CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187798 (2529730)

Formula C₂₅H₂₅N₃O₅

MW 447.49

InChIKey QBPFUAWEKXMKPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.51408

PSA 99.97

MR 123.807

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.17916

PM7_Total_Energy_ev -5440.17831

PM7_Electronic_Energy_ev -45781.24933

PM7_Dipole_Debye 5.74755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.14

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 448.98

PM7_COSMO_Volue_cubic_ang 516.02

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.14

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.4135

PM7_Electronigativity_ev 4.4135

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 2.613576043204079

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]-5-(4-morpholinophenyl)-1~{H}-indole-3-carbonitrile

SMILES C(#N)c1c2cc(ccc2[nH]c1OC3COC4C3OCC4O)c5ccc(cc5)N6CCOCC6

Canonical_SMILES N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2c1cc(cc2)c1ccc(cc1)N1CCOCC1

InChI 1/C25H25N3O5/c26-12-19-18-11-16(15-1-4-17(5-2-15)28-7-9-30-10-8-28)3-6-20(18)27-25(19)33-22-14-32-23-21(29)13-31-24(22)23/h1-6,11,21-24,27,29H,7-10,13-14H2

InChI_3D 1S/C25H25N3O5/c26-12-19-18-11-16(15-1-4-17(5-2-15)28-7-9-30-10-8-28)3-6-20(18)27-25(19)33-22-14-32-23-21(29)13-31-24(22)23/h1-6,11,21-24,27,29H,7-10,13-14H2/t21-,22-,23-,24-/m1/s1

AuxInfo 1/0/N:3,4,2,6,7,5,16,17,18,19,8,1,20,21,11,12,14,10,9,13,24,25,22,23,15,26,27,28,32,29,30,31,33/E:(1,2)(4,5)(7,8)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1;s8s9;s3d4;s2d8s11;s5d10;s6d7;d9;;;s16;s17;;;;s22;s20s22;s21s23;t1;s13s15;s14s16s17;s18s19;s20s23;s21s22;s24;s15s25;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s32;/rC:3.0028,-1.2636,0;0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;-.8653,-.5013,0;;1.736,1.0058,0;-2.6049,-1.509,0;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;3.3117,-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;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;-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;2.8483,1.7924,0;8.1568,5.4405,0;

Duplicates CHEMBL5187798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.sdf

Formula	C₂₅H₂₅N₃O₅
MW	447.49
InChIKey	QBPFUAWEKXMKPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.51408
PSA	99.97
MR	123.807
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.17916
PM7_Total_Energy_ev	-5440.17831
PM7_Electronic_Energy_ev	-45781.24933
PM7_Dipole_Debye	5.74755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.14
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	448.98
PM7_COSMO_Volue_cubic_ang	516.02
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.14
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.4135
PM7_Electronigativity_ev	4.4135
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	2.613576043204079
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]-5-(4-morpholinophenyl)-1~{H}-indole-3-carbonitrile
SMILES	C(#N)c1c2cc(ccc2[nH]c1OC3COC4C3OCC4O)c5ccc(cc5)N6CCOCC6
Canonical_SMILES	N#Cc1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[nH]c2c1cc(cc2)c1ccc(cc1)N1CCOCC1
InChI	1/C25H25N3O5/c26-12-19-18-11-16(15-1-4-17(5-2-15)28-7-9-30-10-8-28)3-6-20(18)27-25(19)33-22-14-32-23-21(29)13-31-24(22)23/h1-6,11,21-24,27,29H,7-10,13-14H2
InChI_3D	1S/C25H25N3O5/c26-12-19-18-11-16(15-1-4-17(5-2-15)28-7-9-30-10-8-28)3-6-20(18)27-25(19)33-22-14-32-23-21(29)13-31-24(22)23/h1-6,11,21-24,27,29H,7-10,13-14H2/t21-,22-,23-,24-/m1/s1
AuxInfo	1/0/N:3,4,2,6,7,5,16,17,18,19,8,1,20,21,11,12,14,10,9,13,24,25,22,23,15,26,27,28,32,29,30,31,33/E:(1,2)(4,5)(7,8)(9,10)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1;s8s9;s3d4;s2d8s11;s5d10;s6d7;d9;;;s16;s17;;;;s22;s20s22;s21s23;t1;s13s15;s14s16s17;s18s19;s20s23;s21s22;s24;s15s25;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s32;/rC:3.0028,-1.2636,0;0,1.0058,0;-.861,-1.5013,0;-1.7306,0,0;.868,1.5138,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;-.8653,-.5013,0;;1.736,1.0058,0;-2.6049,-1.509,0;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;3.3117,-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;-.4337,1.2545,0;-.4272,-1.75,0;-1.7306,.5,0;.868,2.0138,0;-1.7286,-2.5051,0;-3.0331,-.2532,0;.8677,-.9978,0;-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;2.8483,1.7924,0;8.1568,5.4405,0;
Duplicates	CHEMBL5187798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187798.sdf