CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196461 (2539249)

Formula C₂₃H₂₄ClN₃O₅

MW 457.91

InChIKey WYTBNGRYRZMDLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

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 2.22

logP 2.6908

PSA 89.07

MR 121.897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.0751

PM7_Total_Energy_ev -5448.2144

PM7_Electronic_Energy_ev -44721.88505

PM7_Dipole_Debye 3.12371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 442.54

PM7_COSMO_Volue_cubic_ang 503.9

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.546746579017977

OPENEYE_Name (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloro-5-(4-morpholinophenyl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol

SMILES c1cc(ccc1c2c(cc3c(n2)cc([nH]3)OC4COC5C4OCC5O)Cl)N6CCOCC6

Canonical_SMILES O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2c(c1)nc(c(c2)Cl)c1ccc(cc1)N1CCOCC1

InChI 1/C23H24ClN3O5/c24-15-9-16-17(10-20(25-16)32-19-12-31-22-18(28)11-30-23(19)22)26-21(15)13-1-3-14(4-2-13)27-5-7-29-8-6-27/h1-4,9-10,18-19,22-23,25,28H,5-8,11-12H2

InChI_3D 1S/C23H24ClN3O5/c24-15-9-16-17(10-20(25-16)32-19-12-31-22-18(28)11-30-23(19)22)26-21(15)13-1-3-14(4-2-13)27-5-7-29-8-6-27/h1-4,9-10,18-19,22-23,25,28H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1

AuxInfo 1/0/N:1,2,3,4,14,15,16,17,6,5,18,19,7,10,11,9,8,22,23,13,12,20,21,32,25,24,26,30,27,28,29,31/E:(1,2)(3,4)(5,6)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;d6s8;s3d4;s6;s7d11;d5;;;s14;s15;;;;s20;s18s20;s19s21;d8s12;s9s13;s10s14s15;s16s17;s18s21;s19s20;s22;s13s23;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s30;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.6938,-1.3184,0;.868,.5079,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;-2.605,-2.5147,0;;0,-1.0058,0;3.2858,-.5036,0;-3.466,-4.0159,0;-4.3356,-2.5145,0;-4.3358,-4.5197,0;-5.2054,-3.0184,0;5.9677,3.5111,0;5.9698,.4243,0;6.4698,1.9633,0;5.4697,1.9633,0;6.7811,2.9196,0;5.1607,1.0121,0;.868,-1.5037,0;2.6938,.311,0;-3.4703,-3.0159,0;-5.2099,-4.0235,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;4.2858,-.5035,0;-.8675,.4975,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5108,0;-3.0331,-1.2588,0;2.8483,-1.7939,0;.868,1.0079,0;-2.9739,-3.9274,0;-3.2939,-4.4853,0;-4.6572,-2.1317,0;-4.014,-2.1317,0;-4.0131,-4.9016,0;-4.6552,-4.9044,0;-5.698,-3.1039,0;-5.3762,-2.5484,0;5.6333,3.8828,0;6.3024,3.8825,0;6.3044,.0527,0;5.6353,.0527,0;6.9698,1.9631,0;4.9697,1.9622,0;7.2378,2.716,0;4.7039,1.2154,0;2.8483,.7865,0;8.1568,4.4346,0;

Duplicates CHEMBL5196461

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.sdf

Formula	C₂₃H₂₄ClN₃O₅
MW	457.91
InChIKey	WYTBNGRYRZMDLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
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	2.22
logP	2.6908
PSA	89.07
MR	121.897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.0751
PM7_Total_Energy_ev	-5448.2144
PM7_Electronic_Energy_ev	-44721.88505
PM7_Dipole_Debye	3.12371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	442.54
PM7_COSMO_Volue_cubic_ang	503.9
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.546746579017977
OPENEYE_Name	(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloro-5-(4-morpholinophenyl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
SMILES	c1cc(ccc1c2c(cc3c(n2)cc([nH]3)OC4COC5C4OCC5O)Cl)N6CCOCC6
Canonical_SMILES	O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1[nH]c2c(c1)nc(c(c2)Cl)c1ccc(cc1)N1CCOCC1
InChI	1/C23H24ClN3O5/c24-15-9-16-17(10-20(25-16)32-19-12-31-22-18(28)11-30-23(19)22)26-21(15)13-1-3-14(4-2-13)27-5-7-29-8-6-27/h1-4,9-10,18-19,22-23,25,28H,5-8,11-12H2
InChI_3D	1S/C23H24ClN3O5/c24-15-9-16-17(10-20(25-16)32-19-12-31-22-18(28)11-30-23(19)22)26-21(15)13-1-3-14(4-2-13)27-5-7-29-8-6-27/h1-4,9-10,18-19,22-23,25,28H,5-8,11-12H2/t18-,19-,22-,23-/m1/s1
AuxInfo	1/0/N:1,2,3,4,14,15,16,17,6,5,18,19,7,10,11,9,8,22,23,13,12,20,21,32,25,24,26,30,27,28,29,31/E:(1,2)(3,4)(5,6)(7,8)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5;d6s8;s3d4;s6;s7d11;d5;;;s14;s15;;;;s20;s18s20;s19s21;d8s12;s9s13;s10s14s15;s16s17;s18s21;s19s20;s22;s13s23;s11;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s30;/rC:-.861,-2.507,0;-1.7306,-1.0057,0;-1.7308,-3.0109,0;-2.6004,-1.5095,0;2.6938,-1.3184,0;.868,.5079,0;-.8653,-1.507,0;1.736,-1.0071,0;1.736,0,0;-2.605,-2.5147,0;;0,-1.0058,0;3.2858,-.5036,0;-3.466,-4.0159,0;-4.3356,-2.5145,0;-4.3358,-4.5197,0;-5.2054,-3.0184,0;5.9677,3.5111,0;5.9698,.4243,0;6.4698,1.9633,0;5.4697,1.9633,0;6.7811,2.9196,0;5.1607,1.0121,0;.868,-1.5037,0;2.6938,.311,0;-3.4703,-3.0159,0;-5.2099,-4.0235,0;5.154,2.9203,0;6.7788,1.0122,0;7.6568,4.4348,0;4.2858,-.5035,0;-.8675,.4975,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-1.7287,-3.5108,0;-3.0331,-1.2588,0;2.8483,-1.7939,0;.868,1.0079,0;-2.9739,-3.9274,0;-3.2939,-4.4853,0;-4.6572,-2.1317,0;-4.014,-2.1317,0;-4.0131,-4.9016,0;-4.6552,-4.9044,0;-5.698,-3.1039,0;-5.3762,-2.5484,0;5.6333,3.8828,0;6.3024,3.8825,0;6.3044,.0527,0;5.6353,.0527,0;6.9698,1.9631,0;4.9697,1.9622,0;7.2378,2.716,0;4.7039,1.2154,0;2.8483,.7865,0;8.1568,4.4346,0;
Duplicates	CHEMBL5196461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196461.sdf