CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197926_p7 (2540830)

Formula C₂₇H₃₇N₄O₃

MW 465.61

InChIKey OCPWAVJOMBSAIN-SNJMTVQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

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 2.91

logP 3.4704

PSA 67.18

MR 143.881

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.24958

PM7_Total_Energy_ev -5439.70564

PM7_Electronic_Energy_ev -55881.06161

PM7_Dipole_Debye 18.87967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.483

PM7_LUMO_Energy_ev -3.5

PM7_COSMO_Area_square_ang 453.68

PM7_COSMO_Volue_cubic_ang 610.09

PM7_Electron_Affinity_ev 3.5

PM7_Ionization_Energy_ev 11.483

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -7.4915

PM7_Electronigativity_ev 7.4915

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 7.030260835525492

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

Canonical_SMILES C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C

InChI 1/C27H36N4O3/c1-6-26(32)29(5)13-14-34-25-16-28-10-9-24(25)22-7-8-23(21(4)15-22)18-31-12-11-30(17-20(2)3)19-27(31)33/h6-10,15-16,20H,1,11-14,17-19H2,2-5H3/p+1/fC27H37N4O3/h30H/q+1

InChI_3D 1S/C27H36N4O3/c1-6-26(32)29(5)13-14-34-25-16-28-10-9-24(25)22-7-8-23(21(4)15-22)18-31-12-11-30(17-20(2)3)19-27(31)33/h6-10,15-16,20H,1,11-14,17-19H2,2-5H3/p+1

AuxInfo 1/1/N:13,20,21,19,22,14,1,2,3,5,18,17,25,26,4,6,24,23,16,27,10,7,9,8,11,15,12,28,31,30,29,33,32,34/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;s9;;;s25;s20s21s24;s5d6;s12s17s23;s16s18s24;s15s22s25;d12;d15;s11s26;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;s26;s27;s30;/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;-2.0319,-7.9097,0;-1.9051,-9.3182,0;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;-1.7114,-7.5259,0;-2.3523,-8.2935,0;-2.4157,-7.5893,0;-2.289,-8.9978,0;-1.5213,-9.6387,0;-2.2256,-9.702,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;-.4957,-4.0073,0;.5043,-4.0029,0;-1.0072,-7.4625,0;-.2395,-8.1034,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;-.8804,-8.871,0;.3413,-7.3963,0;

Duplicates CHEMBL5197926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.sdf

Formula	C₂₇H₃₇N₄O₃
MW	465.61
InChIKey	OCPWAVJOMBSAIN-SNJMTVQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
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	2.91
logP	3.4704
PSA	67.18
MR	143.881
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.24958
PM7_Total_Energy_ev	-5439.70564
PM7_Electronic_Energy_ev	-55881.06161
PM7_Dipole_Debye	18.87967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.483
PM7_LUMO_Energy_ev	-3.5
PM7_COSMO_Area_square_ang	453.68
PM7_COSMO_Volue_cubic_ang	610.09
PM7_Electron_Affinity_ev	3.5
PM7_Ionization_Energy_ev	11.483
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-7.4915
PM7_Electronigativity_ev	7.4915
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	7.030260835525492
OPENEYE_Name	~{N}-[2-[[4-[4-[[(4~{S})-4-isobutyl-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
Canonical_SMILES	C=CC(=O)N(CCOc1cnccc1c1ccc(c(c1)C)CN1CC[N@@H+](CC1=O)CC(C)C)C
InChI	1/C27H36N4O3/c1-6-26(32)29(5)13-14-34-25-16-28-10-9-24(25)22-7-8-23(21(4)15-22)18-31-12-11-30(17-20(2)3)19-27(31)33/h6-10,15-16,20H,1,11-14,17-19H2,2-5H3/p+1/fC27H37N4O3/h30H/q+1
InChI_3D	1S/C27H36N4O3/c1-6-26(32)29(5)13-14-34-25-16-28-10-9-24(25)22-7-8-23(21(4)15-22)18-31-12-11-30(17-20(2)3)19-27(31)33/h6-10,15-16,20H,1,11-14,17-19H2,2-5H3/p+1
AuxInfo	1/1/N:13,20,21,19,22,14,1,2,3,5,18,17,25,26,4,6,24,23,16,27,10,7,9,8,11,15,12,28,31,30,29,33,32,34/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s3s7;s2;s4d9;s6d8;;;d13;s14;s12;;s17;s10;;;;s9;;;s25;s20s21s24;s5d6;s12s17s23;s16s18s24;s15s22s25;d12;d15;s11s26;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;s26;s27;s30;/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;-2.0319,-7.9097,0;-1.9051,-9.3182,0;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;-1.7114,-7.5259,0;-2.3523,-8.2935,0;-2.4157,-7.5893,0;-2.289,-8.9978,0;-1.5213,-9.6387,0;-2.2256,-9.702,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;-.4957,-4.0073,0;.5043,-4.0029,0;-1.0072,-7.4625,0;-.2395,-8.1034,0;3.2169,1.4271,0;3.7157,.5604,0;2.8489,.0616,0;2.3502,.9284,0;-.8804,-8.871,0;.3413,-7.3963,0;
Duplicates	CHEMBL5197926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197926_p7.sdf