CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16881_p7 (13181)

Formula C₂₀H₂₄N₃O₂

MW 338.43

InChIKey DGPGXHRHNRYVDH-KGJGQEPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.197

PSA 40.72

MR 103.308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.66042

PM7_Total_Energy_ev -3920.71747

PM7_Electronic_Energy_ev -30030.58446

PM7_Dipole_Debye 21.32739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.401

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 376.8

PM7_COSMO_Volue_cubic_ang 414.86

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 10.401

PM7_Energy_Gap_ev 6.159

PM7_Global_Hardness_ev 3.0795

PM7_Global_Softness_ev 0.324728040266277

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.769875

PM7_Electrophilicity_ev 8.703419751583048

OPENEYE_Name 4-[2-[5-methyl-1-(2-naphthyl)pyrazol-3-yl]oxyethyl]morpholin-4-ium

SMILES c1ccc2cc(ccc2c1)n3c(cc(n3)OCC[NH+]4CCOCC4)C

Canonical_SMILES Cc1cc(nn1c1ccc2c(c1)cccc2)OCC[NH+]1CCOCC1

InChI 1/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3/p+1/fC20H24N3O2/h22H/q+1

InChI_3D 1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,14,15,19,16,17,20,8,7,12,9,10,11,13,21,23,22,24,25/E:(8,9)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s8;;;s14;s15;s12;;s19;d13;s11s12s21;s14s15s19;s16s17;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.2731,-10.5072,0;2.298,-10.2609,0;3.9682,-9.7876,0;2.0182,-9.2951,0;4.3944,-8.1048,0;4.1218,-7.1376,0;2.4437,-7.6148,0;1.97,-4.5836,0;3.6985,-8.823,0;2.7231,-8.5779,0;3.1464,-6.8926,0;1.9336,-5.5845,0;2.9322,-4.3119,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.1031,-6.1415,0;1.9911,-1.8392,0;2.6331,-2.6058,0;3.4934,-5.1401,0;2.8735,-5.9306,0;.8675,-.4975,0;.8675,1.5129,0;3.2752,-3.3725,0;3.4101,-10.988,0;1.9506,-10.6205,0;4.453,-9.9102,0;1.5334,-9.1726,0;4.8792,-8.2273,0;4.4703,-6.7791,0;1.9586,-7.4937,0;1.5768,-4.2747,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3817,-6.5568,0;.8246,-5.7263,0;.6879,-6.42,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;

Duplicates DB16881_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.sdf

Formula	C₂₀H₂₄N₃O₂
MW	338.43
InChIKey	DGPGXHRHNRYVDH-KGJGQEPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.197
PSA	40.72
MR	103.308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.66042
PM7_Total_Energy_ev	-3920.71747
PM7_Electronic_Energy_ev	-30030.58446
PM7_Dipole_Debye	21.32739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.401
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	376.8
PM7_COSMO_Volue_cubic_ang	414.86
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	10.401
PM7_Energy_Gap_ev	6.159
PM7_Global_Hardness_ev	3.0795
PM7_Global_Softness_ev	0.324728040266277
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.769875
PM7_Electrophilicity_ev	8.703419751583048
OPENEYE_Name	4-[2-[5-methyl-1-(2-naphthyl)pyrazol-3-yl]oxyethyl]morpholin-4-ium
SMILES	c1ccc2cc(ccc2c1)n3c(cc(n3)OCC[NH+]4CCOCC4)C
Canonical_SMILES	Cc1cc(nn1c1ccc2c(c1)cccc2)OCC[NH+]1CCOCC1
InChI	1/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3/p+1/fC20H24N3O2/h22H/q+1
InChI_3D	1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,14,15,19,16,17,20,8,7,12,9,10,11,13,21,23,22,24,25/E:(8,9)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s8;;;s14;s15;s12;;s19;d13;s11s12s21;s14s15s19;s16s17;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:3.2731,-10.5072,0;2.298,-10.2609,0;3.9682,-9.7876,0;2.0182,-9.2951,0;4.3944,-8.1048,0;4.1218,-7.1376,0;2.4437,-7.6148,0;1.97,-4.5836,0;3.6985,-8.823,0;2.7231,-8.5779,0;3.1464,-6.8926,0;1.9336,-5.5845,0;2.9322,-4.3119,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.1031,-6.1415,0;1.9911,-1.8392,0;2.6331,-2.6058,0;3.4934,-5.1401,0;2.8735,-5.9306,0;.8675,-.4975,0;.8675,1.5129,0;3.2752,-3.3725,0;3.4101,-10.988,0;1.9506,-10.6205,0;4.453,-9.9102,0;1.5334,-9.1726,0;4.8792,-8.2273,0;4.4703,-6.7791,0;1.9586,-7.4937,0;1.5768,-4.2747,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3817,-6.5568,0;.8246,-5.7263,0;.6879,-6.42,0;1.6077,-2.1602,0;2.3744,-1.5181,0;3.0165,-2.2848,0;2.2498,-2.9269,0;.5465,-.8808,0;
Duplicates	DB16881_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p7.sdf