CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110757_p7_t0 (11643)

Formula C₂₈H₃₈BrN₄O₃

MW 558.54

InChIKey XXBAQSKVZOMDJH-CSUAZXPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.76

logP 5.404

PSA 79.46

MR 156.229

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.54639

PM7_Total_Energy_ev -5798.37242

PM7_Electronic_Energy_ev -58277.64826

PM7_Dipole_Debye 3.12268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -3.351

PM7_COSMO_Area_square_ang 517.8

PM7_COSMO_Volue_cubic_ang 649.23

PM7_Electron_Affinity_ev 3.351

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 6.765750491219452

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

SMILES c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4C)O)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)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)/p+1/fC28H38BrN4O3/h33-34H/q+1

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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:5.8556,8.3776,0;4.5271,7.2617,0;5.2091,9.1473,0;3.8806,8.0314,0;-.8675,.4975,0;5.5114,7.4387,0;.8675,.4975,0;;4.2183,8.9781,0;.8675,1.5027,0;-.8675,1.5027,0;6.1545,6.673,0;2.3818,-.3797,0;4.9115,4.2643,0;6.5421,4.857,0;4.7772,1.9996,0;5.6426,.4957,0;5.2549,3.3196,0;6.8855,3.9123,0;3.906,1.4982,0;4.7713,-.0056,0;5.5569,5.0283,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;9.4502,8.1354,0;8.4655,7.9612,0;0,2.0104,0;7.1393,6.8472,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;-1.735,2.0001,0;7.4808,7.7871,0;3.5751,9.7438,0;6.3481,8.464,0;4.357,6.7915,0;5.3813,9.6168,0;3.3885,7.9429,0;-1.3001,.2469,0;4.591,4.6481,0;4.4781,4.015,0;7.0345,4.9441,0;6.5414,5.357,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;4.7623,3.234,0;5.2527,2.8196,0;7.2082,3.5304,0;7.3181,4.1629,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;5.1242,5.2789,0;.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;9.3632,8.6277,0;9.5373,7.643,0;9.9426,8.2224,0;8.5526,7.4688,0;8.3784,8.4536,0;-2.1673,1.7489,0;6.677,2.8894,0;

Duplicates CHEMBL110757_p7_t0;CHEMBL336246_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.sdf

Formula	C₂₈H₃₈BrN₄O₃
MW	558.54
InChIKey	XXBAQSKVZOMDJH-CSUAZXPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.76
logP	5.404
PSA	79.46
MR	156.229
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.54639
PM7_Total_Energy_ev	-5798.37242
PM7_Electronic_Energy_ev	-58277.64826
PM7_Dipole_Debye	3.12268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-3.351
PM7_COSMO_Area_square_ang	517.8
PM7_COSMO_Volue_cubic_ang	649.23
PM7_Electron_Affinity_ev	3.351
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	6.765750491219452
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(6-hydroxy-2,4-dimethyl-3-pyridyl)methanone
SMILES	c1cc(ccc1C(=NOCC)C2CC[NH+](CC2)C3(CCN(CC3)C(=O)c4c(cc(nc4C)O)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)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)/p+1/fC28H38BrN4O3/h33-34H/q+1
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)/p+1/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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:5.8556,8.3776,0;4.5271,7.2617,0;5.2091,9.1473,0;3.8806,8.0314,0;-.8675,.4975,0;5.5114,7.4387,0;.8675,.4975,0;;4.2183,8.9781,0;.8675,1.5027,0;-.8675,1.5027,0;6.1545,6.673,0;2.3818,-.3797,0;4.9115,4.2643,0;6.5421,4.857,0;4.7772,1.9996,0;5.6426,.4957,0;5.2549,3.3196,0;6.8855,3.9123,0;3.906,1.4982,0;4.7713,-.0056,0;5.5569,5.0283,0;5.6411,1.4958,0;0,-1,0;1.735,2.0001,0;7.3644,1.1911,0;9.4502,8.1354,0;8.4655,7.9612,0;0,2.0104,0;7.1393,6.8472,0;3.8986,.4931,0;6.2436,3.1388,0;2.3803,-1.3797,0;-1.735,2.0001,0;7.4808,7.7871,0;3.5751,9.7438,0;6.3481,8.464,0;4.357,6.7915,0;5.3813,9.6168,0;3.3885,7.9429,0;-1.3001,.2469,0;4.591,4.6481,0;4.4781,4.015,0;7.0345,4.9441,0;6.5414,5.357,0;5.0999,2.3815,0;4.4568,2.3834,0;5.8133,.0258,0;6.1349,.5828,0;4.7623,3.234,0;5.2527,2.8196,0;7.2082,3.5304,0;7.3181,4.1629,0;3.7366,1.9686,0;3.4131,1.414,0;4.4509,-.3894,0;5.0929,-.3884,0;5.1242,5.2789,0;.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;9.3632,8.6277,0;9.5373,7.643,0;9.9426,8.2224,0;8.5526,7.4688,0;8.3784,8.4536,0;-2.1673,1.7489,0;6.677,2.8894,0;
Duplicates	CHEMBL110757_p7_t0;CHEMBL336246_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110757_p7_t0.sdf