CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186499_m2 (2528350)

Formula C₄₂H₄₁BrN₂O₃P

MW 732.68

InChIKey RKKYFWFNYJLRMQ-WSMBGCNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.22

logP 8.9497

PSA 73.92

MR 210.809

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.04809

PM7_Total_Energy_ev -7362.29576

PM7_Electronic_Energy_ev -72275.56575

PM7_Dipole_Debye 48.41107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 713.21

PM7_COSMO_Volue_cubic_ang 840.27

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 5.984

PM7_Global_Hardness_ev 2.992

PM7_Global_Softness_ev 0.3342245989304813

PM7_Chemical_Potential_ev -6.587

PM7_Electronigativity_ev 6.587

PM7_Back_Donation_Energy_ev -0.748

PM7_Electrophilicity_ev 7.250763536096256

OPENEYE_Name 7-[4-[(6-bromo-1-methyl-2-oxo-3-quinolyl)carbamoyl]phenoxy]heptyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCOc4ccc(cc4)C(=O)Nc5cc6cc(ccc6n(c5=O)C)Br

Canonical_SMILES Brc1ccc2c(c1)cc(c(=O)n2C)NC(=O)c1ccc(cc1)OCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C42H40BrN2O3P/c1-45-40-27-24-34(43)30-33(40)31-39(42(45)47)44-41(46)32-22-25-35(26-23-32)48-28-14-3-2-4-15-29-49(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-27,30-31H,2-4,14-15,28-29H2,1H3/p+1/fC42H41BrN2O3P/h44H/q+1

InChI_3D 1S/C42H42BrN2O3P/c1-45-40-27-24-34(43)30-33(40)31-39(42(45)47)44-41(46)32-22-25-35(26-23-32)48-28-14-3-2-4-15-29-49(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-27,30-31,49H,2-4,14-15,28-29H2,1H3,(H,44,46)

AuxInfo 1/5/N:35,36,37,38,1,2,3,4,5,6,7,8,9,39,40,15,16,17,18,19,20,10,11,21,13,14,12,41,42,22,31,24,23,30,26,27,28,29,32,25,34,33,49,44,43,46,45,47,48/E:(5,6,7)(8,9,10,11,12,13)(16,17,18,19,20,21)(22,23)(25,26)(36,37,38)/F:m/E:m/CRV:46-1,49+1/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOP+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;d10;s11;s4;d5;s6;d7;s8;d9;d12;;s22;s10d11;s12d23;s13d14;d15s16;d17s18;d19s20;s21d22;s23;d31;s32;s24;;;s36;s36;s37;s38;s39;s40;s25s33s35;s32s34;d33;d34;s26s41;s27s28s29s42;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;/rC:18.892,3.7813,0;17.4868,-1.3477,0;13.763,5.1865,0;18.8893,2.7812,0;18.0302,4.2886,0;16.4867,-1.345,0;17.9941,-.486,0;14.763,5.1838,0;13.2556,4.3247,0;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;7.8108,-.5317,0;6.9349,-2.0293,0;18.0159,2.2835,0;17.1569,3.7909,0;15.989,-.4717,0;17.4964,.3874,0;15.2607,4.3104,0;13.7533,3.4514,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;7.8111,-1.5368,0;17.1453,2.7858,0;16.4913,.3989,0;14.7584,3.4398,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;2.6154,2.5125,0;12.1496,-.0612,0;11.2808,-.5563,0;13.0184,.434,0;10.412,-1.0514,0;13.8872,.9291,0;9.5431,-1.5466,0;14.7561,1.4242,0;2.6125,1.5125,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;8.6743,-2.0417,0;15.6249,1.9194,0;-.8653,-.5013,0;19.3264,4.0288,0;17.7343,-1.7821,0;13.5154,5.6209,0;19.3212,2.5294,0;18.0337,4.7886,0;16.2349,-1.777,0;18.4941,-.4895,0;15.0148,5.6157,0;12.7556,4.3282,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;8.2445,-.2828,0;6.9306,-2.5293,0;18.0146,1.7835,0;16.726,4.0446,0;15.489,-.4704,0;17.7501,.8182,0;15.7607,4.3091,0;13.4996,3.0205,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;11.902,.3733,0;12.3972,-.4956,0;11.5283,-.9907,0;11.0332,-.1219,0;12.7708,.8684,0;13.266,-.0004,0;10.6595,-1.4858,0;10.1644,-.617,0;13.6397,1.3635,0;14.1348,.4947,0;9.7907,-1.981,0;9.2956,-1.1121,0;14.5085,1.8586,0;15.0036,.9898,0;4.3409,-1.0121,0;

Duplicates CHEMBL5186499_m2;CHEMBL5221803

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.sdf

Formula	C₄₂H₄₁BrN₂O₃P
MW	732.68
InChIKey	RKKYFWFNYJLRMQ-WSMBGCNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.22
logP	8.9497
PSA	73.92
MR	210.809
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.04809
PM7_Total_Energy_ev	-7362.29576
PM7_Electronic_Energy_ev	-72275.56575
PM7_Dipole_Debye	48.41107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	713.21
PM7_COSMO_Volue_cubic_ang	840.27
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	5.984
PM7_Global_Hardness_ev	2.992
PM7_Global_Softness_ev	0.3342245989304813
PM7_Chemical_Potential_ev	-6.587
PM7_Electronigativity_ev	6.587
PM7_Back_Donation_Energy_ev	-0.748
PM7_Electrophilicity_ev	7.250763536096256
OPENEYE_Name	7-[4-[(6-bromo-1-methyl-2-oxo-3-quinolyl)carbamoyl]phenoxy]heptyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCOc4ccc(cc4)C(=O)Nc5cc6cc(ccc6n(c5=O)C)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(c(=O)n2C)NC(=O)c1ccc(cc1)OCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C42H40BrN2O3P/c1-45-40-27-24-34(43)30-33(40)31-39(42(45)47)44-41(46)32-22-25-35(26-23-32)48-28-14-3-2-4-15-29-49(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-27,30-31H,2-4,14-15,28-29H2,1H3/p+1/fC42H41BrN2O3P/h44H/q+1
InChI_3D	1S/C42H42BrN2O3P/c1-45-40-27-24-34(43)30-33(40)31-39(42(45)47)44-41(46)32-22-25-35(26-23-32)48-28-14-3-2-4-15-29-49(36-16-8-5-9-17-36,37-18-10-6-11-19-37)38-20-12-7-13-21-38/h5-13,16-27,30-31,49H,2-4,14-15,28-29H2,1H3,(H,44,46)
AuxInfo	1/5/N:35,36,37,38,1,2,3,4,5,6,7,8,9,39,40,15,16,17,18,19,20,10,11,21,13,14,12,41,42,22,31,24,23,30,26,27,28,29,32,25,34,33,49,44,43,46,45,47,48/E:(5,6,7)(8,9,10,11,12,13)(16,17,18,19,20,21)(22,23)(25,26)(36,37,38)/F:m/E:m/CRV:46-1,49+1/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOP+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;d10;s11;s4;d5;s6;d7;s8;d9;d12;;s22;s10d11;s12d23;s13d14;d15s16;d17s18;d19s20;s21d22;s23;d31;s32;s24;;;s36;s36;s37;s38;s39;s40;s25s33s35;s32s34;d33;d34;s26s41;s27s28s29s42;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s31;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s44;/rC:18.892,3.7813,0;17.4868,-1.3477,0;13.763,5.1865,0;18.8893,2.7812,0;18.0302,4.2886,0;16.4867,-1.345,0;17.9941,-.486,0;14.763,5.1838,0;13.2556,4.3247,0;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;7.8108,-.5317,0;6.9349,-2.0293,0;18.0159,2.2835,0;17.1569,3.7909,0;15.989,-.4717,0;17.4964,.3874,0;15.2607,4.3104,0;13.7533,3.4514,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;6.0757,-.5219,0;1.7414,1.0089,0;7.8111,-1.5368,0;17.1453,2.7858,0;16.4913,.3989,0;14.7584,3.4398,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;2.6154,2.5125,0;12.1496,-.0612,0;11.2808,-.5563,0;13.0184,.434,0;10.412,-1.0514,0;13.8872,.9291,0;9.5431,-1.5466,0;14.7561,1.4242,0;2.6125,1.5125,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;8.6743,-2.0417,0;15.6249,1.9194,0;-.8653,-.5013,0;19.3264,4.0288,0;17.7343,-1.7821,0;13.5154,5.6209,0;19.3212,2.5294,0;18.0337,4.7886,0;16.2349,-1.777,0;18.4941,-.4895,0;15.0148,5.6157,0;12.7556,4.3282,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;8.2445,-.2828,0;6.9306,-2.5293,0;18.0146,1.7835,0;16.726,4.0446,0;15.489,-.4704,0;17.7501,.8182,0;15.7607,4.3091,0;13.4996,3.0205,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;11.902,.3733,0;12.3972,-.4956,0;11.5283,-.9907,0;11.0332,-.1219,0;12.7708,.8684,0;13.266,-.0004,0;10.6595,-1.4858,0;10.1644,-.617,0;13.6397,1.3635,0;14.1348,.4947,0;9.7907,-1.981,0;9.2956,-1.1121,0;14.5085,1.8586,0;15.0036,.9898,0;4.3409,-1.0121,0;
Duplicates	CHEMBL5186499_m2;CHEMBL5221803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186499_m2.sdf