CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189311_p7 (2531377)

Formula C₂₆H₃₅N₄O₃

MW 451.59

InChIKey OMQQYBUSHGNDBS-SNJYTISBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.2228

PSA 67.18

MR 139.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.27879

PM7_Total_Energy_ev -5290.02579

PM7_Electronic_Energy_ev -54296.8198

PM7_Dipole_Debye 15.23869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.081

PM7_COSMO_Area_square_ang 419.81

PM7_COSMO_Volue_cubic_ang 587.59

PM7_Electron_Affinity_ev 3.081

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 8.677

PM7_Global_Hardness_ev 4.3385

PM7_Global_Softness_ev 0.23049441051054512

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -1.084625

PM7_Electrophilicity_ev 6.344241125965195

OPENEYE_Name ~{N}-[2-[[4-[4-[[(4~{S})-4-isopropyl-2-oxo-piperazin-4-ium-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)C[NH+](CC3)C(C)C

Canonical_SMILES C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@@H+](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/p+1/fC26H35N4O3/h29H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.8565,-5.5066,0;3.4707,3.9937,0;3.4692,2.9937,0;4.3345,2.4925,0;.8521,-6.5116,0;-.8783,-5.4989,0;-.8827,-6.504,0;1.7396,-3.0103,0;1.7449,-9.1263,0;.3364,-8.9996,0;5.1983,.9912,0;-.0043,-4.0051,0;3.4663,.9937,0;2.5995,.495,0;1.104,-8.3587,0;0,2.0104,0;-.0087,-5.0051,0;-.0175,-7.0153,0;4.333,1.4925,0;1.724,-5.0092,0;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;1.3447,-6.426,0;1.0228,-6.9816,0;-1.3711,-5.5831,0;-1.0463,-5.028,0;-1.0576,-6.9724,0;-1.3745,-6.4141,0;1.9902,-2.5776,0;2.1722,-3.2609,0;1.4889,-3.4429,0;1.3611,-9.4468,0;2.1287,-8.8059,0;2.0654,-9.5101,0;.0159,-8.6157,0;.6568,-9.3834,0;-.0474,-9.32,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.4957,-4.0073,0;-.5043,-4.0029,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;1.4878,-8.0382,0;-.3413,-7.3963,0;

Duplicates CHEMBL5189311_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.sdf

Formula	C₂₆H₃₅N₄O₃
MW	451.59
InChIKey	OMQQYBUSHGNDBS-SNJYTISBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.2228
PSA	67.18
MR	139.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.27879
PM7_Total_Energy_ev	-5290.02579
PM7_Electronic_Energy_ev	-54296.8198
PM7_Dipole_Debye	15.23869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.081
PM7_COSMO_Area_square_ang	419.81
PM7_COSMO_Volue_cubic_ang	587.59
PM7_Electron_Affinity_ev	3.081
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	8.677
PM7_Global_Hardness_ev	4.3385
PM7_Global_Softness_ev	0.23049441051054512
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-1.084625
PM7_Electrophilicity_ev	6.344241125965195
OPENEYE_Name	~{N}-[2-[[4-[4-[[(4~{S})-4-isopropyl-2-oxo-piperazin-4-ium-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)C[NH+](CC3)C(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@@H+](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/p+1/fC26H35N4O3/h29H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;.8565,-5.5066,0;3.4707,3.9937,0;3.4692,2.9937,0;4.3345,2.4925,0;.8521,-6.5116,0;-.8783,-5.4989,0;-.8827,-6.504,0;1.7396,-3.0103,0;1.7449,-9.1263,0;.3364,-8.9996,0;5.1983,.9912,0;-.0043,-4.0051,0;3.4663,.9937,0;2.5995,.495,0;1.104,-8.3587,0;0,2.0104,0;-.0087,-5.0051,0;-.0175,-7.0153,0;4.333,1.4925,0;1.724,-5.0092,0;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;1.3447,-6.426,0;1.0228,-6.9816,0;-1.3711,-5.5831,0;-1.0463,-5.028,0;-1.0576,-6.9724,0;-1.3745,-6.4141,0;1.9902,-2.5776,0;2.1722,-3.2609,0;1.4889,-3.4429,0;1.3611,-9.4468,0;2.1287,-8.8059,0;2.0654,-9.5101,0;.0159,-8.6157,0;.6568,-9.3834,0;-.0474,-9.32,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;.4957,-4.0073,0;-.5043,-4.0029,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;1.4878,-8.0382,0;-.3413,-7.3963,0;
Duplicates	CHEMBL5189311_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189311_p7.sdf