CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185403 (2527186)

Formula C₂₆H₂₆ClN₃O₅

MW 495.96

InChIKey GCNIBSKUFIQMRG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.17788

PSA 89.11

MR 133.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.03074

PM7_Total_Energy_ev -5843.60941

PM7_Electronic_Energy_ev -51267.01269

PM7_Dipole_Debye 4.58142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 474.56

PM7_COSMO_Volue_cubic_ang 563.21

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 2.6325600764792703

OPENEYE_Name 2-[[(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]-6-chloro-1-methyl-5-(4-morpholinophenyl)indole-3-carbonitrile

SMILES C(#N)c1c2cc(c(cc2n(c1OC3COC4C3OCC4O)C)Cl)c5ccc(cc5)N6CCOCC6

Canonical_SMILES N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)n(c2c1cc(c1ccc(cc1)N1CCOCC1)c(c2)Cl)C

InChI 1/C26H26ClN3O5/c1-29-21-11-20(27)17(15-2-4-16(5-3-15)30-6-8-32-9-7-30)10-18(21)19(12-28)26(29)35-23-14-34-24-22(31)13-33-25(23)24/h2-5,10-11,22-25,31H,6-9,13-14H2,1H3

InChI_3D 1S/C26H26ClN3O5/c1-29-21-11-20(27)17(15-2-4-16(5-3-15)30-6-8-32-9-7-30)10-18(21)19(12-28)26(29)35-23-14-34-24-22(31)13-33-25(23)24/h2-5,10-11,22-25,31H,6-9,13-14H2,1H3/t22-,23-,24-,25-/m1/s1

AuxInfo 1/0/N:26,2,3,4,5,16,17,18,19,6,7,1,20,21,10,13,11,9,8,14,12,24,25,22,23,15,35,27,28,29,33,30,31,32,34/E:(2,3)(4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1;d6s8;s2d3;s6s10;d7s9;s4d5;s7d11;d8;;;s16;s17;;;;s22;s20s22;s21s23;;t1;s12s15s26;s13s16s17;s18s19;s20s23;s21s22;s24;s15s25;s14;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s33;/rC:3.0028,-1.2636,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;-.8653,-.5013,0;;1.736,1.0058,0;-2.6049,-1.509,0;0,1.0058,0;3.2858,.5023,0;-3.4659,-3.0102,0;-4.3355,-1.5089,0;-4.3357,-3.5141,0;-5.2053,-2.0128,0;5.9677,4.517,0;5.9698,1.4302,0;6.4698,2.9692,0;5.4697,2.9692,0;6.7811,3.9255,0;5.1607,2.018,0;3.0028,2.268,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.4702,-2.0102,0;-5.2098,-3.0179,0;5.154,3.9262,0;6.7788,2.0181,0;7.6568,5.4407,0;4.2858,.5024,0;-.8675,1.5032,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;.868,2.0138,0;-2.9738,-2.9218,0;-3.2937,-3.4797,0;-4.6571,-1.1261,0;-4.0139,-1.1261,0;-4.013,-3.896,0;-4.655,-3.8988,0;-5.6979,-2.0984,0;-5.3761,-1.5429,0;5.6333,4.8887,0;6.3024,4.8884,0;6.3044,1.0586,0;5.6353,1.0586,0;6.9698,2.969,0;4.9697,2.9681,0;7.2378,3.7219,0;4.7039,2.2213,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;8.1568,5.4405,0;

Duplicates CHEMBL5185403

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.sdf

Formula	C₂₆H₂₆ClN₃O₅
MW	495.96
InChIKey	GCNIBSKUFIQMRG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.17788
PSA	89.11
MR	133.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.03074
PM7_Total_Energy_ev	-5843.60941
PM7_Electronic_Energy_ev	-51267.01269
PM7_Dipole_Debye	4.58142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	474.56
PM7_COSMO_Volue_cubic_ang	563.21
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	2.6325600764792703
OPENEYE_Name	2-[[(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]-6-chloro-1-methyl-5-(4-morpholinophenyl)indole-3-carbonitrile
SMILES	C(#N)c1c2cc(c(cc2n(c1OC3COC4C3OCC4O)C)Cl)c5ccc(cc5)N6CCOCC6
Canonical_SMILES	N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)n(c2c1cc(c1ccc(cc1)N1CCOCC1)c(c2)Cl)C
InChI	1/C26H26ClN3O5/c1-29-21-11-20(27)17(15-2-4-16(5-3-15)30-6-8-32-9-7-30)10-18(21)19(12-28)26(29)35-23-14-34-24-22(31)13-33-25(23)24/h2-5,10-11,22-25,31H,6-9,13-14H2,1H3
InChI_3D	1S/C26H26ClN3O5/c1-29-21-11-20(27)17(15-2-4-16(5-3-15)30-6-8-32-9-7-30)10-18(21)19(12-28)26(29)35-23-14-34-24-22(31)13-33-25(23)24/h2-5,10-11,22-25,31H,6-9,13-14H2,1H3/t22-,23-,24-,25-/m1/s1
AuxInfo	1/0/N:26,2,3,4,5,16,17,18,19,6,7,1,20,21,10,13,11,9,8,14,12,24,25,22,23,15,35,27,28,29,33,30,31,32,34/E:(2,3)(4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1;d6s8;s2d3;s6s10;d7s9;s4d5;s7d11;d8;;;s16;s17;;;;s22;s20s22;s21s23;;t1;s12s15s26;s13s16s17;s18s19;s20s23;s21s22;s24;s15s25;s14;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s26;s33;/rC:3.0028,-1.2636,0;-.861,-1.5013,0;-1.7306,0,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;-.8653,-.5013,0;;1.736,1.0058,0;-2.6049,-1.509,0;0,1.0058,0;3.2858,.5023,0;-3.4659,-3.0102,0;-4.3355,-1.5089,0;-4.3357,-3.5141,0;-5.2053,-2.0128,0;5.9677,4.517,0;5.9698,1.4302,0;6.4698,2.9692,0;5.4697,2.9692,0;6.7811,3.9255,0;5.1607,2.018,0;3.0028,2.268,0;3.3117,-2.2146,0;2.6938,1.3169,0;-3.4702,-2.0102,0;-5.2098,-3.0179,0;5.154,3.9262,0;6.7788,2.0181,0;7.6568,5.4407,0;4.2858,.5024,0;-.8675,1.5032,0;-.4272,-1.75,0;-1.7306,.5,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;.868,2.0138,0;-2.9738,-2.9218,0;-3.2937,-3.4797,0;-4.6571,-1.1261,0;-4.0139,-1.1261,0;-4.013,-3.896,0;-4.655,-3.8988,0;-5.6979,-2.0984,0;-5.3761,-1.5429,0;5.6333,4.8887,0;6.3024,4.8884,0;6.3044,1.0586,0;5.6353,1.0586,0;6.9698,2.969,0;4.9697,2.9681,0;7.2378,3.7219,0;4.7039,2.2213,0;3.4783,2.1135,0;2.5273,2.4225,0;3.1573,2.7435,0;8.1568,5.4405,0;
Duplicates	CHEMBL5185403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185403.sdf