CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07401 (6840)

Formula C₂₂H₁₇N₃O₅

MW 403.39

InChIKey WFDXOXNFNRHQEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.09318

PSA 103.56

MR 106.661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.18183

PM7_Total_Energy_ev -4963.65571

PM7_Electronic_Energy_ev -41306.03254

PM7_Dipole_Debye 3.68012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 380.82

PM7_COSMO_Volue_cubic_ang 475.95

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.1500173577627772

OPENEYE_Name methyl (~{E})-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate

SMILES C(#N)c1ccccc1Oc2cc(ncn2)Oc3ccccc3C(=COC)C(=O)OC

Canonical_SMILES CO/C=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC

InChI 1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3

InChI_3D 1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

AuxInfo 1/0/N:21,22,2,3,4,5,6,7,8,9,10,1,18,11,12,13,19,14,15,16,17,20,23,24,25,26,29,30,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;;;s1d6;d7;d8s12;d9s13;d10;s10;;s13w18;s19;;;t1;d11s16;s11d17;d20;s14s16;s15s17;s18s21;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s21;s21;s21;s22;s22;s22;/rC:-2.6054,2.5078,0;-.8762,4.513,0;-1.7397,-3.7528,0;-.0072,4.018,0;-1.7426,-2.7528,0;-1.7422,4.013,0;-.8751,-4.2553,0;-.0043,3.0128,0;-.8721,-2.2502,0;;1.7348,1.0051,0;-1.7393,3.0078,0;-.0046,-3.7527,0;-.8704,2.5026,0;.0014,-2.7476,0;0,1.0051,0;.8674,-.4976,0;.857,-5.2553,0;.86,-4.2553,0;1.7275,-3.7578,0;1.7186,-6.7578,0;2.5979,-2.2604,0;-3.4714,2.0079,0;.8674,1.5126,0;1.7348,0,0;2.592,-4.2604,0;-.8675,1.5026,0;.8674,-2.2476,0;1.7216,-5.7578,0;1.7304,-2.7578,0;-.8776,5.013,0;-2.1727,-4.0028,0;.4247,4.2699,0;-2.176,-2.5034,0;-2.1756,4.2624,0;-.8758,-4.7553,0;.4301,2.7653,0;-.8735,-1.7502,0;-.4327,-.2506,0;2.1685,1.2538,0;.4233,-5.504,0;2.2186,-6.7593,0;1.2186,-6.7564,0;1.7172,-7.2578,0;2.8467,-2.6942,0;2.3492,-1.8267,0;3.0317,-2.0117,0;

Duplicates DB07401

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.sdf

Formula	C₂₂H₁₇N₃O₅
MW	403.39
InChIKey	WFDXOXNFNRHQEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.09318
PSA	103.56
MR	106.661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.18183
PM7_Total_Energy_ev	-4963.65571
PM7_Electronic_Energy_ev	-41306.03254
PM7_Dipole_Debye	3.68012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	380.82
PM7_COSMO_Volue_cubic_ang	475.95
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.1500173577627772
OPENEYE_Name	methyl (~{E})-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate
SMILES	C(#N)c1ccccc1Oc2cc(ncn2)Oc3ccccc3C(=COC)C(=O)OC
Canonical_SMILES	CO/C=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC
InChI	1/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3
InChI_3D	1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
AuxInfo	1/0/N:21,22,2,3,4,5,6,7,8,9,10,1,18,11,12,13,19,14,15,16,17,20,23,24,25,26,29,30,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;;;s1d6;d7;d8s12;d9s13;d10;s10;;s13w18;s19;;;t1;d11s16;s11d17;d20;s14s16;s15s17;s18s21;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s21;s21;s21;s22;s22;s22;/rC:-2.6054,2.5078,0;-.8762,4.513,0;-1.7397,-3.7528,0;-.0072,4.018,0;-1.7426,-2.7528,0;-1.7422,4.013,0;-.8751,-4.2553,0;-.0043,3.0128,0;-.8721,-2.2502,0;;1.7348,1.0051,0;-1.7393,3.0078,0;-.0046,-3.7527,0;-.8704,2.5026,0;.0014,-2.7476,0;0,1.0051,0;.8674,-.4976,0;.857,-5.2553,0;.86,-4.2553,0;1.7275,-3.7578,0;1.7186,-6.7578,0;2.5979,-2.2604,0;-3.4714,2.0079,0;.8674,1.5126,0;1.7348,0,0;2.592,-4.2604,0;-.8675,1.5026,0;.8674,-2.2476,0;1.7216,-5.7578,0;1.7304,-2.7578,0;-.8776,5.013,0;-2.1727,-4.0028,0;.4247,4.2699,0;-2.176,-2.5034,0;-2.1756,4.2624,0;-.8758,-4.7553,0;.4301,2.7653,0;-.8735,-1.7502,0;-.4327,-.2506,0;2.1685,1.2538,0;.4233,-5.504,0;2.2186,-6.7593,0;1.2186,-6.7564,0;1.7172,-7.2578,0;2.8467,-2.6942,0;2.3492,-1.8267,0;3.0317,-2.0117,0;
Duplicates	DB07401
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07401.sdf