CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198576 (2541503)

Formula C₂₈H₂₂N₆O₂

MW 474.52

InChIKey YIKSHQRPRYKWGU-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.16308

PSA 116.05

MR 138.28

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.86657

PM7_Total_Energy_ev -5440.09849

PM7_Electronic_Energy_ev -49266.07967

PM7_Dipole_Debye 5.67686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 468.39

PM7_COSMO_Volue_cubic_ang 548.68

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 3.3870529475982534

OPENEYE_Name (1~{S},2~{R},6~{R},7~{R})-5-[5-(4-cyanophenyl)-3-pyridyl]-~{N}-(1~{H}-indazol-5-yl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide

SMILES C(#N)c1ccc(cc1)c2cc(cnc2)C3=NOC4(C3C5CCC4C5)C(=O)Nc6ccc7c(c6)cn[nH]7

Canonical_SMILES N#Cc1ccc(cc1)c1cncc(c1)C1=NO[C@]2([C@@H]1[C@@H]1CC[C@H]2C1)C(=O)Nc1ccc2c(c1)cn[nH]2

InChI 1/C28H22N6O2/c29-12-16-1-3-17(4-2-16)19-9-21(14-30-13-19)26-25-18-5-6-22(10-18)28(25,36-34-26)27(35)32-23-7-8-24-20(11-23)15-31-33-24/h1-4,7-9,11,13-15,18,22,25H,5-6,10H2,(H,31,33)(H,32,35)/f/h32-33H

InChI_3D 1S/C28H22N6O2/c29-12-16-1-3-17(4-2-16)19-9-21(14-30-13-19)26-25-18-5-6-22(10-18)28(25,36-34-26)27(35)32-23-7-8-24-20(11-23)15-31-33-24/h1-4,7-9,11,13-15,18,22,25H,5-6,10H2,(H,31,33)(H,32,35)/t18-,22+,25-,28-/m1/s1

AuxInfo 1/1/N:2,3,4,5,22,23,7,6,9,24,8,1,11,12,10,13,15,26,16,14,17,27,19,18,25,20,21,28,29,30,31,34,33,32,35,36/E:(1,2)(3,4)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;;s1s2d3;s8s10;s4d5;d9s11s15;s9d12;s6d14;s7d8;s17;;;s22;;s20;s22s24s25;s23s24;s21s25s27;t1;d11s12;d10;d20;s18s31;s19s21;d21;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s34;/rC:-3.1528,-7.1318,0;-1.5013,-6.6146,0;-2.7798,-5.4418,0;-.8218,-5.8738,0;-2.1004,-4.701,0;.2497,3.221,0;.1501,2.2203,0;1.8768,2.0382,0;-.7407,-3.222,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;-2.4768,-6.3948,0;1.9855,3.0322,0;-1.1179,-4.9133,0;-.4419,-4.1764,0;-.068,-2.4821,0;1.1709,3.6245,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;-3.8288,-7.8687,0;1.2224,-3.6553,0;2.4896,4.5819,0;;1.4826,4.582,0;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-1.3518,-7.0918,0;-3.2681,-5.334,0;-.334,-5.9838,0;-2.2519,-4.2245,0;-.1547,3.5151,0;-.3061,2.0158,0;2.281,1.7439,0;-1.229,-3.1143,0;3.276,3.4692,0;.6891,-4.8702,0;1.25,-2.3288,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.1888,4.9866,0;1.1874,-.4052,0;

Duplicates CHEMBL5198576

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.sdf

Formula	C₂₈H₂₂N₆O₂
MW	474.52
InChIKey	YIKSHQRPRYKWGU-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.16308
PSA	116.05
MR	138.28
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.86657
PM7_Total_Energy_ev	-5440.09849
PM7_Electronic_Energy_ev	-49266.07967
PM7_Dipole_Debye	5.67686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	468.39
PM7_COSMO_Volue_cubic_ang	548.68
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	3.3870529475982534
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-5-[5-(4-cyanophenyl)-3-pyridyl]-~{N}-(1~{H}-indazol-5-yl)-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	C(#N)c1ccc(cc1)c2cc(cnc2)C3=NOC4(C3C5CCC4C5)C(=O)Nc6ccc7c(c6)cn[nH]7
Canonical_SMILES	N#Cc1ccc(cc1)c1cncc(c1)C1=NO[C@]2([C@@H]1[C@@H]1CC[C@H]2C1)C(=O)Nc1ccc2c(c1)cn[nH]2
InChI	1/C28H22N6O2/c29-12-16-1-3-17(4-2-16)19-9-21(14-30-13-19)26-25-18-5-6-22(10-18)28(25,36-34-26)27(35)32-23-7-8-24-20(11-23)15-31-33-24/h1-4,7-9,11,13-15,18,22,25H,5-6,10H2,(H,31,33)(H,32,35)/f/h32-33H
InChI_3D	1S/C28H22N6O2/c29-12-16-1-3-17(4-2-16)19-9-21(14-30-13-19)26-25-18-5-6-22(10-18)28(25,36-34-26)27(35)32-23-7-8-24-20(11-23)15-31-33-24/h1-4,7-9,11,13-15,18,22,25H,5-6,10H2,(H,31,33)(H,32,35)/t18-,22+,25-,28-/m1/s1
AuxInfo	1/1/N:2,3,4,5,22,23,7,6,9,24,8,1,11,12,10,13,15,26,16,14,17,27,19,18,25,20,21,28,29,30,31,34,33,32,35,36/E:(1,2)(3,4)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;;;;s1s2d3;s8s10;s4d5;d9s11s15;s9d12;s6d14;s7d8;s17;;;s22;;s20;s22s24s25;s23s24;s21s25s27;t1;d11s12;d10;d20;s18s31;s19s21;d21;s28s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s27;s33;s34;/rC:-3.1528,-7.1318,0;-1.5013,-6.6146,0;-2.7798,-5.4418,0;-.8218,-5.8738,0;-2.1004,-4.701,0;.2497,3.221,0;.1501,2.2203,0;1.8768,2.0382,0;-.7407,-3.222,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;-2.4768,-6.3948,0;1.9855,3.0322,0;-1.1179,-4.9133,0;-.4419,-4.1764,0;-.068,-2.4821,0;1.1709,3.6245,0;.9636,1.6289,0;-.5982,-.8144,0;-.1305,-.5195,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;-1.5469,-.4983,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5474,.5076,0;-3.8288,-7.8687,0;1.2224,-3.6553,0;2.4896,4.5819,0;;1.4826,4.582,0;.7826,-.1117,0;-.2339,-1.5141,0;-.5899,.8205,0;-1.3518,-7.0918,0;-3.2681,-5.334,0;-.334,-5.9838,0;-2.2519,-4.2245,0;-.1547,3.5151,0;-.3061,2.0158,0;2.281,1.7439,0;-1.229,-3.1143,0;3.276,3.4692,0;.6891,-4.8702,0;1.25,-2.3288,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.7781,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;-1.495,-.9956,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.1888,4.9866,0;1.1874,-.4052,0;
Duplicates	CHEMBL5198576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198576.sdf