CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105821_p0 (6063)

Formula C₂₈H₃₇BrN₄O₂

MW 541.53

InChIKey UCANOSVRVFBCJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 5.4842

PSA 58.03

MR 153.243

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.32081

PM7_Total_Energy_ev -5495.51957

PM7_Electronic_Energy_ev -54989.21656

PM7_Dipole_Debye 5.02729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 506.99

PM7_COSMO_Volue_cubic_ang 635.19

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.5605354581426982

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

SMILES c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(ccnc4C)C)C)Br

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

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/b31-26+

AuxInfo 1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.0953,-1.0925,0;11.7932,.616,0;13.0851,-.9175,0;12.783,.791,0;-.8675,.4975,0;-.8675,1.5027,0;11.4543,-.3249,0;.8675,.4975,0;;13.434,.0252,0;.8675,1.5027,0;10.4696,-.499,0;2.3818,-.3797,0;9.0052,1.7819,0;8.7031,.0734,0;5.6426,.4957,0;4.7772,1.9996,0;8.0154,1.9569,0;7.7133,.2484,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;10.088,-4.0843,0;10.4296,-3.1445,0;0,2.0104,0;10.128,-1.4389,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;10.7712,-2.2046,0;14.4187,.1993,0;11.9238,-1.5622,0;11.471,.9984,0;13.4056,-1.3013,0;12.9524,1.2614,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.4978,1.8675,0;9.0059,2.2819,0;8.5323,-.3966,0;9.1365,-.176,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.1875,2.4263,0;7.5835,2.2088,0;7.2212,.1599,0;7.714,-.2516,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.7774,1.0904,0;.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;9.6181,-3.9136,0;10.558,-4.2551,0;9.9173,-4.5543,0;10.8995,-3.3153,0;9.9597,-2.9737,0;

Duplicates CHEMBL105821_p0;CHEMBL138285_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.sdf

Formula	C₂₈H₃₇BrN₄O₂
MW	541.53
InChIKey	UCANOSVRVFBCJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	5.4842
PSA	58.03
MR	153.243
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.32081
PM7_Total_Energy_ev	-5495.51957
PM7_Electronic_Energy_ev	-54989.21656
PM7_Dipole_Debye	5.02729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	506.99
PM7_COSMO_Volue_cubic_ang	635.19
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.5605354581426982
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,4-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CCN(CC2)C3(CCN(CC3)C(=O)c4c(ccnc4C)C)C)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(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
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/b31-26+
AuxInfo	1/0/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)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:12.0953,-1.0925,0;11.7932,.616,0;13.0851,-.9175,0;12.783,.791,0;-.8675,.4975,0;-.8675,1.5027,0;11.4543,-.3249,0;.8675,.4975,0;;13.434,.0252,0;.8675,1.5027,0;10.4696,-.499,0;2.3818,-.3797,0;9.0052,1.7819,0;8.7031,.0734,0;5.6426,.4957,0;4.7772,1.9996,0;8.0154,1.9569,0;7.7133,.2484,0;4.7713,-.0056,0;3.906,1.4982,0;9.3441,.841,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;6.2436,3.1388,0;10.088,-4.0843,0;10.4296,-3.1445,0;0,2.0104,0;10.128,-1.4389,0;3.8986,.4931,0;7.3644,1.1911,0;2.3803,-1.3797,0;10.7712,-2.2046,0;14.4187,.1993,0;11.9238,-1.5622,0;11.471,.9984,0;13.4056,-1.3013,0;12.9524,1.2614,0;-1.3001,.2469,0;-1.3012,1.7514,0;9.4978,1.8675,0;9.0059,2.2819,0;8.5323,-.3966,0;9.1365,-.176,0;6.1349,.5828,0;5.8133,.0258,0;4.4568,2.3834,0;5.0999,2.3815,0;8.1875,2.4263,0;7.5835,2.2088,0;7.2212,.1599,0;7.714,-.2516,0;5.0929,-.3884,0;4.4509,-.3894,0;3.4131,1.414,0;3.7366,1.9686,0;9.7774,1.0904,0;.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;9.6181,-3.9136,0;10.558,-4.2551,0;9.9173,-4.5543,0;10.8995,-3.3153,0;9.9597,-2.9737,0;
Duplicates	CHEMBL105821_p0;CHEMBL138285_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105821_p0.sdf