CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191734_p0 (2534071)

Formula C₂₉H₃₈ClN₇O₅

MW 600.12

InChIKey RSEVUFDNBHHQMG-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.06

logP 2.207

PSA 124.55

MR 169.854

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.84439

PM7_Total_Energy_ev -7119.15408

PM7_Electronic_Energy_ev -74331.76872

PM7_Dipole_Debye 6.76475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 557.04

PM7_COSMO_Volue_cubic_ang 697.61

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.7508677869168485

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-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1N2CCC(CC2)N3CCN(CC3)C)NC(=O)C=C)Nc4ncc(c(n4)OC5COC6C5OCC6O)Cl

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)N1CCN(CC1)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl

InChI 1/C29H38ClN7O5/c1-3-25(39)33-21-14-18(4-5-22(21)37-8-6-19(7-9-37)36-12-10-35(2)11-13-36)32-29-31-15-20(30)28(34-29)42-24-17-41-26-23(38)16-40-27(24)26/h3-5,14-15,19,23-24,26-27,38H,1,6-13,16-17H2,2H3,(H,33,39)(H,31,32,34)/f/h32-33H

InChI_3D 1S/C29H38ClN7O5/c1-3-25(39)33-21-14-18(4-5-22(21)37-8-6-19(7-9-37)36-12-10-35(2)11-13-36)32-29-31-15-20(30)28(34-29)42-24-17-41-26-23(38)16-40-27(24)26/h3-5,14-15,19,23-24,26-27,38H,1,6-13,16-17H2,2H3,(H,33,39)(H,31,32,34)/t23-,24-,26-,27-/m1/s1

AuxInfo 1/1/N:11,29,12,2,1,14,15,16,17,20,21,18,19,3,4,22,23,6,24,8,7,5,27,28,13,25,26,9,10,42,30,35,36,31,34,33,32,40,37,38,39,41/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;;s14;s15;;;s18;s19;;;s14s15;;s25;s22s25;s23s26;;s4d10;d9s10;s5s16s17;s18s19s24;s20s21s29;s6s10;s7s13;d13;s22s26;s23s25;s27;s9s28;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;s35;s36;s40;/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;8.3817,-4.3197,0;10.0156,-3.7367,0;8.7195,-5.2663,0;10.3534,-4.6833,0;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;10.0431,-6.3946,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;9.0314,-3.5595,0;9.707,-5.4528,0;2.6023,1.5026,0;6.079,1.4939,0;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;8.0635,-3.934,0;7.9469,-4.5665,0;10.5085,-3.6525,0;10.0179,-3.2367,0;8.2264,-5.3491,0;8.7144,-5.7663,0;10.6739,-5.0671,0;10.7875,-4.4352,0;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;9.5722,-6.5627,0;10.514,-6.2266,0;10.2111,-6.8655,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;

Duplicates CHEMBL5191734_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.sdf

Formula	C₂₉H₃₈ClN₇O₅
MW	600.12
InChIKey	RSEVUFDNBHHQMG-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.06
logP	2.207
PSA	124.55
MR	169.854
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.84439
PM7_Total_Energy_ev	-7119.15408
PM7_Electronic_Energy_ev	-74331.76872
PM7_Dipole_Debye	6.76475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	557.04
PM7_COSMO_Volue_cubic_ang	697.61
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.7508677869168485
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-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1N2CCC(CC2)N3CCN(CC3)C)NC(=O)C=C)Nc4ncc(c(n4)OC5COC6C5OCC6O)Cl
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N1CC[C@H](CC1)N1CCN(CC1)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O)Cl
InChI	1/C29H38ClN7O5/c1-3-25(39)33-21-14-18(4-5-22(21)37-8-6-19(7-9-37)36-12-10-35(2)11-13-36)32-29-31-15-20(30)28(34-29)42-24-17-41-26-23(38)16-40-27(24)26/h3-5,14-15,19,23-24,26-27,38H,1,6-13,16-17H2,2H3,(H,33,39)(H,31,32,34)/f/h32-33H
InChI_3D	1S/C29H38ClN7O5/c1-3-25(39)33-21-14-18(4-5-22(21)37-8-6-19(7-9-37)36-12-10-35(2)11-13-36)32-29-31-15-20(30)28(34-29)42-24-17-41-26-23(38)16-40-27(24)26/h3-5,14-15,19,23-24,26-27,38H,1,6-13,16-17H2,2H3,(H,33,39)(H,31,32,34)/t23-,24-,26-,27-/m1/s1
AuxInfo	1/1/N:11,29,12,2,1,14,15,16,17,20,21,18,19,3,4,22,23,6,24,8,7,5,27,28,13,25,26,9,10,42,30,35,36,31,34,33,32,40,37,38,39,41/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s8;;;d11;s12;;;s14;s15;;;s18;s19;;;s14s15;;s25;s22s25;s23s26;;s4d10;d9s10;s5s16s17;s18s19s24;s20s21s29;s6s10;s7s13;d13;s22s26;s23s25;s27;s9s28;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s29;s35;s36;s40;/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;8.3817,-4.3197,0;10.0156,-3.7367,0;8.7195,-5.2663,0;10.3534,-4.6833,0;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;10.0431,-6.3946,0;.8674,1.5126,0;1.7348,0,0;6.7096,-.8934,0;9.0314,-3.5595,0;9.707,-5.4528,0;2.6023,1.5026,0;6.079,1.4939,0;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;8.0635,-3.934,0;7.9469,-4.5665,0;10.5085,-3.6525,0;10.0179,-3.2367,0;8.2264,-5.3491,0;8.7144,-5.7663,0;10.6739,-5.0671,0;10.7875,-4.4352,0;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;9.5722,-6.5627,0;10.514,-6.2266,0;10.2111,-6.8655,0;2.6037,2.0026,0;6.5109,1.2421,0;5.8053,-5.3689,0;
Duplicates	CHEMBL5191734_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191734_p0.sdf