CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188750_p7 (2530745)

Formula C₂₈H₃₉N₄O₃

MW 479.64

InChIKey GDDKIYKERBDZEJ-XRPXGTGBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

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 3.48

logP 3.8605

PSA 67.18

MR 148.428

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.47446

PM7_Total_Energy_ev -5589.69921

PM7_Electronic_Energy_ev -57775.28242

PM7_Dipole_Debye 16.40538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -3.511

PM7_COSMO_Area_square_ang 477.09

PM7_COSMO_Volue_cubic_ang 642.23

PM7_Electron_Affinity_ev 3.511

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -7.5575

PM7_Electronigativity_ev 7.5575

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 7.057433121215865

OPENEYE_Name ~{N}-[2-[[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-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)CC(C)(C)C

Canonical_SMILES C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@H+](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/p+1/fC28H39N4O3/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.9051,-9.3182,0;-.4966,-9.1915,0;-2.0319,-7.9097,0;5.1983,.9912,0;.0043,-4.0051,0;-.6234,-7.783,0;3.4663,.9937,0;2.5995,.495,0;-1.2642,-8.5506,0;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;-1.5213,-9.6387,0;-2.289,-8.9978,0;-2.2256,-9.702,0;-.8171,-9.5753,0;-.1762,-8.8077,0;-.1128,-9.5119,0;-1.7114,-7.5259,0;-2.3523,-8.2935,0;-2.4157,-7.5893,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;-.4957,-4.0073,0;.5043,-4.0029,0;-.2395,-8.1034,0;-1.0072,-7.4625,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;.3413,-7.3963,0;

Duplicates CHEMBL5188750_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.sdf

Formula	C₂₈H₃₉N₄O₃
MW	479.64
InChIKey	GDDKIYKERBDZEJ-XRPXGTGBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
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	3.48
logP	3.8605
PSA	67.18
MR	148.428
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.47446
PM7_Total_Energy_ev	-5589.69921
PM7_Electronic_Energy_ev	-57775.28242
PM7_Dipole_Debye	16.40538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-3.511
PM7_COSMO_Area_square_ang	477.09
PM7_COSMO_Volue_cubic_ang	642.23
PM7_Electron_Affinity_ev	3.511
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-7.5575
PM7_Electronigativity_ev	7.5575
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	7.057433121215865
OPENEYE_Name	~{N}-[2-[[4-[4-[[(4~{R})-4-(2,2-dimethylpropyl)-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)CC(C)(C)C
Canonical_SMILES	C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@H+](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/p+1/fC28H39N4O3/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.9051,-9.3182,0;-.4966,-9.1915,0;-2.0319,-7.9097,0;5.1983,.9912,0;.0043,-4.0051,0;-.6234,-7.783,0;3.4663,.9937,0;2.5995,.495,0;-1.2642,-8.5506,0;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;-1.5213,-9.6387,0;-2.289,-8.9978,0;-2.2256,-9.702,0;-.8171,-9.5753,0;-.1762,-8.8077,0;-.1128,-9.5119,0;-1.7114,-7.5259,0;-2.3523,-8.2935,0;-2.4157,-7.5893,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;-.4957,-4.0073,0;.5043,-4.0029,0;-.2395,-8.1034,0;-1.0072,-7.4625,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;.3413,-7.3963,0;
Duplicates	CHEMBL5188750_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188750_p7.sdf