CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189157_m2 (2531211)

Formula C₃₉H₃₅BrN₂O₃P

MW 690.59

InChIKey NHZGVLVKXWMKQG-XUXWUUSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 5

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 9.73

logP 7.7794

PSA 73.92

MR 196.388

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.52901

PM7_Total_Energy_ev -6912.40436

PM7_Electronic_Energy_ev -69003.52556

PM7_Dipole_Debye 34.95161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 648.18

PM7_COSMO_Volue_cubic_ang 775.84

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 6.357

PM7_Global_Hardness_ev 3.1785

PM7_Global_Softness_ev 0.3146138115463269

PM7_Chemical_Potential_ev -6.7345

PM7_Electronigativity_ev 6.7345

PM7_Back_Donation_Energy_ev -0.794625

PM7_Electrophilicity_ev 7.134417217240837

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

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCOc4ccc(cc4)C(=O)Nc5cc6cc(ccc6n(c5=O)C)Br

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

InChI 1/C39H34BrN2O3P/c1-42-37-24-21-31(40)27-30(37)28-36(39(42)44)41-38(43)29-19-22-32(23-20-29)45-25-11-12-26-46(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-24,27-28H,11-12,25-26H2,1H3/p+1/fC39H35BrN2O3P/h41H/q+1

InChI_3D 1S/C39H36BrN2O3P/c1-42-37-24-21-31(40)27-30(37)28-36(39(42)44)41-38(43)29-19-22-32(23-20-29)45-25-11-12-26-46(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-24,27-28,46H,11-12,25-26H2,1H3,(H,41,43)

AuxInfo 1/5/N:35,1,2,3,4,5,6,7,8,9,36,37,15,16,17,18,19,20,10,11,21,13,14,12,38,39,22,31,24,23,30,26,27,28,29,32,25,34,33,46,41,40,43,42,44,45/E:(2,3,4)(5,6,7,8,9,10)(13,14,15,16,17,18)(19,20)(22,23)(33,34,35)/F:m/E:m/CRV:43-1,46+1/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOP+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25s33s35;s32s34;d33;d34;s26s38;s27s28s29s39;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;s41;/rC:16.2855,2.2959,0;14.8803,-2.8331,0;11.1565,3.7011,0;16.2828,1.2958,0;15.4238,2.8032,0;13.8803,-2.8304,0;15.3877,-1.9714,0;12.1565,3.6984,0;10.6491,2.8393,0;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;7.8108,-.5317,0;6.9349,-2.0293,0;15.4095,.7981,0;14.5504,2.3055,0;13.3826,-1.9571,0;14.89,-1.098,0;12.6543,2.825,0;11.1469,1.966,0;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;14.5388,1.3005,0;13.8849,-1.0865,0;12.1519,1.9544,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;2.6154,2.5125,0;10.412,-1.0514,0;11.2808,-.5563,0;9.5431,-1.5466,0;12.1496,-.0612,0;2.6125,1.5125,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;8.6743,-2.0417,0;13.0184,.434,0;-.8653,-.5013,0;16.7199,2.5434,0;15.1279,-3.2675,0;10.909,4.1355,0;16.7148,1.044,0;15.4273,3.3032,0;13.6285,-3.2624,0;15.8877,-1.9749,0;12.4083,4.1303,0;10.1492,2.8428,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;8.2445,-.2828,0;6.9306,-2.5293,0;15.4081,.2981,0;14.1196,2.5592,0;12.8826,-1.9558,0;15.1437,-.6672,0;13.1543,2.8237,0;10.8932,1.5351,0;-.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;10.6595,-1.4858,0;10.1644,-.617,0;11.0332,-.1219,0;11.5283,-.9907,0;9.7907,-1.981,0;9.2956,-1.1121,0;11.902,.3733,0;12.3972,-.4956,0;4.3409,-1.0121,0;

Duplicates CHEMBL5189157_m2;CHEMBL5222550

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.sdf

Formula	C₃₉H₃₅BrN₂O₃P
MW	690.59
InChIKey	NHZGVLVKXWMKQG-XUXWUUSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	5
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	9.73
logP	7.7794
PSA	73.92
MR	196.388
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.52901
PM7_Total_Energy_ev	-6912.40436
PM7_Electronic_Energy_ev	-69003.52556
PM7_Dipole_Debye	34.95161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	648.18
PM7_COSMO_Volue_cubic_ang	775.84
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	6.357
PM7_Global_Hardness_ev	3.1785
PM7_Global_Softness_ev	0.3146138115463269
PM7_Chemical_Potential_ev	-6.7345
PM7_Electronigativity_ev	6.7345
PM7_Back_Donation_Energy_ev	-0.794625
PM7_Electrophilicity_ev	7.134417217240837
OPENEYE_Name	4-[4-[(6-bromo-1-methyl-2-oxo-3-quinolyl)carbamoyl]phenoxy]butyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCOc4ccc(cc4)C(=O)Nc5cc6cc(ccc6n(c5=O)C)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(c(=O)n2C)NC(=O)c1ccc(cc1)OCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C39H34BrN2O3P/c1-42-37-24-21-31(40)27-30(37)28-36(39(42)44)41-38(43)29-19-22-32(23-20-29)45-25-11-12-26-46(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-24,27-28H,11-12,25-26H2,1H3/p+1/fC39H35BrN2O3P/h41H/q+1
InChI_3D	1S/C39H36BrN2O3P/c1-42-37-24-21-31(40)27-30(37)28-36(39(42)44)41-38(43)29-19-22-32(23-20-29)45-25-11-12-26-46(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-10,13-24,27-28,46H,11-12,25-26H2,1H3,(H,41,43)
AuxInfo	1/5/N:35,1,2,3,4,5,6,7,8,9,36,37,15,16,17,18,19,20,10,11,21,13,14,12,38,39,22,31,24,23,30,26,27,28,29,32,25,34,33,46,41,40,43,42,44,45/E:(2,3,4)(5,6,7,8,9,10)(13,14,15,16,17,18)(19,20)(22,23)(33,34,35)/F:m/E:m/CRV:43-1,46+1/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOP+BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25s33s35;s32s34;d33;d34;s26s38;s27s28s29s39;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;s41;/rC:16.2855,2.2959,0;14.8803,-2.8331,0;11.1565,3.7011,0;16.2828,1.2958,0;15.4238,2.8032,0;13.8803,-2.8304,0;15.3877,-1.9714,0;12.1565,3.6984,0;10.6491,2.8393,0;6.9431,-.0242,0;6.0672,-1.5219,0;.8707,1.5185,0;7.8108,-.5317,0;6.9349,-2.0293,0;15.4095,.7981,0;14.5504,2.3055,0;13.3826,-1.9571,0;14.89,-1.098,0;12.6543,2.825,0;11.1469,1.966,0;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;14.5388,1.3005,0;13.8849,-1.0865,0;12.1519,1.9544,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2125,-.017,0;2.6154,2.5125,0;10.412,-1.0514,0;11.2808,-.5563,0;9.5431,-1.5466,0;12.1496,-.0612,0;2.6125,1.5125,0;4.3437,-.5122,0;4.3535,1.4968,0;5.2181,.983,0;8.6743,-2.0417,0;13.0184,.434,0;-.8653,-.5013,0;16.7199,2.5434,0;15.1279,-3.2675,0;10.909,4.1355,0;16.7148,1.044,0;15.4273,3.3032,0;13.6285,-3.2624,0;15.8877,-1.9749,0;12.4083,4.1303,0;10.1492,2.8428,0;6.9452,.4758,0;5.6324,-1.7688,0;.8707,2.0185,0;8.2445,-.2828,0;6.9306,-2.5293,0;15.4081,.2981,0;14.1196,2.5592,0;12.8826,-1.9558,0;15.1437,-.6672,0;13.1543,2.8237,0;10.8932,1.5351,0;-.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;10.6595,-1.4858,0;10.1644,-.617,0;11.0332,-.1219,0;11.5283,-.9907,0;9.7907,-1.981,0;9.2956,-1.1121,0;11.902,.3733,0;12.3972,-.4956,0;4.3409,-1.0121,0;
Duplicates	CHEMBL5189157_m2;CHEMBL5222550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189157_m2.sdf