CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187095_p7 (2528987)

Formula C₂₀H₂₄N₃O₂

MW 338.43

InChIKey GJMYTUICYFADRB-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 176.38493

PM7_Total_Energy_ev -3920.61332

PM7_Electronic_Energy_ev -30660.03649

PM7_Dipole_Debye 19.56917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.296

PM7_LUMO_Energy_ev -4.227

PM7_COSMO_Area_square_ang 373.51

PM7_COSMO_Volue_cubic_ang 413.43

PM7_Electron_Affinity_ev 4.227

PM7_Ionization_Energy_ev 10.296

PM7_Energy_Gap_ev 6.069

PM7_Global_Hardness_ev 3.0345

PM7_Global_Softness_ev 0.32954358213873786

PM7_Chemical_Potential_ev -7.2615

PM7_Electronigativity_ev 7.2615

PM7_Back_Donation_Energy_ev -0.758625

PM7_Electrophilicity_ev 8.68831475531389

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

SMILES c1ccc2c(c1)cccc2n3c(cc(n3)OCC[NH+]4CCOCC4)C

Canonical_SMILES Cc1cc(nn1c1cccc2c1cccc2)OCC[NH+]1CCOCC1

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/p+1/fC20H24N3O2/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.0637,-7.6298,0;5.7866,-6.663,0;2.7228,-8.5851,0;5.3665,-8.3474,0;4.8124,-6.414,0;3.6981,-8.8268,0;2.4469,-7.6179,0;1.97,-4.5836,0;4.3938,-8.1084,0;4.118,-7.1413,0;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;6.5486,-7.7515,0;6.135,-6.3044,0;2.3754,-8.9447,0;5.5045,-8.828,0;4.6746,-5.9333,0;3.836,-9.3074,0;1.9618,-7.4968,0;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 CHEMBL5187095_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.sdf

Formula	C₂₀H₂₄N₃O₂
MW	338.43
InChIKey	GJMYTUICYFADRB-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	176.38493
PM7_Total_Energy_ev	-3920.61332
PM7_Electronic_Energy_ev	-30660.03649
PM7_Dipole_Debye	19.56917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.296
PM7_LUMO_Energy_ev	-4.227
PM7_COSMO_Area_square_ang	373.51
PM7_COSMO_Volue_cubic_ang	413.43
PM7_Electron_Affinity_ev	4.227
PM7_Ionization_Energy_ev	10.296
PM7_Energy_Gap_ev	6.069
PM7_Global_Hardness_ev	3.0345
PM7_Global_Softness_ev	0.32954358213873786
PM7_Chemical_Potential_ev	-7.2615
PM7_Electronigativity_ev	7.2615
PM7_Back_Donation_Energy_ev	-0.758625
PM7_Electrophilicity_ev	8.68831475531389
OPENEYE_Name	4-[2-[5-methyl-1-(1-naphthyl)pyrazol-3-yl]oxyethyl]morpholin-4-ium
SMILES	c1ccc2c(c1)cccc2n3c(cc(n3)OCC[NH+]4CCOCC4)C
Canonical_SMILES	Cc1cc(nn1c1cccc2c1cccc2)OCC[NH+]1CCOCC1
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/p+1/fC20H24N3O2/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.0637,-7.6298,0;5.7866,-6.663,0;2.7228,-8.5851,0;5.3665,-8.3474,0;4.8124,-6.414,0;3.6981,-8.8268,0;2.4469,-7.6179,0;1.97,-4.5836,0;4.3938,-8.1084,0;4.118,-7.1413,0;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;6.5486,-7.7515,0;6.135,-6.3044,0;2.3754,-8.9447,0;5.5045,-8.828,0;4.6746,-5.9333,0;3.836,-9.3074,0;1.9618,-7.4968,0;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	CHEMBL5187095_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187095_p7.sdf