CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110757_p0_t0 (11641)

Formula C₂₈H₃₇BrN₄O₃

MW 557.53

InChIKey XXBAQSKVZOMDJH-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 5.1898

PSA 78.26

MR 155.266

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.51914

PM7_Total_Energy_ev -5790.84657

PM7_Electronic_Energy_ev -57615.59908

PM7_Dipole_Debye 5.19743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 516.19

PM7_COSMO_Volue_cubic_ang 646.61

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.5775003394642635

OPENEYE_Name [4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(6-hydroxy-2,4-dimethyl-3-pyridyl)methanone

SMILES c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4C)O)C)C)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1C)O

InChI 1/C28H37BrN4O3/c1-5-36-31-26(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/f/h34H

InChI_3D 1S/C28H37BrN4O3/c1-5-36-31-26(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-26+

AuxInfo 1/1/N:27,24,25,26,28,1,2,3,4,14,15,16,17,18,19,20,21,5,8,10,6,22,9,11,7,12,13,23,36,29,30,31,32,34,33,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;d7;s5;s6;s7;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s8;s10;s23;;s27;s10d11;w12;s13s20s21;s18s19s23;d13;s11;s28s30;s9;s1;s2;s3;s4;s5;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;s34;/rC:12.5915,1.7138,0;11.7218,.2125,0;13.4613,1.21,0;12.5916,-.2913,0;-.8675,.4975,0;11.7262,1.2125,0;.8675,.4975,0;;13.4658,.2048,0;.8675,1.5027,0;-.8675,1.5027,0;10.8609,1.7138,0;2.3818,-.3797,0;8.7031,.0734,0;9.0052,1.7819,0;5.6426,.4957,0;4.7772,1.9996,0;7.7133,.2484,0;8.0154,1.9569,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;2.3856,2.3732,0;6.2436,3.1388,0;11.732,5.2125,0;11.7305,4.2125,0;0,2.0104,0;10.8623,2.7138,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;-1.735,2.0001,0;11.7291,3.2125,0;14.3311,-.2964,0;12.5915,2.2138,0;11.2881,-.0362,0;13.8939,1.4606,0;12.5894,-.7913,0;-1.3001,.2469,0;9.1365,-.176,0;8.5323,-.3965,0;9.0059,2.2819,0;9.4978,1.8675,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.714,-.2516,0;7.2212,.1599,0;7.5835,2.2088,0;8.1875,2.4263,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.6656,.4581,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;12.232,5.2118,0;11.232,5.2133,0;11.7327,5.7125,0;11.2305,4.2133,0;12.2305,4.2118,0;-2.1673,1.7489,0;

Duplicates CHEMBL110757_p0_t0;CHEMBL336246_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.sdf

Formula	C₂₈H₃₇BrN₄O₃
MW	557.53
InChIKey	XXBAQSKVZOMDJH-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	5.1898
PSA	78.26
MR	155.266
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.51914
PM7_Total_Energy_ev	-5790.84657
PM7_Electronic_Energy_ev	-57615.59908
PM7_Dipole_Debye	5.19743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	516.19
PM7_COSMO_Volue_cubic_ang	646.61
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.5775003394642635
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(6-hydroxy-2,4-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4C)O)C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1C)O
InChI	1/C28H37BrN4O3/c1-5-36-31-26(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/f/h34H
InChI_3D	1S/C28H37BrN4O3/c1-5-36-31-26(21-6-8-23(29)9-7-21)22-10-14-33(15-11-22)28(4)12-16-32(17-13-28)27(35)25-19(2)18-24(34)30-20(25)3/h6-9,18,22H,5,10-17H2,1-4H3,(H,30,34)/b31-26+
AuxInfo	1/1/N:27,24,25,26,28,1,2,3,4,14,15,16,17,18,19,20,21,5,8,10,6,22,9,11,7,12,13,23,36,29,30,31,32,34,33,35/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;d7;s5;s6;s7;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s8;s10;s23;;s27;s10d11;w12;s13s20s21;s18s19s23;d13;s11;s28s30;s9;s1;s2;s3;s4;s5;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;s34;/rC:12.5915,1.7138,0;11.7218,.2125,0;13.4613,1.21,0;12.5916,-.2913,0;-.8675,.4975,0;11.7262,1.2125,0;.8675,.4975,0;;13.4658,.2048,0;.8675,1.5027,0;-.8675,1.5027,0;10.8609,1.7138,0;2.3818,-.3797,0;8.7031,.0734,0;9.0052,1.7819,0;5.6426,.4957,0;4.7772,1.9996,0;7.7133,.2484,0;8.0154,1.9569,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;2.3856,2.3732,0;6.2436,3.1388,0;11.732,5.2125,0;11.7305,4.2125,0;0,2.0104,0;10.8623,2.7138,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;-1.735,2.0001,0;11.7291,3.2125,0;14.3311,-.2964,0;12.5915,2.2138,0;11.2881,-.0362,0;13.8939,1.4606,0;12.5894,-.7913,0;-1.3001,.2469,0;9.1365,-.176,0;8.5323,-.3965,0;9.0059,2.2819,0;9.4978,1.8675,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;7.714,-.2516,0;7.2212,.1599,0;7.5835,2.2088,0;8.1875,2.4263,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.6656,.4581,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;5.7742,3.3109,0;6.713,2.9666,0;6.4158,3.6082,0;12.232,5.2118,0;11.232,5.2133,0;11.7327,5.7125,0;11.2305,4.2133,0;12.2305,4.2118,0;-2.1673,1.7489,0;
Duplicates	CHEMBL110757_p0_t0;CHEMBL336246_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p0_t0.sdf