CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187095_p0 (2528986)

Formula C₂₀H₂₃N₃O₂

MW 337.42

InChIKey GJMYTUICYFADRB-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 30.97339

PM7_Total_Energy_ev -3913.59657

PM7_Electronic_Energy_ev -30266.77081

PM7_Dipole_Debye 2.96399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 371.93

PM7_COSMO_Volue_cubic_ang 408.98

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.9511455734406438

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

SMILES c1ccc2c(c1)cccc2n3c(cc(n3)OCCN4CCOCC4)C

Canonical_SMILES Cc1cc(nn1c1cccc2c1cccc2)OCCN1CCOCC1

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

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

AuxInfo 1/0/N:18,1,2,3,4,6,5,7,14,15,19,16,17,20,8,12,9,10,11,13,21,23,22,24,25/E:(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;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:1.463,-8.5517,0;1.0548,-7.6326,0;4.6377,-7.1391,0;2.4583,-8.6544,0;1.6418,-6.8162,0;4.0451,-7.9507,0;4.2283,-6.2206,0;2.6458,-3.588,0;3.0505,-7.8466,0;2.6411,-6.928,0;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;1.1694,-8.9564,0;.5574,-7.5814,0;5.1349,-7.1919,0;2.6611,-9.1114,0;1.4388,-6.3593,0;4.2481,-8.4076,0;4.5224,-5.8162,0;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 CHEMBL5187095_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.sdf

Formula	C₂₀H₂₃N₃O₂
MW	337.42
InChIKey	GJMYTUICYFADRB-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	30.97339
PM7_Total_Energy_ev	-3913.59657
PM7_Electronic_Energy_ev	-30266.77081
PM7_Dipole_Debye	2.96399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	371.93
PM7_COSMO_Volue_cubic_ang	408.98
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.9511455734406438
OPENEYE_Name	4-[2-[5-methyl-1-(1-naphthyl)pyrazol-3-yl]oxyethyl]morpholine
SMILES	c1ccc2c(c1)cccc2n3c(cc(n3)OCCN4CCOCC4)C
Canonical_SMILES	Cc1cc(nn1c1cccc2c1cccc2)OCCN1CCOCC1
InChI	1/C20H23N3O2/c1-16-15-20(25-14-11-22-9-12-24-13-10-22)21-23(16)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,15H,9-14H2,1H3
InChI_3D	1S/C20H23N3O2/c1-16-15-20(25-14-11-22-9-12-24-13-10-22)21-23(16)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,15H,9-14H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,6,5,7,14,15,19,16,17,20,8,12,9,10,11,13,21,23,22,24,25/E:(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4s6;d5s9;d7s10;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:1.463,-8.5517,0;1.0548,-7.6326,0;4.6377,-7.1391,0;2.4583,-8.6544,0;1.6418,-6.8162,0;4.0451,-7.9507,0;4.2283,-6.2206,0;2.6458,-3.588,0;3.0505,-7.8466,0;2.6411,-6.928,0;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;1.1694,-8.9564,0;.5574,-7.5814,0;5.1349,-7.1919,0;2.6611,-9.1114,0;1.4388,-6.3593,0;4.2481,-8.4076,0;4.5224,-5.8162,0;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	CHEMBL5187095_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p0.sdf