CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197242 (2540101)

Formula C₂₇H₂₂N₄O₃

MW 450.5

InChIKey OWPTYBRYVZNLKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.7769

PSA 75.2

MR 130.646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.85296

PM7_Total_Energy_ev -5239.59809

PM7_Electronic_Energy_ev -44348.0593

PM7_Dipole_Debye 3.88023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.557

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 478.05

PM7_COSMO_Volue_cubic_ang 537.02

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.557

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.1489942173211403

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

SMILES c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=Cc4nnc(o4)c5ccc(c(c5)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nnc(o1)/C=C/c1cn(nc1c1ccccc1)c1ccccc1

InChI 1/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3

InChI_3D 1S/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3/b16-14+

AuxInfo 1/0/N:26,27,1,2,3,4,5,6,7,8,10,11,9,24,12,25,13,14,15,16,17,18,19,20,23,21,22,30,29,28,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;;;d7s8;s9d13;d14;d10s11;s12;s13d19;s15s17;s16;;s17;s23w24;;;d21;d22;d23s29;s14s18s28;s22s23;s19s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s26;s27;s27;s27;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.4374,2.5504,0;3.9712,.8996,0;-1.4729,2.2423,0;-2.0083,.592,0;-3.2432,-4.769,0;2.4809,2.2411,0;3.0148,.5903,0;-4.1928,-5.0826,0;-3.7827,-3.1198,0;1.0015,0,0;-1.2577,1.2604,0;-3.0344,-3.791,0;;2.2648,1.2595,0;-4.9411,-4.4114,0;-4.7398,-3.4267,0;-.3065,.9518,0;-2.0835,-3.4815,0;-.7722,-2.5306,0;-.5888,-.8082,0;-.1833,-1.7223,0;-6.0937,-5.7043,0;-5.2783,-1.7804,0;.5008,1.5426,0;-1.2723,-4.069,0;-.4615,-3.481,0;1.3133,.9518,0;-1.7725,-2.5262,0;-5.8906,-4.7251,0;-5.4843,-2.759,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;3.5427,3.0392,0;4.3428,.565,0;-1.1024,2.5781,0;-1.9056,.1026,0;-2.871,-5.1028,0;2.1108,2.5773,0;2.9116,.101,0;-4.2951,-5.572,0;-3.6782,-2.6309,0;1.2949,-.4049,0;-1.086,-.7553,0;.3139,-1.7752,0;-5.6042,-5.8058,0;-6.5833,-5.6027,0;-6.1953,-6.1939,0;-4.789,-1.8834,0;-5.7676,-1.6774,0;-5.1753,-1.2911,0;

Duplicates CHEMBL5197242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.sdf

Formula	C₂₇H₂₂N₄O₃
MW	450.5
InChIKey	OWPTYBRYVZNLKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.7769
PSA	75.2
MR	130.646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.85296
PM7_Total_Energy_ev	-5239.59809
PM7_Electronic_Energy_ev	-44348.0593
PM7_Dipole_Debye	3.88023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.557
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	478.05
PM7_COSMO_Volue_cubic_ang	537.02
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.557
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.1489942173211403
OPENEYE_Name	2-(3,4-dimethoxyphenyl)-5-[(~{E})-2-(1,3-diphenylpyrazol-4-yl)vinyl]-1,3,4-oxadiazole
SMILES	c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=Cc4nnc(o4)c5ccc(c(c5)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nnc(o1)/C=C/c1cn(nc1c1ccccc1)c1ccccc1
InChI	1/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3
InChI_3D	1S/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3/b16-14+
AuxInfo	1/0/N:26,27,1,2,3,4,5,6,7,8,10,11,9,24,12,25,13,14,15,16,17,18,19,20,23,21,22,30,29,28,31,33,34,32/E:(5,6)(7,8)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;;;d7s8;s9d13;d14;d10s11;s12;s13d19;s15s17;s16;;s17;s23w24;;;d21;d22;d23s29;s14s18s28;s22s23;s19s26;s20s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s26;s26;s26;s27;s27;s27;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.4374,2.5504,0;3.9712,.8996,0;-1.4729,2.2423,0;-2.0083,.592,0;-3.2432,-4.769,0;2.4809,2.2411,0;3.0148,.5903,0;-4.1928,-5.0826,0;-3.7827,-3.1198,0;1.0015,0,0;-1.2577,1.2604,0;-3.0344,-3.791,0;;2.2648,1.2595,0;-4.9411,-4.4114,0;-4.7398,-3.4267,0;-.3065,.9518,0;-2.0835,-3.4815,0;-.7722,-2.5306,0;-.5888,-.8082,0;-.1833,-1.7223,0;-6.0937,-5.7043,0;-5.2783,-1.7804,0;.5008,1.5426,0;-1.2723,-4.069,0;-.4615,-3.481,0;1.3133,.9518,0;-1.7725,-2.5262,0;-5.8906,-4.7251,0;-5.4843,-2.759,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;3.5427,3.0392,0;4.3428,.565,0;-1.1024,2.5781,0;-1.9056,.1026,0;-2.871,-5.1028,0;2.1108,2.5773,0;2.9116,.101,0;-4.2951,-5.572,0;-3.6782,-2.6309,0;1.2949,-.4049,0;-1.086,-.7553,0;.3139,-1.7752,0;-5.6042,-5.8058,0;-6.5833,-5.6027,0;-6.1953,-6.1939,0;-4.789,-1.8834,0;-5.7676,-1.6774,0;-5.1753,-1.2911,0;
Duplicates	CHEMBL5197242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197242.sdf