CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195372_p0 (2538078)

Formula C₂₅H₂₉BrN₄O

MW 481.43

InChIKey HSEHGMWGCCSYFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

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 0

XLogP3 0

XLogP 4.98

logP 5.1044

PSA 41.37

MR 135.851

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.43846

PM7_Total_Energy_ev -4723.86755

PM7_Electronic_Energy_ev -44293.96438

PM7_Dipole_Debye 4.97763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -0.597

PM7_COSMO_Area_square_ang 453.56

PM7_COSMO_Volue_cubic_ang 549.87

PM7_Electron_Affinity_ev 0.597

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.7139615477338475

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

SMILES c1ccc(cc1)N2C(=O)CN(C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br

Canonical_SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)Br)c1ccccc1

InChI 1/C25H29BrN4O/c1-2-3-7-23-17-30(22-8-5-4-6-9-22)25(31)18-28(23)16-24-14-27-19-29(24)15-20-10-12-21(26)13-11-20/h4-6,8-14,19,23H,2-3,7,15-18H2,1H3

InChI_3D 1S/C25H29BrN4O/c1-2-3-7-23-17-30(22-8-5-4-6-9-22)25(31)18-28(23)16-24-14-27-19-29(24)15-20-10-12-21(26)13-11-20/h4-6,8-14,19,23H,2-3,7,15-18H2,1H3/t23-/m0/s1

AuxInfo 1/0/N:20,24,25,1,2,3,23,6,7,4,5,8,9,10,21,22,18,17,11,12,14,13,19,15,16,31,26,29,27,28,30/E:(5,6)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.049,3.2489,0;-2.587,4.8983,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.0046,2.9371,0;-3.5426,4.5866,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-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;-4.707,3.2943,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.6765,2.9153,0;-2.4829,5.3874,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.1066,2.4476,0;-3.9136,4.9218,0;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 CHEMBL5195372_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.sdf

Formula	C₂₅H₂₉BrN₄O
MW	481.43
InChIKey	HSEHGMWGCCSYFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
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	0
XLogP3	0
XLogP	4.98
logP	5.1044
PSA	41.37
MR	135.851
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.43846
PM7_Total_Energy_ev	-4723.86755
PM7_Electronic_Energy_ev	-44293.96438
PM7_Dipole_Debye	4.97763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-0.597
PM7_COSMO_Area_square_ang	453.56
PM7_COSMO_Volue_cubic_ang	549.87
PM7_Electron_Affinity_ev	0.597
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.7139615477338475
OPENEYE_Name	(4~{S},5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-phenyl-piperazin-2-one
SMILES	c1ccc(cc1)N2C(=O)CN(C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br
Canonical_SMILES	CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccc(cc1)Br)c1ccccc1
InChI	1/C25H29BrN4O/c1-2-3-7-23-17-30(22-8-5-4-6-9-22)25(31)18-28(23)16-24-14-27-19-29(24)15-20-10-12-21(26)13-11-20/h4-6,8-14,19,23H,2-3,7,15-18H2,1H3
InChI_3D	1S/C25H29BrN4O/c1-2-3-7-23-17-30(22-8-5-4-6-9-22)25(31)18-28(23)16-24-14-27-19-29(24)15-20-10-12-21(26)13-11-20/h4-6,8-14,19,23H,2-3,7,15-18H2,1H3/t23-/m0/s1
AuxInfo	1/0/N:20,24,25,1,2,3,23,6,7,4,5,8,9,10,21,22,18,17,11,12,14,13,19,15,16,31,26,29,27,28,30/E:(5,6)(8,9)(10,11)(12,13)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.049,3.2489,0;-2.587,4.8983,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.0046,2.9371,0;-3.5426,4.5866,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-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;-4.707,3.2943,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.6765,2.9153,0;-2.4829,5.3874,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-3.1066,2.4476,0;-3.9136,4.9218,0;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	CHEMBL5195372_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p0.sdf