CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186937_p0 (2528820)

Formula C₂₇H₃₇ClN₆O₅

MW 561.08

InChIKey CDJLVRCEERISBL-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.75

logP 3.4805

PSA 110.31

MR 150.73

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.72362

PM7_Total_Energy_ev -6674.15044

PM7_Electronic_Energy_ev -70095.02563

PM7_Dipole_Debye 6.99358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 541.35

PM7_COSMO_Volue_cubic_ang 689.43

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.686125131302521

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

SMILES c1cc(c(cc1Nc2ncc(c(n2)OC3COC4C3OCC4OC(C)C)Cl)NC(=O)C=C)N(C)CCN(C)C

Canonical_SMILES C=CC(=O)Nc1cc(ccc1N(CCN(C)C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)C)Cl

InChI 1/C27H37ClN6O5/c1-7-23(35)31-19-12-17(8-9-20(19)34(6)11-10-33(4)5)30-27-29-13-18(28)26(32-27)39-22-15-37-24-21(38-16(2)3)14-36-25(22)24/h7-9,12-13,16,21-22,24-25H,1,10-11,14-15H2,2-6H3,(H,31,35)(H,29,30,32)/f/h30-31H

InChI_3D 1S/C27H37ClN6O5/c1-7-23(35)31-19-12-17(8-9-20(19)34(6)11-10-33(4)5)30-27-29-13-18(28)26(32-27)39-22-15-37-24-21(38-16(2)3)14-36-25(22)24/h7-9,12-13,16,21-22,24-25H,1,10-11,14-15H2,2-6H3,(H,31,35)(H,29,30,32)/t21-,22-,24-,25-/m1/s1

AuxInfo 1/1/N:11,20,21,23,24,22,12,1,2,26,25,3,4,15,14,27,5,8,7,6,19,18,13,17,16,9,10,39,28,30,31,29,33,32,34,36,35,38,37/E:(2,3)(4,5)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;;;d11;s12;;;;s16;s14s16;s15s17;;;;;;;s25;s20s21;s4d10;d9s10;s5s10;s7s13;s6s22s25;s23s24s26;d13;s14s17;s15s16;s9s18;s19s27;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s31;/rC:1.7413,3.0064,0;1.7398,4.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;2.6111,4.5077,0;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;1.7918,-3.1863,0;4.8787,-3.1828,0;3.3394,-2.6835,0;3.3399,-3.6836,0;2.3829,-2.3726,0;4.2912,-3.9922,0;6.1739,-6.2323,0;7.173,-4.4998,0;1.7416,6.7564,0;5.2027,8.7617,0;6.071,7.263,0;3.4737,6.759,0;4.339,7.2604,0;6.6735,-5.3661,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.0006,4.8819,0;2.6084,6.2577,0;5.2042,7.7617,0;6.7326,4.8794,0;2.3829,-3.9997,0;4.2904,-2.3741,0;.8674,-1.4976,0;5.8072,-4.8665,0;-.8653,-.5012,0;1.3079,2.757,0;1.3068,4.2564,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;1.4203,-3.5209,0;1.4202,-2.8517,0;5.25,-2.8481,0;5.2504,-3.5172,0;3.3393,-2.1835,0;3.3412,-4.1836,0;2.5863,-1.9158,0;4.0881,-4.4491,0;6.607,-6.4821,0;5.7407,-5.9825,0;5.9241,-6.6655,0;6.7399,-4.25,0;7.6062,-4.7496,0;7.4228,-4.0667,0;1.4923,6.323,0;1.991,7.1898,0;1.3083,7.0058,0;4.7027,8.7609,0;5.7027,8.7624,0;5.202,9.2617,0;6.3204,7.6964,0;5.8217,6.8296,0;6.5044,7.0136,0;3.7243,6.3264,0;3.223,7.1917,0;4.0883,7.693,0;4.5896,6.8277,0;7.1066,-5.6158,0;3.0346,1.2513,0;5.0013,5.3819,0;

Duplicates CHEMBL5186937_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.sdf

Formula	C₂₇H₃₇ClN₆O₅
MW	561.08
InChIKey	CDJLVRCEERISBL-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.75
logP	3.4805
PSA	110.31
MR	150.73
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.72362
PM7_Total_Energy_ev	-6674.15044
PM7_Electronic_Energy_ev	-70095.02563
PM7_Dipole_Debye	6.99358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	541.35
PM7_COSMO_Volue_cubic_ang	689.43
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.686125131302521
OPENEYE_Name	~{N}-[5-[[4-[[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-isopropoxy-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-yl]oxy]-5-chloro-pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]prop-2-enamide
SMILES	c1cc(c(cc1Nc2ncc(c(n2)OC3COC4C3OCC4OC(C)C)Cl)NC(=O)C=C)N(C)CCN(C)C
Canonical_SMILES	C=CC(=O)Nc1cc(ccc1N(CCN(C)C)C)Nc1ncc(c(n1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(C)C)Cl
InChI	1/C27H37ClN6O5/c1-7-23(35)31-19-12-17(8-9-20(19)34(6)11-10-33(4)5)30-27-29-13-18(28)26(32-27)39-22-15-37-24-21(38-16(2)3)14-36-25(22)24/h7-9,12-13,16,21-22,24-25H,1,10-11,14-15H2,2-6H3,(H,31,35)(H,29,30,32)/f/h30-31H
InChI_3D	1S/C27H37ClN6O5/c1-7-23(35)31-19-12-17(8-9-20(19)34(6)11-10-33(4)5)30-27-29-13-18(28)26(32-27)39-22-15-37-24-21(38-16(2)3)14-36-25(22)24/h7-9,12-13,16,21-22,24-25H,1,10-11,14-15H2,2-6H3,(H,31,35)(H,29,30,32)/t21-,22-,24-,25-/m1/s1
AuxInfo	1/1/N:11,20,21,23,24,22,12,1,2,26,25,3,4,15,14,27,5,8,7,6,19,18,13,17,16,9,10,39,28,30,31,29,33,32,34,36,35,38,37/E:(2,3)(4,5)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;d4;s8;;;d11;s12;;;;s16;s14s16;s15s17;;;;;;;s25;s20s21;s4d10;d9s10;s5s10;s7s13;s6s22s25;s23s24s26;d13;s14s17;s15s16;s9s18;s19s27;s8;s1;s2;s3;s4;s11;s11;s12;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s31;/rC:1.7413,3.0064,0;1.7398,4.0064,0;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;2.6111,4.5077,0;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;1.7918,-3.1863,0;4.8787,-3.1828,0;3.3394,-2.6835,0;3.3399,-3.6836,0;2.3829,-2.3726,0;4.2912,-3.9922,0;6.1739,-6.2323,0;7.173,-4.4998,0;1.7416,6.7564,0;5.2027,8.7617,0;6.071,7.263,0;3.4737,6.759,0;4.339,7.2604,0;6.6735,-5.3661,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.0006,4.8819,0;2.6084,6.2577,0;5.2042,7.7617,0;6.7326,4.8794,0;2.3829,-3.9997,0;4.2904,-2.3741,0;.8674,-1.4976,0;5.8072,-4.8665,0;-.8653,-.5012,0;1.3079,2.757,0;1.3068,4.2564,0;3.9083,2.752,0;-.4337,1.2538,0;6.729,2.3794,0;7.1631,3.1288,0;5.4311,3.1313,0;1.4203,-3.5209,0;1.4202,-2.8517,0;5.25,-2.8481,0;5.2504,-3.5172,0;3.3393,-2.1835,0;3.3412,-4.1836,0;2.5863,-1.9158,0;4.0881,-4.4491,0;6.607,-6.4821,0;5.7407,-5.9825,0;5.9241,-6.6655,0;6.7399,-4.25,0;7.6062,-4.7496,0;7.4228,-4.0667,0;1.4923,6.323,0;1.991,7.1898,0;1.3083,7.0058,0;4.7027,8.7609,0;5.7027,8.7624,0;5.202,9.2617,0;6.3204,7.6964,0;5.8217,6.8296,0;6.5044,7.0136,0;3.7243,6.3264,0;3.223,7.1917,0;4.0883,7.693,0;4.5896,6.8277,0;7.1066,-5.6158,0;3.0346,1.2513,0;5.0013,5.3819,0;
Duplicates	CHEMBL5186937_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186937_p0.sdf