CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189311_p0 (2531376)

Formula C₂₆H₃₄N₄O₃

MW 450.58

InChIKey OMQQYBUSHGNDBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

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 2.7

logP 3.0086

PSA 65.98

MR 138.111

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.49422

PM7_Total_Energy_ev -5282.40532

PM7_Electronic_Energy_ev -51837.42798

PM7_Dipole_Debye 7.48209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 450.68

PM7_COSMO_Volue_cubic_ang 585.48

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.5530790760556896

OPENEYE_Name ~{N}-[2-[[4-[4-[[(4~{S})-4-isopropyl-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)C(C)C

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

InChI 1/C26H34N4O3/c1-6-25(31)28(5)13-14-33-24-16-27-10-9-23(24)21-7-8-22(20(4)15-21)17-30-12-11-29(19(2)3)18-26(30)32/h6-10,15-16,19H,1,11-14,17-18H2,2-5H3

InChI_3D 1S/C26H34N4O3/c1-6-25(31)28(5)13-14-33-24-16-27-10-9-23(24)21-7-8-22(20(4)15-21)17-30-12-11-29(19(2)3)18-26(30)32/h6-10,15-16,19H,1,11-14,17-18H2,2-5H3

AuxInfo 1/0/N:13,20,21,19,22,14,1,2,3,5,18,17,24,25,4,6,23,16,26,10,7,9,8,11,15,12,27,30,29,28,32,31,33/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;s9;;s24;s20s21;s5d6;s12s17s23;s16s18s26;s15s22s24;d12;d15;s11s25;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;s24;s24;s25;s25;s26;/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;.0296,-9.7653,0;-.9748,-8.7697,0;5.1983,.9912,0;.0043,-4.0051,0;3.4663,.9937,0;2.5995,.495,0;.0252,-8.7653,0;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;.5296,-9.7631,0;-.4704,-9.7675,0;.0318,-10.2653,0;-.9726,-9.2697,0;-.977,-8.2697,0;-1.4748,-8.7719,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.5043,-4.0029,0;-.4957,-4.0073,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;.5252,-8.7631,0;

Duplicates CHEMBL5189311_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.sdf

Formula	C₂₆H₃₄N₄O₃
MW	450.58
InChIKey	OMQQYBUSHGNDBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
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	2.7
logP	3.0086
PSA	65.98
MR	138.111
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.49422
PM7_Total_Energy_ev	-5282.40532
PM7_Electronic_Energy_ev	-51837.42798
PM7_Dipole_Debye	7.48209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	450.68
PM7_COSMO_Volue_cubic_ang	585.48
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.5530790760556896
OPENEYE_Name	~{N}-[2-[[4-[4-[[(4~{S})-4-isopropyl-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)C(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CCN(CC1=O)C(C)C)C
InChI	1/C26H34N4O3/c1-6-25(31)28(5)13-14-33-24-16-27-10-9-23(24)21-7-8-22(20(4)15-21)17-30-12-11-29(19(2)3)18-26(30)32/h6-10,15-16,19H,1,11-14,17-18H2,2-5H3
InChI_3D	1S/C26H34N4O3/c1-6-25(31)28(5)13-14-33-24-16-27-10-9-23(24)21-7-8-22(20(4)15-21)17-30-12-11-29(19(2)3)18-26(30)32/h6-10,15-16,19H,1,11-14,17-18H2,2-5H3
AuxInfo	1/0/N:13,20,21,19,22,14,1,2,3,5,18,17,24,25,4,6,23,16,26,10,7,9,8,11,15,12,27,30,29,28,32,31,33/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;s9;;s24;s20s21;s5d6;s12s17s23;s16s18s26;s15s22s24;d12;d15;s11s25;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;s24;s24;s25;s25;s26;/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;.0296,-9.7653,0;-.9748,-8.7697,0;5.1983,.9912,0;.0043,-4.0051,0;3.4663,.9937,0;2.5995,.495,0;.0252,-8.7653,0;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;.5296,-9.7631,0;-.4704,-9.7675,0;.0318,-10.2653,0;-.9726,-9.2697,0;-.977,-8.2697,0;-1.4748,-8.7719,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.5043,-4.0029,0;-.4957,-4.0073,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;.5252,-8.7631,0;
Duplicates	CHEMBL5189311_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p0.sdf