CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106098_p0_t1 (6398)

Formula C₂₇H₃₆BrN₄O₃

MW 544.51

InChIKey UIJWAUWNFOKGHC-OKJMGLBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.43

logP 5.3418

PSA 71.8

MR 152.766

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.29981

PM7_Total_Energy_ev -5646.15739

PM7_Electronic_Energy_ev -55661.6004

PM7_Dipole_Debye 7.88652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -3.417

PM7_COSMO_Area_square_ang 495.7

PM7_COSMO_Volue_cubic_ang 628.55

PM7_Electron_Affinity_ev 3.417

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -7.1355

PM7_Electronigativity_ev 7.1355

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 6.846222972972973

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

SMILES c1cc(ccc1C(=NOC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)Br

Canonical_SMILES CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C

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/p+1/fC27H36BrN4O3/h31H/q+1

InChI_3D 1S/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/p+1/b29-25+

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,35,28,30,31,29,32,33,34/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/CRV:32.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;w12;s8d11;s13s18s19;s20s21s23;d13;d29;s27s28;s6;s1;s2;s3;s4;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;s26;s27;s27;s27;s31;/rC:9.9264,6.8848,0;10.2186,5.1746,0;10.9173,7.0541,0;11.2094,5.3439,0;9.5821,5.946,0;11.5638,6.2845,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;8.5964,5.7776,0;2.3818,-.3797,0;4.7772,1.9996,0;5.6426,.4957,0;7.9876,3.1363,0;7.1267,4.6427,0;3.906,1.4982,0;4.7713,-.0056,0;7.1149,2.6375,0;6.2539,4.1439,0;7.9891,4.1363,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;7.6661,8.2544,0;7.9577,6.5471,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;0,3.0104,0;8.3048,7.4849,0;12.5495,6.4528,0;9.6065,7.2691,0;10.0444,4.7059,0;11.0894,7.5235,0;11.5276,4.9582,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;8.4802,3.2219,0;8.157,2.6659,0;6.8073,5.0274,0;7.4505,5.0236,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;7.4353,2.2537,0;6.7933,2.2547,0;5.7608,4.0612,0;6.0859,4.6148,0;8.4812,4.0478,0;.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;8.0508,8.5737,0;7.2813,7.935,0;7.3467,8.6391,0;5.7518,3.2287,0;

Duplicates CHEMBL106098_p0_t1;CHEMBL106098_p7_t0;CHEMBL106098_p7_t1;CHEMBL138198_p0_t1;CHEMBL138198_p7_t0;CHEMBL138198_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.sdf

Formula	C₂₇H₃₆BrN₄O₃
MW	544.51
InChIKey	UIJWAUWNFOKGHC-OKJMGLBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.43
logP	5.3418
PSA	71.8
MR	152.766
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.29981
PM7_Total_Energy_ev	-5646.15739
PM7_Electronic_Energy_ev	-55661.6004
PM7_Dipole_Debye	7.88652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-3.417
PM7_COSMO_Area_square_ang	495.7
PM7_COSMO_Volue_cubic_ang	628.55
PM7_Electron_Affinity_ev	3.417
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-7.1355
PM7_Electronigativity_ev	7.1355
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	6.846222972972973
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-methoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,4-dimethyl-1-oxo-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccn(=O)c4C)C)C)Br
Canonical_SMILES	CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccn(=O)c1C
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/p+1/fC27H36BrN4O3/h31H/q+1
InChI_3D	1S/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/p+1/b29-25+
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,7,16,17,14,15,20,21,8,18,19,10,11,5,22,6,9,12,13,23,35,28,30,31,29,32,33,34/E:(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/CRV:32.5/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s7d9;s9;s5;s9;;;;;s14;s15;s16;s17;s12s16s17;s14s15;s10;s11;s23;;w12;s8d11;s13s18s19;s20s21s23;d13;d29;s27s28;s6;s1;s2;s3;s4;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;s26;s27;s27;s27;s31;/rC:9.9264,6.8848,0;10.2186,5.1746,0;10.9173,7.0541,0;11.2094,5.3439,0;9.5821,5.946,0;11.5638,6.2845,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;8.5964,5.7776,0;2.3818,-.3797,0;4.7772,1.9996,0;5.6426,.4957,0;7.9876,3.1363,0;7.1267,4.6427,0;3.906,1.4982,0;4.7713,-.0056,0;7.1149,2.6375,0;6.2539,4.1439,0;7.9891,4.1363,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;7.6661,8.2544,0;7.9577,6.5471,0;0,2.0104,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;0,3.0104,0;8.3048,7.4849,0;12.5495,6.4528,0;9.6065,7.2691,0;10.0444,4.7059,0;11.0894,7.5235,0;11.5276,4.9582,0;-1.3001,.2469,0;-1.3012,1.7514,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;8.4802,3.2219,0;8.157,2.6659,0;6.8073,5.0274,0;7.4505,5.0236,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;7.4353,2.2537,0;6.7933,2.2547,0;5.7608,4.0612,0;6.0859,4.6148,0;8.4812,4.0478,0;.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;8.0508,8.5737,0;7.2813,7.935,0;7.3467,8.6391,0;5.7518,3.2287,0;
Duplicates	CHEMBL106098_p0_t1;CHEMBL106098_p7_t0;CHEMBL106098_p7_t1;CHEMBL138198_p0_t1;CHEMBL138198_p7_t0;CHEMBL138198_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106098_p0_t1.sdf