CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190860 (2533121)

Formula C₂₂H₃₀N₄O₄

MW 414.5

InChIKey WOITWYYPJBHODL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.8797

PSA 96.81

MR 117.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.87483

PM7_Total_Energy_ev -5032.75296

PM7_Electronic_Energy_ev -42980.23476

PM7_Dipole_Debye 3.35734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 441.71

PM7_COSMO_Volue_cubic_ang 510.68

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.5082071614275585

OPENEYE_Name 2-[(1~{S},3~{R})-3-(2-ethoxyphenoxy)-1-piperidyl]-~{N}-(2-hydroxy-1,1-dimethyl-ethyl)pyrimidine-5-carboxamide

SMILES c1ccc(c(c1)OC2CCCN(C2)c3ncc(cn3)C(=O)NC(C)(C)CO)OCC

Canonical_SMILES CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NC(CO)(C)C

InChI 1/C22H30N4O4/c1-4-29-18-9-5-6-10-19(18)30-17-8-7-11-26(14-17)21-23-12-16(13-24-21)20(28)25-22(2,3)15-27/h5-6,9-10,12-13,17,27H,4,7-8,11,14-15H2,1-3H3,(H,25,28)/f/h25H

InChI_3D 1S/C22H30N4O4/c1-4-29-18-9-5-6-10-19(18)30-17-8-7-11-26(14-17)21-23-12-16(13-24-21)20(28)25-22(2,3)15-27/h5-6,9-10,12-13,17,27H,4,7-8,11,14-15H2,1-3H3,(H,25,28)/t17-/m1/s1

AuxInfo 1/1/N:17,18,19,20,2,1,12,13,4,3,14,5,6,15,21,7,16,9,8,11,10,22,23,24,26,25,28,27,30,29/E:(2,3)(12,13)(23,24)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;s7;;s12;s12;;s13s15;;;;s17;;s18s19s21;s5d10;d6s10;s10s14s15;s11s22;d11;s21;s8s16;s9s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s28;/rC:4.5257,5.8209,0;3.8903,6.5931,0;4.18,4.8825,0;2.8993,6.4253,0;0,1.0051,0;.8674,-.4976,0;;3.1889,4.7147,0;2.5435,5.4852,0;1.7348,1.0051,0;-.8653,-.5012,0;4.3462,1.5027,0;4.3462,2.5028,0;3.4743,1.0026,0;2.6111,2.5077,0;3.4831,3.0078,0;.2824,6.8591,0;-2.5946,-2.5036,0;-2.2305,-1.1371,0;.92,6.0887,0;-1.2281,-2.8677,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-.7269,-3.7331,0;2.8433,3.7763,0;1.5575,5.3183,0;5.0187,5.9043,0;4.0652,7.0615,0;4.4993,4.4977,0;2.5816,6.8115,0;-.4337,1.2538,0;.8674,-.9976,0;4.8387,1.5891,0;4.5163,1.0326,0;4.519,2.9719,0;4.8385,2.415,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;3.8063,3.3893,0;.6676,7.1779,0;-.1028,6.5403,0;-.0364,7.2443,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-1.7978,-.8865,0;-2.4811,-.7044,0;-2.6631,-1.3877,0;.5348,5.7699,0;1.3052,6.4075,0;-.7954,-2.6171,0;-1.6608,-3.1183,0;-.4306,-1.7506,0;-.2269,-3.7324,0;

Duplicates CHEMBL5190860

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.sdf

Formula	C₂₂H₃₀N₄O₄
MW	414.5
InChIKey	WOITWYYPJBHODL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.8797
PSA	96.81
MR	117.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.87483
PM7_Total_Energy_ev	-5032.75296
PM7_Electronic_Energy_ev	-42980.23476
PM7_Dipole_Debye	3.35734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	441.71
PM7_COSMO_Volue_cubic_ang	510.68
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.5082071614275585
OPENEYE_Name	2-[(1~{S},3~{R})-3-(2-ethoxyphenoxy)-1-piperidyl]-~{N}-(2-hydroxy-1,1-dimethyl-ethyl)pyrimidine-5-carboxamide
SMILES	c1ccc(c(c1)OC2CCCN(C2)c3ncc(cn3)C(=O)NC(C)(C)CO)OCC
Canonical_SMILES	CCOc1ccccc1O[C@@H]1CCCN(C1)c1ncc(cn1)C(=O)NC(CO)(C)C
InChI	1/C22H30N4O4/c1-4-29-18-9-5-6-10-19(18)30-17-8-7-11-26(14-17)21-23-12-16(13-24-21)20(28)25-22(2,3)15-27/h5-6,9-10,12-13,17,27H,4,7-8,11,14-15H2,1-3H3,(H,25,28)/f/h25H
InChI_3D	1S/C22H30N4O4/c1-4-29-18-9-5-6-10-19(18)30-17-8-7-11-26(14-17)21-23-12-16(13-24-21)20(28)25-22(2,3)15-27/h5-6,9-10,12-13,17,27H,4,7-8,11,14-15H2,1-3H3,(H,25,28)/t17-/m1/s1
AuxInfo	1/1/N:17,18,19,20,2,1,12,13,4,3,14,5,6,15,21,7,16,9,8,11,10,22,23,24,26,25,28,27,30,29/E:(2,3)(12,13)(23,24)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;;s7;;s12;s12;;s13s15;;;;s17;;s18s19s21;s5d10;d6s10;s10s14s15;s11s22;d11;s21;s8s16;s9s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s26;s28;/rC:4.5257,5.8209,0;3.8903,6.5931,0;4.18,4.8825,0;2.8993,6.4253,0;0,1.0051,0;.8674,-.4976,0;;3.1889,4.7147,0;2.5435,5.4852,0;1.7348,1.0051,0;-.8653,-.5012,0;4.3462,1.5027,0;4.3462,2.5028,0;3.4743,1.0026,0;2.6111,2.5077,0;3.4831,3.0078,0;.2824,6.8591,0;-2.5946,-2.5036,0;-2.2305,-1.1371,0;.92,6.0887,0;-1.2281,-2.8677,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.864,-1.5012,0;-1.732,-.0024,0;-.7269,-3.7331,0;2.8433,3.7763,0;1.5575,5.3183,0;5.0187,5.9043,0;4.0652,7.0615,0;4.4993,4.4977,0;2.5816,6.8115,0;-.4337,1.2538,0;.8674,-.9976,0;4.8387,1.5891,0;4.5163,1.0326,0;4.519,2.9719,0;4.8385,2.415,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;3.8063,3.3893,0;.6676,7.1779,0;-.1028,6.5403,0;-.0364,7.2443,0;-2.344,-2.9363,0;-2.8452,-2.0709,0;-3.0273,-2.7542,0;-1.7978,-.8865,0;-2.4811,-.7044,0;-2.6631,-1.3877,0;.5348,5.7699,0;1.3052,6.4075,0;-.7954,-2.6171,0;-1.6608,-3.1183,0;-.4306,-1.7506,0;-.2269,-3.7324,0;
Duplicates	CHEMBL5190860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190860.sdf