CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185016_p0 (2526769)

Formula C₂₆H₃₃ClN₆O₅

MW 545.04

InChIKey SPCVIFVPSGHXET-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

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 1.63

logP 2.6454

PSA 121.31

MR 146.821

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.07396

PM7_Total_Energy_ev -6497.24668

PM7_Electronic_Energy_ev -64927.25092

PM7_Dipole_Debye 7.76375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 503.6

PM7_COSMO_Volue_cubic_ang 630.13

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.7356109501738124

OPENEYE_Name ~{N}-[5-[[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-[4-(dimethylamino)-1-piperidyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1N2CCC(CC2)N(C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)N(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)/f/h29-30H

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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.4535,-.9113,0;7.5751,-2.4075,0;7.5867,-.4024,0;6.7082,-1.8986,0;4.8819,-3.1797,0;1.7951,-3.1817,0;8.4433,-1.9113,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;8.3838,-4.3215,0;10.0151,-3.7394,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;2.6023,1.5026,0;6.079,1.4939,0;9.0314,-3.5595,0;5.2195,2.9977,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-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;8.9451,-1.0027,0;8.6284,-.4429,0;7.2513,-2.7885,0;7.8944,-2.7922,0;7.9116,-.0223,0;7.2696,-.0158,0;6.2161,-1.8101,0;6.5347,-2.3675,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;8.9364,-1.8285,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;8.0028,-3.9977,0;8.7648,-4.6453,0;8.06,-4.7025,0;9.9252,-4.2312,0;10.1051,-3.2475,0;10.507,-3.8293,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;

Duplicates CHEMBL5185016_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.sdf

Formula	C₂₆H₃₃ClN₆O₅
MW	545.04
InChIKey	SPCVIFVPSGHXET-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
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	1.63
logP	2.6454
PSA	121.31
MR	146.821
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.07396
PM7_Total_Energy_ev	-6497.24668
PM7_Electronic_Energy_ev	-64927.25092
PM7_Dipole_Debye	7.76375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	503.6
PM7_COSMO_Volue_cubic_ang	630.13
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.7356109501738124
OPENEYE_Name	~{N}-[5-[[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-[4-(dimethylamino)-1-piperidyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1N2CCC(CC2)N(C)C)NC(=O)C=C)Nc3ncc(c(n3)OC4COC5C4OCC5O)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)N(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)/f/h29-30H
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)/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.4535,-.9113,0;7.5751,-2.4075,0;7.5867,-.4024,0;6.7082,-1.8986,0;4.8819,-3.1797,0;1.7951,-3.1817,0;8.4433,-1.9113,0;3.3341,-3.6818,0;3.3342,-2.6817,0;4.2904,-3.9931,0;2.3829,-2.3726,0;8.3838,-4.3215,0;10.0151,-3.7394,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;2.6023,1.5026,0;6.079,1.4939,0;9.0314,-3.5595,0;5.2195,2.9977,0;4.2912,-2.366,0;2.383,-3.9907,0;5.8055,-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;8.9451,-1.0027,0;8.6284,-.4429,0;7.2513,-2.7885,0;7.8944,-2.7922,0;7.9116,-.0223,0;7.2696,-.0158,0;6.2161,-1.8101,0;6.5347,-2.3675,0;5.2536,-2.8453,0;5.2534,-3.5145,0;1.4236,-3.5163,0;1.4235,-2.8471,0;8.9364,-1.8285,0;3.3339,-4.1818,0;3.3331,-2.1817,0;4.0868,-4.4498,0;2.5863,-1.9158,0;8.0028,-3.9977,0;8.7648,-4.6453,0;8.06,-4.7025,0;9.9252,-4.2312,0;10.1051,-3.2475,0;10.507,-3.8293,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;
Duplicates	CHEMBL5185016_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185016_p0.sdf