CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197720_p0 (2540619)

Formula C₂₅H₂₈BrClN₄O

MW 515.88

InChIKey DJAYAIKODCJWBJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 5.7578

PSA 41.37

MR 140.861

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.79383

PM7_Total_Energy_ev -4977.42524

PM7_Electronic_Energy_ev -46564.54459

PM7_Dipole_Debye 4.31687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 472.39

PM7_COSMO_Volue_cubic_ang 572.17

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.8275287231545594

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

SMILES c1cc(cc(c1)Cl)N2C(=O)CN(C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br

Canonical_SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)Br)c1cccc(c1)Cl

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

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/t23-/m0/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7371,-2.9989,0;-2.049,3.2489,0;-2.587,4.8983,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0046,2.9371,0;-3.5426,4.5866,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.7563,3.6044,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;-4.707,3.2943,0;2.1708,-3.2476,0;-1.6765,2.9153,0;-2.4829,5.3874,0;2.1654,-1.7482,0;.8695,-4.0028,0;-3.1066,2.4476,0;-3.9136,4.9218,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;

Duplicates CHEMBL5197720_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.sdf

Formula	C₂₅H₂₈BrClN₄O
MW	515.88
InChIKey	DJAYAIKODCJWBJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	5.7578
PSA	41.37
MR	140.861
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.79383
PM7_Total_Energy_ev	-4977.42524
PM7_Electronic_Energy_ev	-46564.54459
PM7_Dipole_Debye	4.31687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	472.39
PM7_COSMO_Volue_cubic_ang	572.17
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.8275287231545594
OPENEYE_Name	(4~{S},5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one
SMILES	c1cc(cc(c1)Cl)N2C(=O)CN(C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br
Canonical_SMILES	CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)Br)c1cccc(c1)Cl
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
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/t23-/m0/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.7371,-2.9989,0;-2.049,3.2489,0;-2.587,4.8983,0;1.7327,-1.9989,0;.8673,-3.5028,0;-3.0046,2.9371,0;-3.5426,4.5866,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;-3.7563,3.6044,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;-4.707,3.2943,0;2.1708,-3.2476,0;-1.6765,2.9153,0;-2.4829,5.3874,0;2.1654,-1.7482,0;.8695,-4.0028,0;-3.1066,2.4476,0;-3.9136,4.9218,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;
Duplicates	CHEMBL5197720_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197720_p0.sdf