CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12008_p7 (9742)

Formula C₁₈H₂₀N₇O₂

MW 366.4

InChIKey DOTGPNHGTYJDEP-KCWHKZPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.57438

PSA 136.38

MR 100.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.35889

PM7_Total_Energy_ev -4365.01019

PM7_Electronic_Energy_ev -35398.76517

PM7_Dipole_Debye 13.36173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.688

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 374.42

PM7_COSMO_Volue_cubic_ang 434.61

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 11.688

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -7.7495

PM7_Electronigativity_ev 7.7495

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 7.62406376158436

OPENEYE_Name 3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1~{H}-pyrazol-5-yl]-3-methoxy-phenoxy]propylammonium

SMILES C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cccc3OCCC[NH3+])OC

Canonical_SMILES [NH3+]CCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC

InChI 1/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/p+1/fC18H20N7O2/h19,23-24H/q+1

InChI_3D 1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/p+1

AuxInfo 1/1/N:15,2,16,3,4,17,18,5,1,6,7,8,12,10,11,13,14,9,24,19,20,21,25,23,22,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d6;;s3d9;d4s9;d5s9;s5;s7;;;s16;s16;t1;d7s8;s6d14;d13;s12s22;s17;s13s14;s10s15;s11s18;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;s24;/rC:-.8653,-.5012,0;8.0367,.9802,0;7.4452,1.7866,0;7.6294,.0613,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.4505,1.6833,0;6.6306,-.0514,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.2691,3.4058,0;7.4037,-2.5817,0;7.9928,-3.3897,0;6.8145,-1.7736,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;8.582,-4.1977,0;2.6023,1.5026,0;5.8626,2.4921,0;6.2254,-.9656,0;8.5338,1.0341,0;7.6478,2.2437,0;7.9252,-.3419,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;6.7259,3.2025,0;5.8123,3.609,0;6.4723,3.8626,0;6.9997,-2.8762,0;7.8077,-2.2871,0;8.3968,-3.0951,0;7.5888,-3.6843,0;6.4105,-2.0682,0;7.2185,-1.4791,0;4.7506,-.6633,0;8.986,-3.9032,0;8.1779,-4.4923,0;2.6037,2.0026,0;8.8765,-4.6017,0;

Duplicates DB12008_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.sdf

Formula	C₁₈H₂₀N₇O₂
MW	366.4
InChIKey	DOTGPNHGTYJDEP-KCWHKZPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.57438
PSA	136.38
MR	100.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.35889
PM7_Total_Energy_ev	-4365.01019
PM7_Electronic_Energy_ev	-35398.76517
PM7_Dipole_Debye	13.36173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.688
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	374.42
PM7_COSMO_Volue_cubic_ang	434.61
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	11.688
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-7.7495
PM7_Electronigativity_ev	7.7495
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	7.62406376158436
OPENEYE_Name	3-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1~{H}-pyrazol-5-yl]-3-methoxy-phenoxy]propylammonium
SMILES	C(#N)c1cnc(cn1)Nc2cc([nH]n2)c3c(cccc3OCCC[NH3+])OC
Canonical_SMILES	[NH3+]CCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC
InChI	1/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/p+1/fC18H20N7O2/h19,23-24H/q+1
InChI_3D	1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)/p+1
AuxInfo	1/1/N:15,2,16,3,4,17,18,5,1,6,7,8,12,10,11,13,14,9,24,19,20,21,25,23,22,26,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1d6;;s3d9;d4s9;d5s9;s5;s7;;;s16;s16;t1;d7s8;s6d14;d13;s12s22;s17;s13s14;s10s15;s11s18;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s24;s25;s24;/rC:-.8653,-.5012,0;8.0367,.9802,0;7.4452,1.7866,0;7.6294,.0613,0;4.3803,1.4069,0;0,1.0051,0;1.7348,0,0;;6.0432,.7643,0;6.4505,1.6833,0;6.6306,-.0514,0;5.0486,.661,0;3.4668,1.0001,0;1.7348,1.0051,0;6.2691,3.4058,0;7.4037,-2.5817,0;7.9928,-3.3897,0;6.8145,-1.7736,0;-1.7307,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;3.5655,.0046,0;4.5477,-.2063,0;8.582,-4.1977,0;2.6023,1.5026,0;5.8626,2.4921,0;6.2254,-.9656,0;8.5338,1.0341,0;7.6478,2.2437,0;7.9252,-.3419,0;4.4848,1.8959,0;-.4337,1.2538,0;2.1675,-.2506,0;6.7259,3.2025,0;5.8123,3.609,0;6.4723,3.8626,0;6.9997,-2.8762,0;7.8077,-2.2871,0;8.3968,-3.0951,0;7.5888,-3.6843,0;6.4105,-2.0682,0;7.2185,-1.4791,0;4.7506,-.6633,0;8.986,-3.9032,0;8.1779,-4.4923,0;2.6037,2.0026,0;8.8765,-4.6017,0;
Duplicates	DB12008_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12008_p7.sdf