CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188750_p0 (2530744)

Formula C₂₈H₃₈N₄O₃

MW 478.63

InChIKey GDDKIYKERBDZEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.6463

PSA 65.98

MR 147.465

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.66796

PM7_Total_Energy_ev -5582.23348

PM7_Electronic_Energy_ev -57356.25432

PM7_Dipole_Debye 6.33672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 473.46

PM7_COSMO_Volue_cubic_ang 638.54

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.587546871253896

OPENEYE_Name ~{N}-[2-[[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-2-oxo-piperazin-1-yl]methyl]-3-methyl-phenyl]-3-pyridyl]oxy]ethyl]-~{N}-methyl-prop-2-enamide

SMILES c1cc(c(cc1c2ccncc2OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC(C)(C)C

Canonical_SMILES C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C)C

InChI 1/C28H38N4O3/c1-7-26(33)30(6)14-15-35-25-17-29-11-10-24(25)22-8-9-23(21(2)16-22)18-32-13-12-31(19-27(32)34)20-28(3,4)5/h7-11,16-17H,1,12-15,18-20H2,2-6H3

InChI_3D 1S/C28H38N4O3/c1-7-26(33)30(6)14-15-35-25-17-29-11-10-24(25)22-8-9-23(21(2)16-22)18-32-13-12-31(19-27(32)34)20-28(3,4)5/h7-11,16-17H,1,12-15,18-20H2,2-6H3

AuxInfo 1/0/N:13,19,20,21,22,23,14,1,2,3,5,18,17,26,27,4,6,24,16,25,10,7,9,8,11,15,12,28,29,32,31,30,34,33,35/E:(3,4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;;s9;;;s26;s20s21s22s25;s5d6;s12s17s24;s16s18s25;s15s23s26;d12;d15;s11s27;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,.4975,0;.8783,-5.4989,0;3.4707,3.9937,0;3.4692,2.9937,0;4.3345,2.4925,0;.8827,-6.504,0;-.8565,-5.5066,0;-.8521,-6.5116,0;-1.7396,-3.0103,0;.0307,-10.0153,0;-.9737,-9.0197,0;1.0263,-9.0109,0;5.1983,.9912,0;.0043,-4.0051,0;.0219,-8.0153,0;3.4663,.9937,0;2.5995,.495,0;.0263,-9.0153,0;0,2.0104,0;.0087,-5.0051,0;.0175,-7.0153,0;4.333,1.4925,0;1.7414,-4.9939,0;5.2012,2.9912,0;1.7328,-.0038,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.038,4.2444,0;3.904,4.2431,0;3.0358,2.7444,0;1.3745,-6.4141,0;1.0576,-6.9724,0;-1.3486,-5.5951,0;-1.0287,-5.0371,0;-1.0228,-6.9816,0;-1.3447,-6.426,0;-1.9902,-2.5776,0;-2.1722,-3.2609,0;-1.4889,-3.4429,0;.5307,-10.0131,0;-.4693,-10.0175,0;.0329,-10.5153,0;-.9715,-9.5197,0;-.9759,-8.5197,0;-1.4737,-9.0219,0;1.0241,-8.5109,0;1.0285,-9.5109,0;1.5263,-9.0087,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.5043,-4.0029,0;-.4957,-4.0073,0;-.4781,-8.0175,0;.5219,-8.0131,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;

Duplicates CHEMBL5188750_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.sdf

Formula	C₂₈H₃₈N₄O₃
MW	478.63
InChIKey	GDDKIYKERBDZEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.6463
PSA	65.98
MR	147.465
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.66796
PM7_Total_Energy_ev	-5582.23348
PM7_Electronic_Energy_ev	-57356.25432
PM7_Dipole_Debye	6.33672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	473.46
PM7_COSMO_Volue_cubic_ang	638.54
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.587546871253896
OPENEYE_Name	~{N}-[2-[[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-2-oxo-piperazin-1-yl]methyl]-3-methyl-phenyl]-3-pyridyl]oxy]ethyl]-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c(cc1c2ccncc2OCCN(C(=O)C=C)C)C)CN3C(=O)CN(CC3)CC(C)(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CCN(CC1=O)CC(C)(C)C)C
InChI	1/C28H38N4O3/c1-7-26(33)30(6)14-15-35-25-17-29-11-10-24(25)22-8-9-23(21(2)16-22)18-32-13-12-31(19-27(32)34)20-28(3,4)5/h7-11,16-17H,1,12-15,18-20H2,2-6H3
InChI_3D	1S/C28H38N4O3/c1-7-26(33)30(6)14-15-35-25-17-29-11-10-24(25)22-8-9-23(21(2)16-22)18-32-13-12-31(19-27(32)34)20-28(3,4)5/h7-11,16-17H,1,12-15,18-20H2,2-6H3
AuxInfo	1/0/N:13,19,20,21,22,23,14,1,2,3,5,18,17,26,27,4,6,24,16,25,10,7,9,8,11,15,12,28,29,32,31,30,34,33,35/E:(3,4,5)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;;s9;;;s26;s20s21s22s25;s5d6;s12s17s24;s16s18s25;s15s23s26;d12;d15;s11s27;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8653,-1.5013,0;.8697,-2.5013,0;-.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.0001,-3.0052,0;-.8743,-2.509,0;.8675,.4975,0;.8783,-5.4989,0;3.4707,3.9937,0;3.4692,2.9937,0;4.3345,2.4925,0;.8827,-6.504,0;-.8565,-5.5066,0;-.8521,-6.5116,0;-1.7396,-3.0103,0;.0307,-10.0153,0;-.9737,-9.0197,0;1.0263,-9.0109,0;5.1983,.9912,0;.0043,-4.0051,0;.0219,-8.0153,0;3.4663,.9937,0;2.5995,.495,0;.0263,-9.0153,0;0,2.0104,0;.0087,-5.0051,0;.0175,-7.0153,0;4.333,1.4925,0;1.7414,-4.9939,0;5.2012,2.9912,0;1.7328,-.0038,0;1.298,-1.2506,0;1.3034,-2.75,0;-1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.038,4.2444,0;3.904,4.2431,0;3.0358,2.7444,0;1.3745,-6.4141,0;1.0576,-6.9724,0;-1.3486,-5.5951,0;-1.0287,-5.0371,0;-1.0228,-6.9816,0;-1.3447,-6.426,0;-1.9902,-2.5776,0;-2.1722,-3.2609,0;-1.4889,-3.4429,0;.5307,-10.0131,0;-.4693,-10.0175,0;.0329,-10.5153,0;-.9715,-9.5197,0;-.9759,-8.5197,0;-1.4737,-9.0219,0;1.0241,-8.5109,0;1.0285,-9.5109,0;1.5263,-9.0087,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.5043,-4.0029,0;-.4957,-4.0073,0;-.4781,-8.0175,0;.5219,-8.0131,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;
Duplicates	CHEMBL5188750_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p0.sdf