CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13327 (11063)

Formula C₂₁H₂₀N₄O₃

MW 376.41

InChIKey KYWCWBXGRWWINE-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.127

PSA 93.21

MR 103.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.40935

PM7_Total_Energy_ev -4479.30877

PM7_Electronic_Energy_ev -35290.11039

PM7_Dipole_Debye 6.48237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 390.75

PM7_COSMO_Volue_cubic_ang 456.2

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.3625

PM7_Electronigativity_ev 5.3625

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 3.2198417030567685

OPENEYE_Name 4-methoxy-~{N}1,~{N}3-bis(3-pyridylmethyl)benzene-1,3-dicarboxamide

SMILES c1cc(cnc1)CNC(=O)c2ccc(c(c2)C(=O)NCc3cccnc3)OC

Canonical_SMILES COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1

InChI 1/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)/f/h24-25H

InChI_3D 1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)

AuxInfo 1/1/N:19,1,2,4,5,3,6,8,9,7,10,11,20,21,14,15,12,13,16,17,18,22,23,24,25,26,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;s1;s2;;;s3d7;s7;s4d10;s5d11;s6d13;s12;s13;;s14;s15;d8s10;d9s11;s17s20;s18s21;d17;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:-.8675,.4975,0;10.3947,-1.0036,0;3.4576,-3.0063,0;;9.5272,-1.5011,0;4.3274,-3.5101,0;4.3273,-1.505,0;-.8675,1.5027,0;10.3946,.0016,0;.8675,1.5027,0;8.6596,.0015,0;3.4619,-2.0063,0;5.1971,-2.0089,0;.8675,.4975,0;8.6597,-1.0037,0;5.2015,-3.014,0;2.5966,-1.505,0;6.0623,-1.5076,0;6.0654,-4.5152,0;1.7328,-.0038,0;7.7944,-1.505,0;0,2.0104,0;9.5271,.5093,0;2.5981,-.505,0;6.9291,-2.0063,0;1.7299,-2.0038,0;6.0608,-.5076,0;6.0668,-3.5152,0;-1.3001,.2469,0;10.8273,-1.2542,0;3.0239,-3.255,0;0,-.5,0;9.5272,-2.0011,0;4.3252,-4.0101,0;4.3273,-1.005,0;-1.3012,1.7514,0;10.8284,.2504,0;1.3012,1.7514,0;8.2259,.2502,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;1.4822,-.4364,0;1.9834,.4289,0;7.5437,-1.0723,0;8.045,-1.9376,0;3.0315,-.2556,0;6.9299,-2.5063,0;

Duplicates DB13327

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.sdf

Formula	C₂₁H₂₀N₄O₃
MW	376.41
InChIKey	KYWCWBXGRWWINE-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.127
PSA	93.21
MR	103.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.40935
PM7_Total_Energy_ev	-4479.30877
PM7_Electronic_Energy_ev	-35290.11039
PM7_Dipole_Debye	6.48237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	390.75
PM7_COSMO_Volue_cubic_ang	456.2
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.3625
PM7_Electronigativity_ev	5.3625
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	3.2198417030567685
OPENEYE_Name	4-methoxy-~{N}1,~{N}3-bis(3-pyridylmethyl)benzene-1,3-dicarboxamide
SMILES	c1cc(cnc1)CNC(=O)c2ccc(c(c2)C(=O)NCc3cccnc3)OC
Canonical_SMILES	COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
InChI	1/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)/f/h24-25H
InChI_3D	1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
AuxInfo	1/1/N:19,1,2,4,5,3,6,8,9,7,10,11,20,21,14,15,12,13,16,17,18,22,23,24,25,26,27,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;s1;s2;;;s3d7;s7;s4d10;s5d11;s6d13;s12;s13;;s14;s15;d8s10;d9s11;s17s20;s18s21;d17;d18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s21;s24;s25;/rC:-.8675,.4975,0;10.3947,-1.0036,0;3.4576,-3.0063,0;;9.5272,-1.5011,0;4.3274,-3.5101,0;4.3273,-1.505,0;-.8675,1.5027,0;10.3946,.0016,0;.8675,1.5027,0;8.6596,.0015,0;3.4619,-2.0063,0;5.1971,-2.0089,0;.8675,.4975,0;8.6597,-1.0037,0;5.2015,-3.014,0;2.5966,-1.505,0;6.0623,-1.5076,0;6.0654,-4.5152,0;1.7328,-.0038,0;7.7944,-1.505,0;0,2.0104,0;9.5271,.5093,0;2.5981,-.505,0;6.9291,-2.0063,0;1.7299,-2.0038,0;6.0608,-.5076,0;6.0668,-3.5152,0;-1.3001,.2469,0;10.8273,-1.2542,0;3.0239,-3.255,0;0,-.5,0;9.5272,-2.0011,0;4.3252,-4.0101,0;4.3273,-1.005,0;-1.3012,1.7514,0;10.8284,.2504,0;1.3012,1.7514,0;8.2259,.2502,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;1.4822,-.4364,0;1.9834,.4289,0;7.5437,-1.0723,0;8.045,-1.9376,0;3.0315,-.2556,0;6.9299,-2.5063,0;
Duplicates	DB13327
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13327.sdf