CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197720_p7 (2540620)

Formula C₂₅H₂₉BrClN₄O

MW 516.89

InChIKey DJAYAIKODCJWBJ-ZTZGQCPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 5.972

PSA 42.57

MR 141.824

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.12279

PM7_Total_Energy_ev -4984.232

PM7_Electronic_Energy_ev -50043.03898

PM7_Dipole_Debye 9.80903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.038

PM7_LUMO_Energy_ev -4.207

PM7_COSMO_Area_square_ang 420.4

PM7_COSMO_Volue_cubic_ang 582.13

PM7_Electron_Affinity_ev 4.207

PM7_Ionization_Energy_ev 12.038

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -8.1225

PM7_Electronigativity_ev 8.1225

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 8.42485075341591

OPENEYE_Name (4~{S},5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-4-ium-2-one

SMILES c1cc(cc(c1)Cl)N2C(=O)C[NH+](C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br

Canonical_SMILES CCCC[C@H]1CN(c2cccc(c2)Cl)C(=O)C[N@@H+]1Cc1cncn1Cc1ccc(cc1)Br

InChI 1/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/p+1/fC25H29BrClN4O/h29H/q+1

InChI_3D 1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:20,24,25,1,5,23,4,2,3,6,7,8,9,21,22,18,17,10,11,14,13,12,19,15,16,32,31,26,29,27,28,30/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s4d8;d5s8;s6d7;d9;;s16;;s18;;s11;s15;s19;s20;s23s24;s9d10;s10s15s21;s12s16s18;s17s19s22;d16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:1.7371,-2.9989,0;-2.4817,.9616,0;-3.9558,1.8765,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0117,.1075,0;-4.4859,1.0224,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.0165,.1336,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;-4.5438,-.7161,0;2.1708,-3.2476,0;-1.9819,.9464,0;-4.1913,2.3176,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.7743,-.3326,0;-4.9856,1.0398,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;

Duplicates CHEMBL5197720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.sdf

Formula	C₂₅H₂₉BrClN₄O
MW	516.89
InChIKey	DJAYAIKODCJWBJ-ZTZGQCPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	5.972
PSA	42.57
MR	141.824
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.12279
PM7_Total_Energy_ev	-4984.232
PM7_Electronic_Energy_ev	-50043.03898
PM7_Dipole_Debye	9.80903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.038
PM7_LUMO_Energy_ev	-4.207
PM7_COSMO_Area_square_ang	420.4
PM7_COSMO_Volue_cubic_ang	582.13
PM7_Electron_Affinity_ev	4.207
PM7_Ionization_Energy_ev	12.038
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-8.1225
PM7_Electronigativity_ev	8.1225
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	8.42485075341591
OPENEYE_Name	(4~{S},5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-4-ium-2-one
SMILES	c1cc(cc(c1)Cl)N2C(=O)C[NH+](C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br
Canonical_SMILES	CCCC[C@H]1CN(c2cccc(c2)Cl)C(=O)C[N@@H+]1Cc1cncn1Cc1ccc(cc1)Br
InChI	1/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/p+1/fC25H29BrClN4O/h29H/q+1
InChI_3D	1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:20,24,25,1,5,23,4,2,3,6,7,8,9,21,22,18,17,10,11,14,13,12,19,15,16,32,31,26,29,27,28,30/E:(8,9)(10,11)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;;;s2d3;s4d8;d5s8;s6d7;d9;;s16;;s18;;s11;s15;s19;s20;s23s24;s9d10;s10s15s21;s12s16s18;s17s19s22;d16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:1.7371,-2.9989,0;-2.4817,.9616,0;-3.9558,1.8765,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0117,.1075,0;-4.4859,1.0224,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-4.0165,.1336,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.3766,5.4623,0;-2.4291,2.6914,0;-.2601,2.851,0;2.3397,2.6472,0;3.0309,4.524,0;2.6853,3.5856,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;-4.5438,-.7161,0;2.1708,-3.2476,0;-1.9819,.9464,0;-4.1913,2.3176,0;2.1654,-1.7482,0;.8695,-4.0028,0;-2.7743,-.3326,0;-4.9856,1.0398,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.8458,5.2895,0;2.9074,5.6352,0;3.5494,5.9315,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;2.8089,2.4744,0;1.8705,2.8201,0;2.5618,4.6968,0;3.5001,4.3512,0;3.1545,3.4128,0;2.2161,3.7584,0;1.1895,1.895,0;
Duplicates	CHEMBL5197720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p7.sdf