CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199524_p7 (2542499)

Formula C₂₆H₃₆N₅O₃

MW 466.6

InChIKey BRCWYEMWHQZYJV-LBXOSYNHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.0108

PSA 52.93

MR 152.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.80446

PM7_Total_Energy_ev -5488.31694

PM7_Electronic_Energy_ev -51314.32796

PM7_Dipole_Debye 30.57692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 493.92

PM7_COSMO_Volue_cubic_ang 582.01

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 5.184

PM7_Global_Hardness_ev 2.592

PM7_Global_Softness_ev 0.38580246913580246

PM7_Chemical_Potential_ev -6.524

PM7_Electronigativity_ev 6.524

PM7_Back_Donation_Energy_ev -0.648

PM7_Electrophilicity_ev 8.210373456790123

OPENEYE_Name 1-[[5-methoxy-2-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-3-(4-morpholinophenyl)imidazolidin-2-one

SMILES c1cc(ccc1N2C(=O)N(CC2)Cc3cc(ccc3N4CC[NH+](CC4)C)OC)N5CCOCC5

Canonical_SMILES COc1ccc(c(c1)CN1CCN(C1=O)c1ccc(cc1)N1CCOCC1)N1CC[NH+](CC1)C

InChI 1/C26H35N5O3/c1-27-9-11-29(12-10-27)25-8-7-24(33-2)19-21(25)20-30-13-14-31(26(30)32)23-5-3-22(4-6-23)28-15-17-34-18-16-28/h3-8,19H,9-18,20H2,1-2H3/p+1/fC26H36N5O3/h27H/q+1

InChI_3D 1S/C26H35N5O3/c1-27-9-11-29(12-10-27)25-8-7-24(33-2)19-21(25)20-30-13-14-31(26(30)32)23-5-3-22(4-6-23)28-15-17-34-18-16-28/h3-8,19H,9-18,20H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,3,4,1,2,6,5,18,19,15,16,17,14,20,21,22,23,7,26,8,10,9,12,11,13,31,28,29,30,27,32,34,33/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;;;s14;s15;s16;;;s20;s21;;;s8;s9s13s14;s10s20s21;s11s15s16;s13s17s26;s18s19s24;d13;s22s23;s12s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:7.1025,-1.2877,0;7.2768,.4385,0;8.1027,-1.3887,0;8.2769,.3375,0;-.0001,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;1.7349,-1.9951,0;6.6947,-.3747,0;8.6949,-.5766,0;.8674,-1.4976,0;.8674,-3.508,0;5.0334,-1.0221,0;5.1965,.5915,0;;1.7348,0,0;4.2195,.3781,0;0,1.0051,0;1.7348,1.0051,0;10.0977,-1.5901,0;10.272,.1362,0;11.0978,-1.691,0;11.2721,.0352,0;-.2601,2.851,0;.0014,-5.008,0;3.2492,-1.1179,0;5.6997,-.2742,0;9.6899,-.677,0;.8674,-.4976,0;4.1145,-.6166,0;.8674,1.5126,0;5.2456,-1.9994,0;11.6901,-.8789,0;.8674,-4.508,0;6.8097,-1.693,0;7.0709,.8941,0;8.3066,-1.8452,0;8.5679,.7441,0;-.4328,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;5.6524,.7966,0;5.0397,1.0663,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.1654,.8751,0;3.7195,.3773,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.6128,-1.7121,0;10.1342,-2.0887,0;10.4073,.6175,0;9.8213,.3526,0;10.9611,-2.172,0;11.5473,-1.9101,0;11.7562,.1601,0;11.2342,.5338,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;3.4998,-1.5506,0;2.9985,-.6853,0;1.1895,1.895,0;

Duplicates CHEMBL5199524_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.sdf

Formula	C₂₆H₃₆N₅O₃
MW	466.6
InChIKey	BRCWYEMWHQZYJV-LBXOSYNHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.0108
PSA	52.93
MR	152.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.80446
PM7_Total_Energy_ev	-5488.31694
PM7_Electronic_Energy_ev	-51314.32796
PM7_Dipole_Debye	30.57692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	493.92
PM7_COSMO_Volue_cubic_ang	582.01
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	5.184
PM7_Global_Hardness_ev	2.592
PM7_Global_Softness_ev	0.38580246913580246
PM7_Chemical_Potential_ev	-6.524
PM7_Electronigativity_ev	6.524
PM7_Back_Donation_Energy_ev	-0.648
PM7_Electrophilicity_ev	8.210373456790123
OPENEYE_Name	1-[[5-methoxy-2-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]-3-(4-morpholinophenyl)imidazolidin-2-one
SMILES	c1cc(ccc1N2C(=O)N(CC2)Cc3cc(ccc3N4CC[NH+](CC4)C)OC)N5CCOCC5
Canonical_SMILES	COc1ccc(c(c1)CN1CCN(C1=O)c1ccc(cc1)N1CCOCC1)N1CC[NH+](CC1)C
InChI	1/C26H35N5O3/c1-27-9-11-29(12-10-27)25-8-7-24(33-2)19-21(25)20-30-13-14-31(26(30)32)23-5-3-22(4-6-23)28-15-17-34-18-16-28/h3-8,19H,9-18,20H2,1-2H3/p+1/fC26H36N5O3/h27H/q+1
InChI_3D	1S/C26H35N5O3/c1-27-9-11-29(12-10-27)25-8-7-24(33-2)19-21(25)20-30-13-14-31(26(30)32)23-5-3-22(4-6-23)28-15-17-34-18-16-28/h3-8,19H,9-18,20H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,3,4,1,2,6,5,18,19,15,16,17,14,20,21,22,23,7,26,8,10,9,12,11,13,31,28,29,30,27,32,34,33/E:(3,4)(5,6)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;;;s14;s15;s16;;;s20;s21;;;s8;s9s13s14;s10s20s21;s11s15s16;s13s17s26;s18s19s24;d13;s22s23;s12s25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s31;/rC:7.1025,-1.2877,0;7.2768,.4385,0;8.1027,-1.3887,0;8.2769,.3375,0;-.0001,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;1.7349,-1.9951,0;6.6947,-.3747,0;8.6949,-.5766,0;.8674,-1.4976,0;.8674,-3.508,0;5.0334,-1.0221,0;5.1965,.5915,0;;1.7348,0,0;4.2195,.3781,0;0,1.0051,0;1.7348,1.0051,0;10.0977,-1.5901,0;10.272,.1362,0;11.0978,-1.691,0;11.2721,.0352,0;-.2601,2.851,0;.0014,-5.008,0;3.2492,-1.1179,0;5.6997,-.2742,0;9.6899,-.677,0;.8674,-.4976,0;4.1145,-.6166,0;.8674,1.5126,0;5.2456,-1.9994,0;11.6901,-.8789,0;.8674,-4.508,0;6.8097,-1.693,0;7.0709,.8941,0;8.3066,-1.8452,0;8.5679,.7441,0;-.4328,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;5.6524,.7966,0;5.0397,1.0663,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.1654,.8751,0;3.7195,.3773,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;9.6128,-1.7121,0;10.1342,-2.0887,0;10.4073,.6175,0;9.8213,.3526,0;10.9611,-2.172,0;11.5473,-1.9101,0;11.7562,.1601,0;11.2342,.5338,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;3.4998,-1.5506,0;2.9985,-.6853,0;1.1895,1.895,0;
Duplicates	CHEMBL5199524_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199524_p7.sdf