CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16881_p0 (13180)

Formula C₂₀H₂₃N₃O₂

MW 337.42

InChIKey DGPGXHRHNRYVDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.9828

PSA 39.52

MR 102.345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.10477

PM7_Total_Energy_ev -3913.70709

PM7_Electronic_Energy_ev -29644.3663

PM7_Dipole_Debye 2.94236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 374.67

PM7_COSMO_Volue_cubic_ang 409.33

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.031935564964276

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

SMILES c1ccc2cc(ccc2c1)n3c(cc(n3)OCCN4CCOCC4)C

Canonical_SMILES Cc1cc(nn1c1ccc2c(c1)cccc2)OCCN1CCOCC1

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

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

AuxInfo 1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4499,-8.9661,0;6.0394,-8.1512,0;4.4549,-8.8607,0;5.6338,-7.2311,0;3.0478,-7.8442,0;2.6358,-6.9277,0;4.2287,-6.2161,0;2.6458,-3.588,0;4.0424,-7.9479,0;4.6329,-7.1338,0;3.2263,-6.1136,0;3.3162,-4.332,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3106,-4.2259,0;.8675,-1.4975,0;.8675,-2.4975,0;1.8351,-4.9927,0;2.8179,-5.2008,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-3.4975,0;5.6536,-9.4227,0;6.5366,-8.2039,0;4.162,-9.2659,0;5.9268,-6.826,0;2.7548,-8.2494,0;2.1384,-6.8765,0;4.5229,-5.8118,0;2.7489,-3.0988,0;-.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;4.3636,-4.723,0;4.2575,-3.7287,0;4.8077,-4.1728,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;

Duplicates DB16881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.sdf

Formula	C₂₀H₂₃N₃O₂
MW	337.42
InChIKey	DGPGXHRHNRYVDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.9828
PSA	39.52
MR	102.345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.10477
PM7_Total_Energy_ev	-3913.70709
PM7_Electronic_Energy_ev	-29644.3663
PM7_Dipole_Debye	2.94236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	374.67
PM7_COSMO_Volue_cubic_ang	409.33
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.031935564964276
OPENEYE_Name	4-[2-[5-methyl-1-(2-naphthyl)pyrazol-3-yl]oxyethyl]morpholine
SMILES	c1ccc2cc(ccc2c1)n3c(cc(n3)OCCN4CCOCC4)C
Canonical_SMILES	Cc1cc(nn1c1ccc2c(c1)cccc2)OCCN1CCOCC1
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
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
AuxInfo	1/0/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)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.4499,-8.9661,0;6.0394,-8.1512,0;4.4549,-8.8607,0;5.6338,-7.2311,0;3.0478,-7.8442,0;2.6358,-6.9277,0;4.2287,-6.2161,0;2.6458,-3.588,0;4.0424,-7.9479,0;4.6329,-7.1338,0;3.2263,-6.1136,0;3.3162,-4.332,0;1.7335,-3.9975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.3106,-4.2259,0;.8675,-1.4975,0;.8675,-2.4975,0;1.8351,-4.9927,0;2.8179,-5.2008,0;.8675,-.4975,0;.8675,1.5129,0;.8675,-3.4975,0;5.6536,-9.4227,0;6.5366,-8.2039,0;4.162,-9.2659,0;5.9268,-6.826,0;2.7548,-8.2494,0;2.1384,-6.8765,0;4.5229,-5.8118,0;2.7489,-3.0988,0;-.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;4.3636,-4.723,0;4.2575,-3.7287,0;4.8077,-4.1728,0;.3675,-1.4975,0;1.3675,-1.4975,0;.3675,-2.4975,0;1.3675,-2.4975,0;
Duplicates	DB16881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16881_p0.sdf