CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195372_p7 (2538079)

Formula C₂₅H₃₀BrN₄O

MW 482.44

InChIKey HSEHGMWGCCSYFM-LCGCYTRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

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 0

XLogP3 0

XLogP 4.98

logP 5.3186

PSA 42.57

MR 136.814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.43986

PM7_Total_Energy_ev -4730.74805

PM7_Electronic_Energy_ev -47506.11136

PM7_Dipole_Debye 7.09497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.896

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 405.36

PM7_COSMO_Volue_cubic_ang 559.48

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 11.896

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -8.006

PM7_Electronigativity_ev 8.006

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 8.238565038560411

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

SMILES c1ccc(cc1)N2C(=O)C[NH+](C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br

Canonical_SMILES CCCC[C@H]1CN(c2ccccc2)C(=O)C[N@@H+]1Cc1cncn1Cc1ccc(cc1)Br

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/p+1/fC25H30BrN4O/h28H/q+1

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/p+1/t23-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.4817,.9616,0;-3.9558,1.8765,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.0117,.1075,0;-4.4859,1.0224,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-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;-4.5438,-.7161,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.9819,.9464,0;-4.1913,2.3176,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.7743,-.3326,0;-4.9856,1.0398,0;-.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 CHEMBL5195372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.sdf

Formula	C₂₅H₃₀BrN₄O
MW	482.44
InChIKey	HSEHGMWGCCSYFM-LCGCYTRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
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	0
XLogP3	0
XLogP	4.98
logP	5.3186
PSA	42.57
MR	136.814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.43986
PM7_Total_Energy_ev	-4730.74805
PM7_Electronic_Energy_ev	-47506.11136
PM7_Dipole_Debye	7.09497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.896
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	405.36
PM7_COSMO_Volue_cubic_ang	559.48
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	11.896
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-8.006
PM7_Electronigativity_ev	8.006
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	8.238565038560411
OPENEYE_Name	(4~{S},5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-phenyl-piperazin-4-ium-2-one
SMILES	c1ccc(cc1)N2C(=O)C[NH+](C(C2)CCCC)Cc3cncn3Cc4ccc(cc4)Br
Canonical_SMILES	CCCC[C@H]1CN(c2ccccc2)C(=O)C[N@@H+]1Cc1cncn1Cc1ccc(cc1)Br
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/p+1/fC25H30BrN4O/h28H/q+1
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/p+1/t23-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-2.4817,.9616,0;-3.9558,1.8765,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-3.0117,.1075,0;-4.4859,1.0224,0;-.6613,4.5859,0;-2.2791,4.472,0;-2.9564,1.8417,0;.8674,-1.4976,0;-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;-4.5438,-.7161,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-1.9819,.9464,0;-4.1913,2.3176,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-2.7743,-.3326,0;-4.9856,1.0398,0;-.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	CHEMBL5195372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195372_p7.sdf