR	143.272
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.39339
PM7_Total_Energy_ev	-6353.51467
PM7_Electronic_Energy_ev	-62122.21609
PM7_Dipole_Debye	41.73492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.474
PM7_LUMO_Energy_ev	-4.194
PM7_COSMO_Area_square_ang	501.81
PM7_COSMO_Volue_cubic_ang	621.74
PM7_Electron_Affinity_ev	4.194
PM7_Ionization_Energy_ev	10.474
PM7_Energy_Gap_ev	6.28
PM7_Global_Hardness_ev	3.14
PM7_Global_Softness_ev	0.3184713375796178
PM7_Chemical_Potential_ev	-7.334
PM7_Electronigativity_ev	7.334
PM7_Back_Donation_Energy_ev	-0.785
PM7_Electrophilicity_ev	8.5648974522293
OPENEYE_Name	[(1~{S},3~{S})-1-[4-[[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-(prop-2-enoylamino)phenyl]pyrrolidin-3-yl]-dimethyl-ammonium
SMILES	c1cc(cc(c1N2CCC(C2)[NH+](C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CC[C@@H](C1)[NH+](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)/p+1/fC25H32ClN6O5/h28-29,31H/q+1
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)/p+1/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:4.3278,-.5062,0;3.4654,.0001,0;4.3395,1.4989,0;0,1.0051,0;5.2005,-.0074,0;3.4668,1.0001,0;5.2108,.9977,0;;.8674,-.4976,0;1.7348,1.0051,0;6.9559,3.9902,0;6.9515,2.9902,0;6.0833,2.4939,0;8.294,-1.2402,0;7.6272,-.495,0;6.8093,-1.8931,0;-3.1471,-3.1797,0;-.0603,-3.1817,0;7.7883,-2.1046,0;-1.5993,-3.6818,0;-1.5994,-2.6817,0;-2.5556,-3.9931,0;-.6481,-2.3726,0;8.1903,-4.0796,0;6.9276,-4.7164,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;2.6023,1.5026,0;6.079,1.4939,0;7.2406,-3.7667,0;5.2195,2.9977,0;-2.5564,-2.366,0;-.6482,-3.9907,0;-4.0708,-4.8689,0;.8674,-1.4976,0;-.8653,-.5012,0;4.3249,-1.0062,0;3.0313,-.2481,0;4.3402,1.9989,0;-.4337,1.2538,0;7.39,4.2383,0;6.5239,4.242,0;7.3834,2.7383,0;8.6971,-1.536,0;8.6301,-.8699,0;8.0333,-.2032,0;7.3804,-.0602,0;6.3093,-1.8907,0;6.755,-2.3901,0;-3.5189,-2.8453,0;-3.5186,-3.5145,0;.3112,-3.5163,0;.3113,-2.8471,0;8.244,-2.3102,0;-1.5991,-4.1818,0;-1.5983,-2.1817,0;-2.352,-4.4498,0;-.8515,-1.9158,0;8.0339,-4.5545,0;8.3468,-3.6047,0;8.6652,-4.2361,0;6.4527,-4.5599,0;7.4025,-4.8729,0;6.7711,-5.1913,0;2.6037,2.0026,0;6.5109,1.2421,0;-4.0705,-5.3689,0;6.7657,-3.6102,0;
Duplicates	CHEMBL5190599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190599_s0_p7.sdf