CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185016_p7 (2526770)

Formula C₂₆H₃₄ClN₆O₅

MW 546.05

InChIKey SPCVIFVPSGHXET-RIHOWXLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

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 1.63

logP 1.2283

PSA 122.51

MR 148.079

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.51893

PM7_Total_Energy_ev -6504.57758

PM7_Electronic_Energy_ev -65541.14808

PM7_Dipole_Debye 39.5655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 511.78

PM7_COSMO_Volue_cubic_ang 638.9

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 6.387

PM7_Global_Hardness_ev 3.1935

PM7_Global_Softness_ev 0.3131360576170346

PM7_Chemical_Potential_ev -7.3095

PM7_Electronigativity_ev 7.3095

PM7_Back_Donation_Energy_ev -0.798375

PM7_Electrophilicity_ev 8.365240371066228

OPENEYE_Name [1-[4-[[4-[[(3~{R},3~{a}~{R},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]-4-piperidyl]-dimethyl-ammonium

SMILES c1cc(cc(c1N2CCC(CC2)[NH+](C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)[NH+](C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl

InChI 1/C26H33ClN6O5/c1-4-22(35)30-18-11-15(5-6-19(18)33-9-7-16(8-10-33)32(2)3)29-26-28-12-17(27)25(31-26)38-21-14-37-23-20(34)13-36-24(21)23/h4-6,11-12,16,20-21,23-24,34H,1,7-10,13-14H2,2-3H3,(H,30,35)(H,28,29,31)/p+1/fC26H34ClN6O5/h29-30,32H/q+1

InChI_3D 1S/C26H33ClN6O5/c1-4-22(35)30-18-11-15(5-6-19(18)33-9-7-16(8-10-33)32(2)3)29-26-28-12-17(27)25(31-26)38-21-14-37-23-20(34)13-36-24(21)23/h4-6,11-12,16,20-21,23-24,34H,1,7-10,13-14H2,2-3H3,(H,30,35)(H,28,29,31)/p+1/t20-,21-,23-,24-/m1/s1

AuxInfo 1/1/N:11,25,26,12,2,1,14,15,16,17,3,4,18,19,6,20,8,7,5,23,24,13,21,22,9,10,38,27,30,31,28,32,29,36,33,34,35,37/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;;s14;s15;;;s14s15;;s21;s18s21;s19s22;;;s4d10;d9s10;s5s16s17;s6s10;s7s13;s20s25s26;d13;s18s22;s19s21;s23;s9s24;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s30;s31;s36;s32;/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;3.4736,7.7719,0;1.7386,7.7693,0;3.4752,6.7667,0;1.7402,6.7641,0;4.8819,-3.1797,0;1.7951,-3.1817,0;2.6054,8.2681,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;2.2455,10.2513,0;.8366,10.3738,0;.8674,1.5126,0;1.7348,0,0;2.6084,6.2577,0;2.6023,1.5026,0;5.0006,4.8819,0;1.4798,9.6081,0;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;3.643,8.2424,0;3.9663,7.6863,0;1.2463,7.6822,0;1.5678,8.2392,0;3.9673,6.8553,0;3.6487,6.2978,0;1.568,6.2947,0;1.2478,6.8512,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;2.9258,8.652,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;1.9239,10.6342,0;2.5671,9.8685,0;2.6283,10.5729,0;.4537,10.0522,0;1.2194,10.6954,0;.515,10.7566,0;3.0346,1.2513,0;5.0013,5.3819,0;5.8053,-5.3689,0;1.0969,9.2865,0;

Duplicates CHEMBL5185016_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.sdf

Formula	C₂₆H₃₄ClN₆O₅
MW	546.05
InChIKey	SPCVIFVPSGHXET-RIHOWXLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
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	1.63
logP	1.2283
PSA	122.51
MR	148.079
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.51893
PM7_Total_Energy_ev	-6504.57758
PM7_Electronic_Energy_ev	-65541.14808
PM7_Dipole_Debye	39.5655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	511.78
PM7_COSMO_Volue_cubic_ang	638.9
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	6.387
PM7_Global_Hardness_ev	3.1935
PM7_Global_Softness_ev	0.3131360576170346
PM7_Chemical_Potential_ev	-7.3095
PM7_Electronigativity_ev	7.3095
PM7_Back_Donation_Energy_ev	-0.798375
PM7_Electrophilicity_ev	8.365240371066228
OPENEYE_Name	[1-[4-[[4-[[(3~{R},3~{a}~{R},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]-4-piperidyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1N2CCC(CC2)[NH+](C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)[NH+](C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl
InChI	1/C26H33ClN6O5/c1-4-22(35)30-18-11-15(5-6-19(18)33-9-7-16(8-10-33)32(2)3)29-26-28-12-17(27)25(31-26)38-21-14-37-23-20(34)13-36-24(21)23/h4-6,11-12,16,20-21,23-24,34H,1,7-10,13-14H2,2-3H3,(H,30,35)(H,28,29,31)/p+1/fC26H34ClN6O5/h29-30,32H/q+1
InChI_3D	1S/C26H33ClN6O5/c1-4-22(35)30-18-11-15(5-6-19(18)33-9-7-16(8-10-33)32(2)3)29-26-28-12-17(27)25(31-26)38-21-14-37-23-20(34)13-36-24(21)23/h4-6,11-12,16,20-21,23-24,34H,1,7-10,13-14H2,2-3H3,(H,30,35)(H,28,29,31)/p+1/t20-,21-,23-,24-/m1/s1
AuxInfo	1/1/N:11,25,26,12,2,1,14,15,16,17,3,4,18,19,6,20,8,7,5,23,24,13,21,22,9,10,38,27,30,31,28,32,29,36,33,34,35,37/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;;s14;s15;;;s14s15;;s21;s18s21;s19s22;;;s4d10;d9s10;s5s16s17;s6s10;s7s13;s20s25s26;d13;s18s22;s19s21;s23;s9s24;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s30;s31;s36;s32;/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;3.4736,7.7719,0;1.7386,7.7693,0;3.4752,6.7667,0;1.7402,6.7641,0;4.8819,-3.1797,0;1.7951,-3.1817,0;2.6054,8.2681,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;2.2455,10.2513,0;.8366,10.3738,0;.8674,1.5126,0;1.7348,0,0;2.6084,6.2577,0;2.6023,1.5026,0;5.0006,4.8819,0;1.4798,9.6081,0;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;3.643,8.2424,0;3.9663,7.6863,0;1.2463,7.6822,0;1.5678,8.2392,0;3.9673,6.8553,0;3.6487,6.2978,0;1.568,6.2947,0;1.2478,6.8512,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;2.9258,8.652,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;1.9239,10.6342,0;2.5671,9.8685,0;2.6283,10.5729,0;.4537,10.0522,0;1.2194,10.6954,0;.515,10.7566,0;3.0346,1.2513,0;5.0013,5.3819,0;5.8053,-5.3689,0;1.0969,9.2865,0;
Duplicates	CHEMBL5185016_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p7.sdf