CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195418 (2538136)

Formula C₂₈H₂₄N₄O₄

MW 480.52

InChIKey GMVAZSFWQRSABV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 6.43

logP 5.7855

PSA 84.43

MR 137.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.06399

PM7_Total_Energy_ev -5684.27327

PM7_Electronic_Energy_ev -49624.00885

PM7_Dipole_Debye 5.79615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 502.66

PM7_COSMO_Volue_cubic_ang 567.73

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 3.314077468933944

OPENEYE_Name 2-[(~{E})-2-(1,3-diphenylpyrazol-4-yl)vinyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

SMILES c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=Cc4nnc(o4)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nnc(o1)/C=C/c1cn(nc1c1ccccc1)c1ccccc1

InChI 1/C28H24N4O4/c1-33-23-16-21(17-24(34-2)27(23)35-3)28-30-29-25(36-28)15-14-20-18-32(22-12-8-5-9-13-22)31-26(20)19-10-6-4-7-11-19/h4-18H,1-3H3

InChI_3D 1S/C28H24N4O4/c1-33-23-16-21(17-24(34-2)27(23)35-3)28-30-29-25(36-28)15-14-20-18-32(22-12-8-5-9-13-22)31-26(20)19-10-6-4-7-11-19/h4-18H,1-3H3/b15-14+

AuxInfo 1/0/N:26,27,28,1,2,3,4,5,6,7,8,9,10,24,25,11,12,13,14,16,15,17,18,19,23,21,20,22,31,30,29,32,34,35,36,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(16,17)(23,24)(33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d11s12;d13;d9s10;s11;d12;d18s19;s14s16;s15;;s16;s23w24;;;;d21;d22;d23s30;s13s17s29;s22s23;s18s26;s19s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;3.4374,2.5504,0;-1.4729,2.2423,0;-2.0083,.592,0;3.0148,.5903,0;2.4809,2.2411,0;-2.1475,-5.565,0;-.4125,-5.5704,0;1.0015,0,0;-1.2577,1.2604,0;-1.2785,-5.0702,0;;2.2648,1.2595,0;-2.1507,-6.5702,0;-.4157,-6.5756,0;-1.2848,-7.0806,0;-.3065,.9518,0;-1.2754,-4.0702,0;-.7722,-2.5306,0;-.5888,-.8082,0;-.1833,-1.7223,0;-3.8827,-6.5597,0;.4501,-8.0758,0;-2.1555,-8.5779,0;.5008,1.5426,0;-2.0832,-3.4782,0;-1.7721,-2.5262,0;1.3133,.9518,0;-.4614,-3.4815,0;-3.0197,-7.0649,0;.4503,-7.0758,0;-1.2879,-8.0806,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;3.5427,3.0392,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.9116,.101,0;2.1108,2.5773,0;-2.5794,-5.313,0;.0209,-5.3212,0;1.2949,-.4049,0;-1.086,-.7553,0;.3139,-1.7752,0;-3.6301,-6.1282,0;-4.1353,-6.9912,0;-4.3142,-6.3071,0;-.0499,-8.0757,0;.9501,-8.0759,0;.45,-8.5758,0;-1.9068,-9.0117,0;-2.4041,-8.1441,0;-2.5893,-8.8265,0;

Duplicates CHEMBL5195418

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.sdf

Formula	C₂₈H₂₄N₄O₄
MW	480.52
InChIKey	GMVAZSFWQRSABV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	6.43
logP	5.7855
PSA	84.43
MR	137.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.06399
PM7_Total_Energy_ev	-5684.27327
PM7_Electronic_Energy_ev	-49624.00885
PM7_Dipole_Debye	5.79615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	502.66
PM7_COSMO_Volue_cubic_ang	567.73
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	3.314077468933944
OPENEYE_Name	2-[(~{E})-2-(1,3-diphenylpyrazol-4-yl)vinyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILES	c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=Cc4nnc(o4)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nnc(o1)/C=C/c1cn(nc1c1ccccc1)c1ccccc1
InChI	1/C28H24N4O4/c1-33-23-16-21(17-24(34-2)27(23)35-3)28-30-29-25(36-28)15-14-20-18-32(22-12-8-5-9-13-22)31-26(20)19-10-6-4-7-11-19/h4-18H,1-3H3
InChI_3D	1S/C28H24N4O4/c1-33-23-16-21(17-24(34-2)27(23)35-3)28-30-29-25(36-28)15-14-20-18-32(22-12-8-5-9-13-22)31-26(20)19-10-6-4-7-11-19/h4-18H,1-3H3/b15-14+
AuxInfo	1/0/N:26,27,28,1,2,3,4,5,6,7,8,9,10,24,25,11,12,13,14,16,15,17,18,19,23,21,20,22,31,30,29,32,34,35,36,33/E:(1,2)(6,7)(8,9)(10,11)(12,13)(16,17)(23,24)(33,34)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d11s12;d13;d9s10;s11;d12;d18s19;s14s16;s15;;s16;s23w24;;;;d21;d22;d23s30;s13s17s29;s22s23;s18s26;s19s27;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;3.4374,2.5504,0;-1.4729,2.2423,0;-2.0083,.592,0;3.0148,.5903,0;2.4809,2.2411,0;-2.1475,-5.565,0;-.4125,-5.5704,0;1.0015,0,0;-1.2577,1.2604,0;-1.2785,-5.0702,0;;2.2648,1.2595,0;-2.1507,-6.5702,0;-.4157,-6.5756,0;-1.2848,-7.0806,0;-.3065,.9518,0;-1.2754,-4.0702,0;-.7722,-2.5306,0;-.5888,-.8082,0;-.1833,-1.7223,0;-3.8827,-6.5597,0;.4501,-8.0758,0;-2.1555,-8.5779,0;.5008,1.5426,0;-2.0832,-3.4782,0;-1.7721,-2.5262,0;1.3133,.9518,0;-.4614,-3.4815,0;-3.0197,-7.0649,0;.4503,-7.0758,0;-1.2879,-8.0806,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;3.5427,3.0392,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.9116,.101,0;2.1108,2.5773,0;-2.5794,-5.313,0;.0209,-5.3212,0;1.2949,-.4049,0;-1.086,-.7553,0;.3139,-1.7752,0;-3.6301,-6.1282,0;-4.1353,-6.9912,0;-4.3142,-6.3071,0;-.0499,-8.0757,0;.9501,-8.0759,0;.45,-8.5758,0;-1.9068,-9.0117,0;-2.4041,-8.1441,0;-2.5893,-8.8265,0;
Duplicates	CHEMBL5195418
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195418.sdf