CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195761 (2538492)

Formula C₂₅H₂₁N₅O₂S

MW 455.53

InChIKey OHWBIKBUEUFPSL-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.3529

PSA 120.5

MR 131.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.4701

PM7_Total_Energy_ev -5048.98947

PM7_Electronic_Energy_ev -44803.06657

PM7_Dipole_Debye 4.27279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 436.49

PM7_COSMO_Volue_cubic_ang 512.74

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 2.9796139111578395

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

SMILES c1cc(cc2c1[nH]nc2)NC(=O)C34C(C(=NO3)c5cc(cnc5)c6ccsc6)C7CCC4C7

Canonical_SMILES O=C([C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cncc(c1)c1ccsc1)Nc1ccc2c(c1)cn[nH]2

InChI 1/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/f/h28-29H

InChI_3D 1S/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/t14-,19+,22-,25-/m1/s1

AuxInfo 1/1/N:19,20,2,1,3,9,5,21,4,7,8,6,10,23,12,13,11,14,24,16,15,22,17,18,25,26,27,30,29,28,31,32,33/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;;s4s6;s3d10;d5s7s12;s5d8;s1d11;s2d4;s14;;;s19;;s17;s19s21s22;s20s21;s18s22s24;d7s8;d6;d17;s15s27;s16s18;d18;s25s28;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s30;/rC:.2497,3.221,0;.1501,2.2203,0;-.9175,-5.8946,0;1.8768,2.0382,0;-.7407,-3.222,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;-1.7888,-6.3853,0;-2.1128,-4.7982,0;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;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;-2.5291,-5.7125,0;-.1547,3.5151,0;-.3061,2.0158,0;-.4627,-6.1022,0;2.281,1.7439,0;-1.229,-3.1143,0;3.276,3.4692,0;.6891,-4.8702,0;1.25,-2.3288,0;-1.8448,-6.8821,0;-2.3587,-4.3629,0;-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 CHEMBL5195761

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.sdf

Formula	C₂₅H₂₁N₅O₂S
MW	455.53
InChIKey	OHWBIKBUEUFPSL-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.3529
PSA	120.5
MR	131.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.4701
PM7_Total_Energy_ev	-5048.98947
PM7_Electronic_Energy_ev	-44803.06657
PM7_Dipole_Debye	4.27279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	436.49
PM7_COSMO_Volue_cubic_ang	512.74
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	2.9796139111578395
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(1~{H}-indazol-5-yl)-5-[5-(3-thienyl)-3-pyridyl]-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1cc(cc2c1[nH]nc2)NC(=O)C34C(C(=NO3)c5cc(cnc5)c6ccsc6)C7CCC4C7
Canonical_SMILES	O=C([C@@]12ON=C([C@H]2[C@H]2C[C@@H]1CC2)c1cncc(c1)c1ccsc1)Nc1ccc2c(c1)cn[nH]2
InChI	1/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/f/h28-29H
InChI_3D	1S/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/t14-,19+,22-,25-/m1/s1
AuxInfo	1/1/N:19,20,2,1,3,9,5,21,4,7,8,6,10,23,12,13,11,14,24,16,15,22,17,18,25,26,27,30,29,28,31,32,33/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;d3;;s4s6;s3d10;d5s7s12;s5d8;s1d11;s2d4;s14;;;s19;;s17;s19s21s22;s20s21;s18s22s24;d7s8;d6;d17;s15s27;s16s18;d18;s25s28;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s24;s29;s30;/rC:.2497,3.221,0;.1501,2.2203,0;-.9175,-5.8946,0;1.8768,2.0382,0;-.7407,-3.222,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;-1.7888,-6.3853,0;-2.1128,-4.7982,0;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;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;-2.5291,-5.7125,0;-.1547,3.5151,0;-.3061,2.0158,0;-.4627,-6.1022,0;2.281,1.7439,0;-1.229,-3.1143,0;3.276,3.4692,0;.6891,-4.8702,0;1.25,-2.3288,0;-1.8448,-6.8821,0;-2.3587,-4.3629,0;-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	CHEMBL5195761
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195761.sdf