CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108959_p7 (9589)

Formula C₂₆H₃₄BrN₄O₂

MW 514.48

InChIKey OXWJECATMBDYIK-OPSOMQCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

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 5.74

logP 5.0816

PSA 59.23

MR 144.274

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.6584

PM7_Total_Energy_ev -5202.69264

PM7_Electronic_Energy_ev -49967.36167

PM7_Dipole_Debye 9.50444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.481

PM7_LUMO_Energy_ev -3.355

PM7_COSMO_Area_square_ang 482.59

PM7_COSMO_Volue_cubic_ang 593.71

PM7_Electron_Affinity_ev 3.355

PM7_Ionization_Energy_ev 11.481

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -7.418

PM7_Electronigativity_ev 7.418

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 6.771686438592173

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

SMILES c1cc(cnc1)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOCC)c4ccc(cc4)Br

Canonical_SMILES CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccnc1

InChI 1/C26H33BrN4O2/c1-3-33-29-24(20-6-8-23(27)9-7-20)21-10-15-31(16-11-21)26(2)12-17-30(18-13-26)25(32)22-5-4-14-28-19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/fC26H34BrN4O2/h31H/q+1

InChI_3D 1S/C26H33BrN4O2/c1-3-33-29-24(20-6-8-23(27)9-7-20)21-10-15-31(16-11-21)26(2)12-17-30(18-13-26)25(32)22-5-4-14-28-19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/b29-24+

AuxInfo 1/1/N:25,24,26,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,8,9,22,10,11,12,13,23,33,27,28,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s23;;s25;d7s8;w12;s13s20s21;s18s19s23;d13;s26s28;s11;s1;s2;s3;s4;s5;s6;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;s30;/rC:-.8675,.4975,0;;2.0519,-9.7833,0;3.6843,-9.1955,0;2.3925,-10.7291,0;4.0249,-10.1413,0;-.8675,1.5027,0;.8675,1.5027,0;2.6996,-9.0213,0;.8675,.4975,0;3.3807,-10.9128,0;2.3608,-8.0805,0;2.3818,-.3797,0;4.3599,-6.2501,0;2.6249,-6.2425,0;3.2456,-2.8939,0;1.5106,-2.8913,0;4.3643,-5.2449,0;2.6293,-5.2373,0;3.2471,-1.8887,0;1.5121,-1.8861,0;3.4902,-6.7438,0;2.3774,-3.3901,0;1.2519,-4.7301,0;-1.2373,-8.3133,0;-.253,-8.4903,0;0,2.0104,0;1.3766,-7.9035,0;2.3803,-1.3797,0;3.499,-4.7334,0;3.2485,.119,0;.7312,-8.6673,0;3.7195,-11.8537,0;-1.3001,.2469,0;0,-.5,0;1.56,-9.6941,0;4.0065,-8.8131,0;2.0687,-11.1101,0;4.5173,-10.2283,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5279,-6.721,0;4.8528,-6.1659,0;2.1328,-6.154,0;2.4528,-6.7119,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;4.8562,-5.3348,0;4.5392,-4.7765,0;2.4585,-4.7674,0;2.1367,-5.3229,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;3.8096,-7.1285,0;.869,-4.4085,0;1.6347,-5.0517,0;.9303,-5.113,0;-1.3258,-8.8054,0;-1.1487,-7.8212,0;-1.7294,-8.2248,0;-.1645,-7.9982,0;-.3415,-8.9824,0;3.8229,-4.3524,0;

Duplicates CHEMBL108959_p7;CHEMBL140887_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.sdf

Formula	C₂₆H₃₄BrN₄O₂
MW	514.48
InChIKey	OXWJECATMBDYIK-OPSOMQCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
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	5.74
logP	5.0816
PSA	59.23
MR	144.274
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.6584
PM7_Total_Energy_ev	-5202.69264
PM7_Electronic_Energy_ev	-49967.36167
PM7_Dipole_Debye	9.50444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.481
PM7_LUMO_Energy_ev	-3.355
PM7_COSMO_Area_square_ang	482.59
PM7_COSMO_Volue_cubic_ang	593.71
PM7_Electron_Affinity_ev	3.355
PM7_Ionization_Energy_ev	11.481
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-7.418
PM7_Electronigativity_ev	7.418
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	6.771686438592173
OPENEYE_Name	[4-[4-[(~{Z})-~{C}-(4-bromophenyl)-~{N}-ethoxy-carbonimidoyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(3-pyridyl)methanone
SMILES	c1cc(cnc1)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOCC)c4ccc(cc4)Br
Canonical_SMILES	CCO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](CC1)C1(C)CCN(CC1)C(=O)c1cccnc1
InChI	1/C26H33BrN4O2/c1-3-33-29-24(20-6-8-23(27)9-7-20)21-10-15-31(16-11-21)26(2)12-17-30(18-13-26)25(32)22-5-4-14-28-19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/fC26H34BrN4O2/h31H/q+1
InChI_3D	1S/C26H33BrN4O2/c1-3-33-29-24(20-6-8-23(27)9-7-20)21-10-15-31(16-11-21)26(2)12-17-30(18-13-26)25(32)22-5-4-14-28-19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/p+1/b29-24+
AuxInfo	1/1/N:25,24,26,1,2,3,4,5,6,14,15,16,17,7,18,19,20,21,8,9,22,10,11,12,13,23,33,27,28,29,30,31,32/E:(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;s9;s10;;;;;s14;s15;s16;s17;s12s14s15;s16s17;s23;;s25;d7s8;w12;s13s20s21;s18s19s23;d13;s26s28;s11;s1;s2;s3;s4;s5;s6;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;s30;/rC:-.8675,.4975,0;;2.0519,-9.7833,0;3.6843,-9.1955,0;2.3925,-10.7291,0;4.0249,-10.1413,0;-.8675,1.5027,0;.8675,1.5027,0;2.6996,-9.0213,0;.8675,.4975,0;3.3807,-10.9128,0;2.3608,-8.0805,0;2.3818,-.3797,0;4.3599,-6.2501,0;2.6249,-6.2425,0;3.2456,-2.8939,0;1.5106,-2.8913,0;4.3643,-5.2449,0;2.6293,-5.2373,0;3.2471,-1.8887,0;1.5121,-1.8861,0;3.4902,-6.7438,0;2.3774,-3.3901,0;1.2519,-4.7301,0;-1.2373,-8.3133,0;-.253,-8.4903,0;0,2.0104,0;1.3766,-7.9035,0;2.3803,-1.3797,0;3.499,-4.7334,0;3.2485,.119,0;.7312,-8.6673,0;3.7195,-11.8537,0;-1.3001,.2469,0;0,-.5,0;1.56,-9.6941,0;4.0065,-8.8131,0;2.0687,-11.1101,0;4.5173,-10.2283,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5279,-6.721,0;4.8528,-6.1659,0;2.1328,-6.154,0;2.4528,-6.7119,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;4.8562,-5.3348,0;4.5392,-4.7765,0;2.4585,-4.7674,0;2.1367,-5.3229,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;3.8096,-7.1285,0;.869,-4.4085,0;1.6347,-5.0517,0;.9303,-5.113,0;-1.3258,-8.8054,0;-1.1487,-7.8212,0;-1.7294,-8.2248,0;-.1645,-7.9982,0;-.3415,-8.9824,0;3.8229,-4.3524,0;
Duplicates	CHEMBL108959_p7;CHEMBL140887_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108959_p7.sdf