CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107018_p0_t0 (7452)

Formula C₂₆H₃₃BrN₄O₃

MW 529.48

InChIKey ZUXIXEZANWTFBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 4.1977

PSA 68.61

MR 150.27

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.63762

PM7_Total_Energy_ev -5488.91577

PM7_Electronic_Energy_ev -51914.40398

PM7_Dipole_Debye 4.02102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 490.21

PM7_COSMO_Volue_cubic_ang 600.21

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.724

PM7_Global_Hardness_ev 3.862

PM7_Global_Softness_ev 0.2589331952356292

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -0.9655

PM7_Electrophilicity_ev 2.9953521491455204

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(1-oxidopyridin-1-ium-3-yl)methanone

SMILES c1cc(c[n+](c1)[O-])C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC)c4ccc(cc4)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1CCCN(C1)O

InChI 1/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3

InChI_3D 1S/C26H39BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h6-9,21-22,33H,3-5,10-19H2,1-2H3/b28-24+

AuxInfo 1/0/N:25,24,26,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,8,9,22,10,11,12,13,23,34,27,29,30,28,32,31,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:31.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s23;;s25;w12;d7s8;s13s20s21;s18s19s23;s28;d13;s26s27;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.8675,.4975,0;;11.9414,1.3398,0;11.0717,-.1615,0;12.8112,.8359,0;11.9415,-.6654,0;-.8675,1.5027,0;.8675,1.5027,0;11.0761,.8385,0;.8675,.4975,0;12.8157,-.1692,0;10.2108,1.3397,0;2.3818,-.3797,0;8.053,-.3007,0;8.3551,1.4078,0;4.9925,.1217,0;4.1272,1.6255,0;7.0632,-.1256,0;7.3653,1.5828,0;4.1212,-.3796,0;3.2559,1.1242,0;8.694,.4669,0;4.991,1.1217,0;5.5935,2.7647,0;11.0819,4.8385,0;11.0805,3.8385,0;10.2123,2.3397,0;0,2.0104,0;3.2485,.119,0;6.7143,.817,0;0,3.0104,0;2.3803,-1.3797,0;11.079,2.8385,0;13.681,-.6705,0;-1.3001,.2469,0;0,-.5,0;11.9414,1.8398,0;10.638,-.4103,0;13.2439,1.0865,0;11.9393,-1.1654,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4864,-.55,0;7.8823,-.7706,0;8.3559,1.9078,0;8.8478,1.4935,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;7.0639,-.6256,0;6.5711,-.2142,0;6.9334,1.8348,0;7.5375,2.0523,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;9.0156,.0841,0;5.1241,2.9369,0;5.7657,3.2342,0;6.063,2.5926,0;11.5819,4.8378,0;10.5819,4.8392,0;11.0826,5.3385,0;10.5805,3.8392,0;11.5805,3.8378,0;

Duplicates CHEMBL107018_p0_t0;CHEMBL140922_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.sdf

Formula	C₂₆H₃₃BrN₄O₃
MW	529.48
InChIKey	ZUXIXEZANWTFBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	4.1977
PSA	68.61
MR	150.27
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.63762
PM7_Total_Energy_ev	-5488.91577
PM7_Electronic_Energy_ev	-51914.40398
PM7_Dipole_Debye	4.02102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	490.21
PM7_COSMO_Volue_cubic_ang	600.21
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.724
PM7_Global_Hardness_ev	3.862
PM7_Global_Softness_ev	0.2589331952356292
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-0.9655
PM7_Electrophilicity_ev	2.9953521491455204
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(1-oxidopyridin-1-ium-3-yl)methanone
SMILES	c1cc(c[n+](c1)[O-])C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC)c4ccc(cc4)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1CCCN(C1)O
InChI	1/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3
InChI_3D	1S/C26H39BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h6-9,21-22,33H,3-5,10-19H2,1-2H3/b28-24+
AuxInfo	1/0/N:25,24,26,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,8,9,22,10,11,12,13,23,34,27,29,30,28,32,31,33/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:31.5/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s23;;s25;w12;d7s8;s13s20s21;s18s19s23;s28;d13;s26s27;s11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;/rC:-.8675,.4975,0;;11.9414,1.3398,0;11.0717,-.1615,0;12.8112,.8359,0;11.9415,-.6654,0;-.8675,1.5027,0;.8675,1.5027,0;11.0761,.8385,0;.8675,.4975,0;12.8157,-.1692,0;10.2108,1.3397,0;2.3818,-.3797,0;8.053,-.3007,0;8.3551,1.4078,0;4.9925,.1217,0;4.1272,1.6255,0;7.0632,-.1256,0;7.3653,1.5828,0;4.1212,-.3796,0;3.2559,1.1242,0;8.694,.4669,0;4.991,1.1217,0;5.5935,2.7647,0;11.0819,4.8385,0;11.0805,3.8385,0;10.2123,2.3397,0;0,2.0104,0;3.2485,.119,0;6.7143,.817,0;0,3.0104,0;2.3803,-1.3797,0;11.079,2.8385,0;13.681,-.6705,0;-1.3001,.2469,0;0,-.5,0;11.9414,1.8398,0;10.638,-.4103,0;13.2439,1.0865,0;11.9393,-1.1654,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.4864,-.55,0;7.8823,-.7706,0;8.3559,1.9078,0;8.8478,1.4935,0;5.4849,.2088,0;5.1633,-.3482,0;3.8067,2.0093,0;4.4499,2.0074,0;7.0639,-.6256,0;6.5711,-.2142,0;6.9334,1.8348,0;7.5375,2.0523,0;4.4428,-.7625,0;3.8008,-.7635,0;2.763,1.04,0;3.0865,1.5946,0;9.0156,.0841,0;5.1241,2.9369,0;5.7657,3.2342,0;6.063,2.5926,0;11.5819,4.8378,0;10.5819,4.8392,0;11.0826,5.3385,0;10.5805,3.8392,0;11.5805,3.8378,0;
Duplicates	CHEMBL107018_p0_t0;CHEMBL140922_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107018_p0_t0.sdf