CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186306 (2528152)

Formula C₂₈H₂₅N₅O₃

MW 479.54

InChIKey XYLZVQAWPHNFIN-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 4.3

PSA 101.49

MR 140.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.29479

PM7_Total_Energy_ev -5590.05118

PM7_Electronic_Energy_ev -51514.03982

PM7_Dipole_Debye 5.21749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 470

PM7_COSMO_Volue_cubic_ang 553.63

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.0057208201892744

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

SMILES c1cc(cc(c1)OC)c2cc(cnc2)C3=NOC4(C3C5CCC4C5)C(=O)Nc6ccc7c(c6)cn[nH]7

Canonical_SMILES COc1cccc(c1)c1cncc(c1)C1=NO[C@]2([C@@H]1[C@@H]1CC[C@H]2C1)C(=O)Nc1ccc2c(c1)cn[nH]2

InChI 1/C28H25N5O3/c1-35-23-4-2-3-16(12-23)18-9-20(14-29-13-18)26-25-17-5-6-21(10-17)28(25,36-33-26)27(34)31-22-7-8-24-19(11-22)15-30-32-24/h2-4,7-9,11-15,17,21,25H,5-6,10H2,1H3,(H,30,32)(H,31,34)/f/h31-32H

InChI_3D 1S/C28H25N5O3/c1-35-23-4-2-3-16(12-23)18-9-20(14-29-13-18)26-25-17-5-6-21(10-17)28(25,36-33-26)27(34)31-22-7-8-24-19(11-22)15-30-32-24/h2-4,7-9,11-15,17,21,25H,5-6,10H2,1H3,(H,30,32)(H,31,34)/t17-,21+,25-,28-/m1/s1

AuxInfo 1/1/N:28,1,2,5,21,22,4,3,7,23,6,8,10,11,9,13,25,14,12,15,26,17,18,16,24,19,20,27,29,30,33,32,31,34,36,35/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;;s6s9;s2d8;d7s10s13;s7d11;s3d12;s4d6;d5s8;s15;;;s21;;s19;s21s23s24;s22s23;s20s24s26;;d10s11;d9;d19;s16s30;s17s20;d20;s27s31;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s32;s33;/rC:-1.4918,-6.6075,0;-.819,-5.8676,0;.2497,3.221,0;.1501,2.2203,0;-2.4734,-6.3909,0;1.8768,2.0382,0;-.7407,-3.222,0;-2.0995,-4.6967,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;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;-2.7822,-5.4343,0;-.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;-4.4336,-5.9567,0;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;-3.7587,-5.2188,0;-1.3403,-7.084,0;-.3308,-5.9754,0;-.1547,3.5151,0;-.3061,2.0158,0;-2.8097,-6.7608,0;2.281,1.7439,0;-1.229,-3.1143,0;-2.2488,-4.2195,0;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;-4.0646,-6.2942,0;-4.8025,-5.6193,0;-4.771,-6.3257,0;1.1888,4.9866,0;1.1874,-.4052,0;

Duplicates CHEMBL5186306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.sdf

Formula	C₂₈H₂₅N₅O₃
MW	479.54
InChIKey	XYLZVQAWPHNFIN-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	4.3
PSA	101.49
MR	140.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.29479
PM7_Total_Energy_ev	-5590.05118
PM7_Electronic_Energy_ev	-51514.03982
PM7_Dipole_Debye	5.21749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	470
PM7_COSMO_Volue_cubic_ang	553.63
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.0057208201892744
OPENEYE_Name	(1~{S},2~{R},6~{R},7~{R})-~{N}-(1~{H}-indazol-5-yl)-5-[5-(3-methoxyphenyl)-3-pyridyl]-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-2-carboxamide
SMILES	c1cc(cc(c1)OC)c2cc(cnc2)C3=NOC4(C3C5CCC4C5)C(=O)Nc6ccc7c(c6)cn[nH]7
Canonical_SMILES	COc1cccc(c1)c1cncc(c1)C1=NO[C@]2([C@@H]1[C@@H]1CC[C@H]2C1)C(=O)Nc1ccc2c(c1)cn[nH]2
InChI	1/C28H25N5O3/c1-35-23-4-2-3-16(12-23)18-9-20(14-29-13-18)26-25-17-5-6-21(10-17)28(25,36-33-26)27(34)31-22-7-8-24-19(11-22)15-30-32-24/h2-4,7-9,11-15,17,21,25H,5-6,10H2,1H3,(H,30,32)(H,31,34)/f/h31-32H
InChI_3D	1S/C28H25N5O3/c1-35-23-4-2-3-16(12-23)18-9-20(14-29-13-18)26-25-17-5-6-21(10-17)28(25,36-33-26)27(34)31-22-7-8-24-19(11-22)15-30-32-24/h2-4,7-9,11-15,17,21,25H,5-6,10H2,1H3,(H,30,32)(H,31,34)/t17-,21+,25-,28-/m1/s1
AuxInfo	1/1/N:28,1,2,5,21,22,4,3,7,23,6,8,10,11,9,13,25,14,12,15,26,17,18,16,24,19,20,27,29,30,33,32,31,34,36,35/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;;;s6s9;s2d8;d7s10s13;s7d11;s3d12;s4d6;d5s8;s15;;;s21;;s19;s21s23s24;s22s23;s20s24s26;;d10s11;d9;d19;s16s30;s17s20;d20;s27s31;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s32;s33;/rC:-1.4918,-6.6075,0;-.819,-5.8676,0;.2497,3.221,0;.1501,2.2203,0;-2.4734,-6.3909,0;1.8768,2.0382,0;-.7407,-3.222,0;-2.0995,-4.6967,0;2.8005,3.6239,0;.5397,-4.393,0;.9136,-2.6988,0;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;-2.7822,-5.4343,0;-.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;-4.4336,-5.9567,0;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;-3.7587,-5.2188,0;-1.3403,-7.084,0;-.3308,-5.9754,0;-.1547,3.5151,0;-.3061,2.0158,0;-2.8097,-6.7608,0;2.281,1.7439,0;-1.229,-3.1143,0;-2.2488,-4.2195,0;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;-4.0646,-6.2942,0;-4.8025,-5.6193,0;-4.771,-6.3257,0;1.1888,4.9866,0;1.1874,-.4052,0;
Duplicates	CHEMBL5186306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186306.sdf