CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105821_p7 (6064)

Formula C₂₈H₃₈BrN₄O₂

MW 542.54

InChIKey UCANOSVRVFBCJE-JQFIUJSJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 5.6984

PSA 59.23

MR 154.206

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.35392

PM7_Total_Energy_ev -5503.06179

PM7_Electronic_Energy_ev -55663.0881

PM7_Dipole_Debye 4.70825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.488

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 507.84

PM7_COSMO_Volue_cubic_ang 637.82

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 11.488

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 6.740909857686174

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

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccnc4C)C)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C

InChI 1/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/p+1/fC28H38BrN4O2/h33H/q+1

InChI_3D 1S/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/p+1/b31-26+

AuxInfo 1/1/N:27,24,25,26,28,1,2,3,4,5,14,15,16,17,6,18,19,20,21,9,11,7,22,10,8,12,13,23,35,29,30,31,32,33,34/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;s27;s6d11;w12;s13s20s21;s18s19s23;d13;s28s30;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;s28;s28;s32;/rC:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;-.8675,.4975,0;-.8675,1.5027,0;11.469,2.6668,0;.8675,.4975,0;;12.7575,4.21,0;.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;8.2386,2.7001,0;9.1083,1.1988,0;5.6426,.4957,0;4.7772,1.9996,0;7.3688,2.1962,0;8.2385,.6949,0;4.7713,-.0056,0;3.906,1.4982,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;12.8463,-1.0886,0;12.502,-.1498,0;0,2.0104,0;11.1724,.9603,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.2747,2.6688,0;.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;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;12.0325,-.3219,0;12.9714,.0224,0;7.195,.7206,0;

Duplicates CHEMBL105821_p7;CHEMBL138285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.sdf

Formula	C₂₈H₃₈BrN₄O₂
MW	542.54
InChIKey	UCANOSVRVFBCJE-JQFIUJSJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	5.6984
PSA	59.23
MR	154.206
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.35392
PM7_Total_Energy_ev	-5503.06179
PM7_Electronic_Energy_ev	-55663.0881
PM7_Dipole_Debye	4.70825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.488
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	507.84
PM7_COSMO_Volue_cubic_ang	637.82
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	11.488
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	6.740909857686174
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(ccnc4C)C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C
InChI	1/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/p+1/fC28H38BrN4O2/h33H/q+1
InChI_3D	1S/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-11-16-33(17-12-23)28(4)13-18-32(19-14-28)27(34)25-20(2)10-15-30-21(25)3/h6-10,15,23H,5,11-14,16-19H2,1-4H3/p+1/b31-26+
AuxInfo	1/1/N:27,24,25,26,28,1,2,3,4,5,14,15,16,17,6,18,19,20,21,9,11,7,22,10,8,12,13,23,35,29,30,31,32,33,34/E:(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;;s5d8;s3d4;s8;s7;s8;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s9;s11;s23;;s27;s6d11;w12;s13s20s21;s18s19s23;d13;s28s30;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;s28;s28;s32;/rC:12.4538,2.4927,0;11.1219,3.6047,0;13.098,3.2643,0;11.7662,4.3763,0;-.8675,.4975,0;-.8675,1.5027,0;11.469,2.6668,0;.8675,.4975,0;;12.7575,4.21,0;.8675,1.5027,0;10.8281,1.8992,0;2.3818,-.3797,0;8.2386,2.7001,0;9.1083,1.1988,0;5.6426,.4957,0;4.7772,1.9996,0;7.3688,2.1962,0;8.2385,.6949,0;4.7713,-.0056,0;3.906,1.4982,0;9.1039,2.1988,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;12.8463,-1.0886,0;12.502,-.1498,0;0,2.0104,0;11.1724,.9603,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;12.1576,.7891,0;13.3984,4.9776,0;12.6252,2.023,0;10.6292,3.6896,0;13.5904,3.1772,0;11.5926,4.8452,0;-1.3001,.2469,0;-1.3012,1.7514,0;8.5602,3.083,0;7.917,3.0829,0;9.2805,.7294,0;9.6004,1.2873,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.198,2.6661,0;6.8762,2.1106,0;7.9192,.3102,0;8.5612,.313,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.2747,2.6688,0;.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;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;13.3157,-.9164,0;12.3769,-1.2608,0;13.0184,-1.558,0;12.0325,-.3219,0;12.9714,.0224,0;7.195,.7206,0;
Duplicates	CHEMBL105821_p7;CHEMBL138285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p7.sdf