CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106098_p0_t0 (6397)

Formula C₂₇H₃₅BrN₄O₃

MW 543.5

InChIKey UIJWAUWNFOKGHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 3

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 6.16

logP 4.4421

PSA 68.61

MR 155.077

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.38202

PM7_Total_Energy_ev -5639.1137

PM7_Electronic_Energy_ev -55251.1584

PM7_Dipole_Debye 5.50644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 496.52

PM7_COSMO_Volue_cubic_ang 625.31

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.77575713659697

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone

SMILES c1cc(ccc1C(=NOC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)Br

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O

InChI 1/C27H35BrN4O3/c1-19-9-16-32(34)20(2)24(19)26(33)30-17-12-27(3,13-18-30)31-14-10-22(11-15-31)25(29-35-4)21-5-7-23(28)8-6-21/h5-9,16,22H,10-15,17-18H2,1-4H3

InChI_3D 1S/C27H41BrN4O3/c1-19-9-16-32(34)20(2)24(19)26(33)30-17-12-27(3,13-18-30)31-14-10-22(11-15-31)25(29-35-4)21-5-7-23(28)8-6-21/h5-8,19-20,22,24,34H,9-18H2,1-4H3/b29-25+

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,5,14,15,16,17,18,19,6,20,21,9,11,7,22,10,8,12,13,23,35,28,30,31,29,33,32,34/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:32.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;w12;s6d11;s13s20s21;s18s19s23;s29;d13;s27s28;s10;s1;s2;s3;s4;s5;s6;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;s26;s27;s27;s27;/rC:9.3223,7.3953,0;7.5873,7.3978,0;9.3237,8.4005,0;7.5887,8.403,0;-.8675,.4975,0;-.8675,1.5027,0;8.454,6.8991,0;.8675,.4975,0;;8.4569,8.9095,0;.8675,1.5027,0;8.4526,5.8991,0;2.3818,-.3797,0;5.95,4.8579,0;7.579,4.2605,0;4.7772,1.9996,0;5.6426,.4957,0;5.6039,3.9141,0;7.2329,3.3168,0;3.906,1.4982,0;4.7713,-.0056,0;6.9358,5.0263,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;11.0499,5.3953,0;9.3179,5.3978,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;0,3.0104,0;2.3803,-1.3797,0;10.1846,5.8966,0;8.4584,9.9095,0;9.7545,7.1441,0;7.1542,7.1478,0;9.7578,8.6486,0;7.1553,8.6524,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.9522,5.3579,0;5.4579,4.9464,0;8.0116,4.0099,0;7.9005,4.6434,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;5.172,4.166,0;5.2801,3.5331,0;7.2336,2.8168,0;7.7252,3.2297,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;6.7664,5.4967,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.2773,.6987,0;7.4514,1.6834,0;7.8567,1.104,0;11.3006,5.828,0;10.7993,4.9627,0;11.4826,5.1447,0;

Duplicates CHEMBL106098_p0_t0;CHEMBL138198_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.sdf

Formula	C₂₇H₃₅BrN₄O₃
MW	543.5
InChIKey	UIJWAUWNFOKGHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	3
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	6.16
logP	4.4421
PSA	68.61
MR	155.077
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.38202
PM7_Total_Energy_ev	-5639.1137
PM7_Electronic_Energy_ev	-55251.1584
PM7_Dipole_Debye	5.50644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	496.52
PM7_COSMO_Volue_cubic_ang	625.31
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.77575713659697
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)methanone
SMILES	c1cc(ccc1C(=NOC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc[n+](c4C)[O-])C)C)Br
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)[C@]1(C)CCN(CC1)C(=O)C1C(C)CCN(C1C)O
InChI	1/C27H35BrN4O3/c1-19-9-16-32(34)20(2)24(19)26(33)30-17-12-27(3,13-18-30)31-14-10-22(11-15-31)25(29-35-4)21-5-7-23(28)8-6-21/h5-9,16,22H,10-15,17-18H2,1-4H3
InChI_3D	1S/C27H41BrN4O3/c1-19-9-16-32(34)20(2)24(19)26(33)30-17-12-27(3,13-18-30)31-14-10-22(11-15-31)25(29-35-4)21-5-7-23(28)8-6-21/h5-8,19-20,22,24,34H,9-18H2,1-4H3/b29-25+
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,5,14,15,16,17,18,19,6,20,21,9,11,7,22,10,8,12,13,23,35,28,30,31,29,33,32,34/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/CRV:32.5/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNO-OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;w12;s6d11;s13s20s21;s18s19s23;s29;d13;s27s28;s10;s1;s2;s3;s4;s5;s6;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;s26;s27;s27;s27;/rC:9.3223,7.3953,0;7.5873,7.3978,0;9.3237,8.4005,0;7.5887,8.403,0;-.8675,.4975,0;-.8675,1.5027,0;8.454,6.8991,0;.8675,.4975,0;;8.4569,8.9095,0;.8675,1.5027,0;8.4526,5.8991,0;2.3818,-.3797,0;5.95,4.8579,0;7.579,4.2605,0;4.7772,1.9996,0;5.6426,.4957,0;5.6039,3.9141,0;7.2329,3.3168,0;3.906,1.4982,0;4.7713,-.0056,0;6.9358,5.0263,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;11.0499,5.3953,0;9.3179,5.3978,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;0,3.0104,0;2.3803,-1.3797,0;10.1846,5.8966,0;8.4584,9.9095,0;9.7545,7.1441,0;7.1542,7.1478,0;9.7578,8.6486,0;7.1553,8.6524,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.9522,5.3579,0;5.4579,4.9464,0;8.0116,4.0099,0;7.9005,4.6434,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;5.172,4.166,0;5.2801,3.5331,0;7.2336,2.8168,0;7.7252,3.2297,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;6.7664,5.4967,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.2773,.6987,0;7.4514,1.6834,0;7.8567,1.104,0;11.3006,5.828,0;10.7993,4.9627,0;11.4826,5.1447,0;
Duplicates	CHEMBL106098_p0_t0;CHEMBL138198_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t0.sdf