CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07833 (7327)

Formula C₂₄H₁₈N₄O₂

MW 394.43

InChIKey PMMLSQFPBFKLHH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.21738

PSA 91.81

MR 114.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.5574

PM7_Total_Energy_ev -4524.41861

PM7_Electronic_Energy_ev -34766.07738

PM7_Dipole_Debye 7.50262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 426.19

PM7_COSMO_Volue_cubic_ang 468.19

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.389

PM7_Global_Hardness_ev 4.1945

PM7_Global_Softness_ev 0.23840743831207534

PM7_Chemical_Potential_ev -5.2235

PM7_Electronigativity_ev 5.2235

PM7_Back_Donation_Energy_ev -1.048625

PM7_Electrophilicity_ev 3.252467785194898

OPENEYE_Name ~{N}-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

SMILES C(#N)c1cccc(c1)NC(=O)c2ccc(cc2)c3cc(ccc3C)c4nnc(o4)C

Canonical_SMILES N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C

InChI 1/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)/f/h26H

InChI_3D 1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)

AuxInfo 1/1/N:23,24,2,3,10,9,6,4,5,7,8,11,12,1,18,21,13,14,17,15,19,16,22,20,25,28,27,26,29,30/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s5;d6;s2;;;s1s3d11;s4d5;s6d12;s12s14;s7d8;s9d16;d10s11;s15;;s17;s18;s21;t1;d20;d21s26;s19s22;d22;s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s28;/rC:10.5206,-3.6951,0;8.4012,-5.2829,0;9.3527,-4.9753,0;4.8951,-.9244,0;3.7286,-2.2086,0;1.1579,1.2862,0;5.6392,-1.6002,0;4.4727,-2.8845,0;2.1144,1.5955,0;7.6571,-4.6071,0;8.8237,-3.3228,0;1.6918,-.3647,0;9.5678,-3.9986,0;3.9436,-1.232,0;.9515,.3077,0;2.6482,-.0554,0;5.4318,-2.5837,0;2.8644,.9263,0;7.8646,-3.6236,0;;-1.6198,0,0;6.172,-3.2561,0;3.8159,1.2339,0;-2.571,.3086,0;11.4734,-3.3916,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.1244,-2.9512,0;5.9598,-4.2333,0;-.8125,.5908,0;8.2958,-5.7717,0;9.7229,-5.3114,0;5.0005,-.4356,0;3.2522,-2.3604,0;.7863,1.6207,0;6.115,-1.4464,0;4.3651,-3.3728,0;2.2176,2.0847,0;7.1814,-4.7609,0;8.9312,-2.8345,0;1.5864,-.8534,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;7.2305,-2.4626,0;

Duplicates DB07833

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.sdf

Formula	C₂₄H₁₈N₄O₂
MW	394.43
InChIKey	PMMLSQFPBFKLHH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.21738
PSA	91.81
MR	114.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.5574
PM7_Total_Energy_ev	-4524.41861
PM7_Electronic_Energy_ev	-34766.07738
PM7_Dipole_Debye	7.50262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	426.19
PM7_COSMO_Volue_cubic_ang	468.19
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.389
PM7_Global_Hardness_ev	4.1945
PM7_Global_Softness_ev	0.23840743831207534
PM7_Chemical_Potential_ev	-5.2235
PM7_Electronigativity_ev	5.2235
PM7_Back_Donation_Energy_ev	-1.048625
PM7_Electrophilicity_ev	3.252467785194898
OPENEYE_Name	~{N}-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILES	C(#N)c1cccc(c1)NC(=O)c2ccc(cc2)c3cc(ccc3C)c4nnc(o4)C
Canonical_SMILES	N#Cc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C
InChI	1/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)/f/h26H
InChI_3D	1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
AuxInfo	1/1/N:23,24,2,3,10,9,6,4,5,7,8,11,12,1,18,21,13,14,17,15,19,16,22,20,25,28,27,26,29,30/E:(8,9)(10,11)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s5;d6;s2;;;s1s3d11;s4d5;s6d12;s12s14;s7d8;s9d16;d10s11;s15;;s17;s18;s21;t1;d20;d21s26;s19s22;d22;s20s21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s28;/rC:10.5206,-3.6951,0;8.4012,-5.2829,0;9.3527,-4.9753,0;4.8951,-.9244,0;3.7286,-2.2086,0;1.1579,1.2862,0;5.6392,-1.6002,0;4.4727,-2.8845,0;2.1144,1.5955,0;7.6571,-4.6071,0;8.8237,-3.3228,0;1.6918,-.3647,0;9.5678,-3.9986,0;3.9436,-1.232,0;.9515,.3077,0;2.6482,-.0554,0;5.4318,-2.5837,0;2.8644,.9263,0;7.8646,-3.6236,0;;-1.6198,0,0;6.172,-3.2561,0;3.8159,1.2339,0;-2.571,.3086,0;11.4734,-3.3916,0;-.3118,-.9518,0;-1.3133,-.9518,0;7.1244,-2.9512,0;5.9598,-4.2333,0;-.8125,.5908,0;8.2958,-5.7717,0;9.7229,-5.3114,0;5.0005,-.4356,0;3.2522,-2.3604,0;.7863,1.6207,0;6.115,-1.4464,0;4.3651,-3.3728,0;2.2176,2.0847,0;7.1814,-4.7609,0;8.9312,-2.8345,0;1.5864,-.8534,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-2.4167,.7842,0;-2.7253,-.167,0;-3.0466,.4629,0;7.2305,-2.4626,0;
Duplicates	DB07833
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07833.sdf