CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12464_p0 (10224)

Formula C₂₀H₂₆N₄O₄

MW 386.45

InChIKey ZGCYVRNZWGUXNQ-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 3.3739

PSA 108.59

MR 103.523

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.15182

PM7_Total_Energy_ev -4732.38906

PM7_Electronic_Energy_ev -36979.04919

PM7_Dipole_Debye 3.11486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 421.04

PM7_COSMO_Volue_cubic_ang 461.81

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 3.2499876022811804

OPENEYE_Name 5-[2-methoxy-4-[(2-tetrahydropyran-4-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide

SMILES c1cc(c(cc1CNCCC2CCOCC2)OC)Oc3cnc(cn3)C(=O)N

Canonical_SMILES COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(cn1)C(=O)N

InChI 1/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/f/h21H2

InChI_3D 1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)

AuxInfo 1/1/N:17,1,2,19,12,13,20,14,15,3,18,4,5,16,6,9,7,8,10,11,23,24,21,22,25,28,26,27/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s5;s9;;;s12;s13;s12s13;;s6;s16;s19;d5s9;s4d10;s11;s18s20;d11;s14s15;s7s10;s8s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;/rC:4.3256,-.5076,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;1.7348,0,0;5.1959,-.0152,0;3.4668,1.0001,0;4.3373,1.5027,0;;1.7348,1.0051,0;-.8653,-.5012,0;10.8273,1.5873,0;10.5152,-.1194,0;11.8161,1.4065,0;11.504,-.3002,0;10.1818,.8234,0;3.48,3.0078,0;6.0583,-.5215,0;8.66,-.0405,0;7.7903,-.5342,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;6.9207,-1.0278,0;-1.732,-.0024,0;12.1594,.4618,0;2.6023,1.5026,0;4.3431,2.5027,0;4.3226,-1.0076,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;2.1675,-.2506,0;10.3953,1.8392,0;11.0008,2.0562,0;10.5115,-.6194,0;10.0221,-.2021,0;11.8182,1.9065,0;12.3087,1.4922,0;11.9344,-.5546,0;11.3291,-.7686,0;9.8625,1.2082,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;6.3115,-.0903,0;5.8051,-.9527,0;8.9068,-.4753,0;8.4131,.3943,0;8.0371,-.969,0;7.5435,-.0993,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;6.917,-1.5278,0;

Duplicates DB12464_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.sdf

Formula	C₂₀H₂₆N₄O₄
MW	386.45
InChIKey	ZGCYVRNZWGUXNQ-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	3.3739
PSA	108.59
MR	103.523
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.15182
PM7_Total_Energy_ev	-4732.38906
PM7_Electronic_Energy_ev	-36979.04919
PM7_Dipole_Debye	3.11486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	421.04
PM7_COSMO_Volue_cubic_ang	461.81
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	3.2499876022811804
OPENEYE_Name	5-[2-methoxy-4-[(2-tetrahydropyran-4-ylethylamino)methyl]phenoxy]pyrazine-2-carboxamide
SMILES	c1cc(c(cc1CNCCC2CCOCC2)OC)Oc3cnc(cn3)C(=O)N
Canonical_SMILES	COc1cc(CNCCC2CCOCC2)ccc1Oc1cnc(cn1)C(=O)N
InChI	1/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)/f/h21H2
InChI_3D	1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25)
AuxInfo	1/1/N:17,1,2,19,12,13,20,14,15,3,18,4,5,16,6,9,7,8,10,11,23,24,21,22,25,28,26,27/E:(5,6)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;d4;s5;s9;;;s12;s13;s12s13;;s6;s16;s19;d5s9;s4d10;s11;s18s20;d11;s14s15;s7s10;s8s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s24;/rC:4.3256,-.5076,0;3.461,-.0051,0;5.2018,.99,0;0,1.0051,0;1.7348,0,0;5.1959,-.0152,0;3.4668,1.0001,0;4.3373,1.5027,0;;1.7348,1.0051,0;-.8653,-.5012,0;10.8273,1.5873,0;10.5152,-.1194,0;11.8161,1.4065,0;11.504,-.3002,0;10.1818,.8234,0;3.48,3.0078,0;6.0583,-.5215,0;8.66,-.0405,0;7.7903,-.5342,0;.8674,-.4976,0;.8674,1.5126,0;-.864,-1.5012,0;6.9207,-1.0278,0;-1.732,-.0024,0;12.1594,.4618,0;2.6023,1.5026,0;4.3431,2.5027,0;4.3226,-1.0076,0;3.0269,-.2532,0;5.637,1.2361,0;-.4337,1.2538,0;2.1675,-.2506,0;10.3953,1.8392,0;11.0008,2.0562,0;10.5115,-.6194,0;10.0221,-.2021,0;11.8182,1.9065,0;12.3087,1.4922,0;11.9344,-.5546,0;11.3291,-.7686,0;9.8625,1.2082,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;6.3115,-.0903,0;5.8051,-.9527,0;8.9068,-.4753,0;8.4131,.3943,0;8.0371,-.969,0;7.5435,-.0993,0;-.4306,-1.7506,0;-1.2966,-1.7518,0;6.917,-1.5278,0;
Duplicates	DB12464_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12464_p0.sdf