CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192407_s0_p7 (2534784)

Formula C₄₇H₅₃FN₅O₈

MW 834.96

InChIKey XKQROHSSHCVURZ-BOTAXVIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 114

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 121

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.77

logP 7.1444

PSA 157.67

MR 239.058

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.75999

PM7_Total_Energy_ev -10241.81306

PM7_Electronic_Energy_ev -133936.96635

PM7_Dipole_Debye 26.26251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.491

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 705.67

PM7_COSMO_Volue_cubic_ang 1006.24

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.491

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -7.037

PM7_Electronigativity_ev 7.037

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 7.168408946149392

OPENEYE_Name (2~{S})-~{N}-[4-[1-[3-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]propyl]piperidin-1-ium-4-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCCOCCC[NH+]3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCC[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/p+1/fC47H53FN5O8/h50-52H/q+1

InChI_3D 1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/p+1/t29-,30-,31-,40+/m0/s1

AuxInfo 1/1/N:41,1,42,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,33,34,12,43,35,36,44,46,45,11,47,39,37,21,18,19,40,16,14,13,17,38,20,24,15,26,25,22,23,61,48,52,49,51,50,55,57,56,53,54,60,59,58/E:(6,7)(8,9)(11,12)(13,14)(19,20)(23,24)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;;;s33;s34;s16s29s30;s25s28;s31s32;s33s34;;;s42;s42;;s45;s26s39s41;s12d17;s24s25;s22s23s38;s35s36s43;s18s26;d22;d23;d24;d25;d26;s19s40;s20s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;s51;/rC:18.4198,-14.6104,0;18.9182,-15.4839,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.4141,-14.5995,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;18.4009,-16.3463,0;17.3939,-16.3354,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.9067,-15.462,0;;18.7015,-17.3075,0;17.0722,-17.2897,0;19.1344,-21.1898,0;17.5094,-20.5819,0;4.8614,-5.5622,0;19.4866,-20.2483,0;18.8484,-19.4784,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;17.8615,-19.6405,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.4565,-11.0921,0;12.9665,-10.2204,0;13.9466,-11.9638,0;15.4167,-14.5789,0;14.9267,-13.7072,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.144,-21.3614,0;17.8805,-17.8906,0;12.1089,-8.695,0;5.354,-6.4324,0;19.6491,-17.6268,0;16.1178,-17.5883,0;19.7726,-21.9597,0;16.5226,-20.7439,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.9068,-15.4506,0;14.4366,-12.8355,0;-.8653,-.5013,0;18.6732,-14.1794,0;19.4182,-15.4894,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.1682,-14.1641,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;19.8106,-19.8676,0;19.9176,-20.5018,0;18.682,-19.0069,0;19.2833,-19.2319,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;17.37,-19.5488,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.0207,-11.3372,0;13.8924,-10.8471,0;13.4023,-9.9754,0;12.5306,-10.4655,0;13.5107,-12.2088,0;14.3824,-11.7188,0;14.9809,-14.8239,0;15.8526,-14.3339,0;15.3625,-13.4622,0;14.4908,-13.9522,0;3.3614,-5.5494,0;17.9688,-21.8297,0;5.1003,-6.8633,0;12.58,-8.5275,0;

Duplicates CHEMBL5192407_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.sdf

Formula	C₄₇H₅₃FN₅O₈
MW	834.96
InChIKey	XKQROHSSHCVURZ-BOTAXVIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	114
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	121
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.77
logP	7.1444
PSA	157.67
MR	239.058
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.75999
PM7_Total_Energy_ev	-10241.81306
PM7_Electronic_Energy_ev	-133936.96635
PM7_Dipole_Debye	26.26251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.491
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	705.67
PM7_COSMO_Volue_cubic_ang	1006.24
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.491
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-7.037
PM7_Electronigativity_ev	7.037
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	7.168408946149392
OPENEYE_Name	(2~{S})-~{N}-[4-[1-[3-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]propyl]piperidin-1-ium-4-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCC[NH+]3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCC[N@@H+]1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/p+1/fC47H53FN5O8/h50-52H/q+1
InChI_3D	1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/p+1/t29-,30-,31-,40+/m0/s1
AuxInfo	1/1/N:41,1,42,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,33,34,12,43,35,36,44,46,45,11,47,39,37,21,18,19,40,16,14,13,17,38,20,24,15,26,25,22,23,61,48,52,49,51,50,55,57,56,53,54,60,59,58/E:(6,7)(8,9)(11,12)(13,14)(19,20)(23,24)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;;;s33;s34;s16s29s30;s25s28;s31s32;s33s34;;;s42;s42;;s45;s26s39s41;s12d17;s24s25;s22s23s38;s35s36s43;s18s26;d22;d23;d24;d25;d26;s19s40;s20s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;s51;/rC:18.4198,-14.6104,0;18.9182,-15.4839,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.4141,-14.5995,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;18.4009,-16.3463,0;17.3939,-16.3354,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.9067,-15.462,0;;18.7015,-17.3075,0;17.0722,-17.2897,0;19.1344,-21.1898,0;17.5094,-20.5819,0;4.8614,-5.5622,0;19.4866,-20.2483,0;18.8484,-19.4784,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;17.8615,-19.6405,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.4565,-11.0921,0;12.9665,-10.2204,0;13.9466,-11.9638,0;15.4167,-14.5789,0;14.9267,-13.7072,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.144,-21.3614,0;17.8805,-17.8906,0;12.1089,-8.695,0;5.354,-6.4324,0;19.6491,-17.6268,0;16.1178,-17.5883,0;19.7726,-21.9597,0;16.5226,-20.7439,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.9068,-15.4506,0;14.4366,-12.8355,0;-.8653,-.5013,0;18.6732,-14.1794,0;19.4182,-15.4894,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.1682,-14.1641,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;19.8106,-19.8676,0;19.9176,-20.5018,0;18.682,-19.0069,0;19.2833,-19.2319,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;17.37,-19.5488,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.0207,-11.3372,0;13.8924,-10.8471,0;13.4023,-9.9754,0;12.5306,-10.4655,0;13.5107,-12.2088,0;14.3824,-11.7188,0;14.9809,-14.8239,0;15.8526,-14.3339,0;15.3625,-13.4622,0;14.4908,-13.9522,0;3.3614,-5.5494,0;17.9688,-21.8297,0;5.1003,-6.8633,0;12.58,-8.5275,0;
Duplicates	CHEMBL5192407_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p7.sdf