CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187669_p0 (2529589)

Formula C₄₇H₅₄N₁₀O₅

MW 839.01

InChIKey FJQCERKLHRIAJN-SVWNECTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 62

Number_Rings 10

Number_Bonds 125

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.89

logP 4.1822

PSA 167.43

MR 253.469

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.82546

PM7_Total_Energy_ev -9836.43321

PM7_Electronic_Energy_ev -113588.62126

PM7_Dipole_Debye 6.06403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.549

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 836.77

PM7_COSMO_Volue_cubic_ang 1000.69

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 7.549

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -3.9395

PM7_Electronigativity_ev 3.9395

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 2.1498351918548275

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-2-[4-[[4-[4-[2-(9-ethylcarbazol-3-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazol-5-yl]phenyl]piperazin-1-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c([nH]4)c5ccc(cc5)N6CCN(CC6)Cc7cn(nn7)C8C(C(C(C(O8)CO)O)O)O)c9ccc(cc9)N1CCN(CC1)C

Canonical_SMILES OC[C@H]1O[C@@H](n2nnc(c2)CN2CCN(CC2)c2ccc(cc2)c2[nH]c(nc2c2ccc(cc2)N2CCN(CC2)C)c2ccc3c(c2)c2ccccc2n3CC)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C47H54N10O5/c1-3-56-38-7-5-4-6-36(38)37-26-32(12-17-39(37)56)46-48-41(30-8-13-34(14-9-30)54-22-18-52(2)19-23-54)42(49-46)31-10-15-35(16-11-31)55-24-20-53(21-25-55)27-33-28-57(51-50-33)47-45(61)44(60)43(59)40(29-58)62-47/h4-17,26,28,40,43-45,47,58-61H,3,18-25,27,29H2,1-2H3,(H,48,49)/f/h49H

InChI_3D 1S/C47H54N10O5/c1-3-56-38-7-5-4-6-36(38)37-26-32(12-17-39(37)56)46-48-41(30-8-13-34(14-9-30)54-22-18-52(2)19-23-54)42(49-46)31-10-15-35(16-11-31)55-24-20-53(21-25-55)27-33-28-57(51-50-33)47-45(61)44(60)43(59)40(29-58)62-47/h4-17,26,28,40,43-45,47,58-61H,3,18-25,27,29H2,1-2H3,(H,48,49)/t40-,43+,44+,45-,47-/m1/s1

AuxInfo 1/1/N:43,44,47,1,2,3,9,5,6,7,8,4,11,12,13,14,10,34,35,36,37,30,31,32,33,15,45,16,46,19,20,21,28,24,25,17,18,22,23,41,26,27,39,38,40,29,42,48,51,49,50,56,57,54,55,53,52,62,60,59,61,58/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;;d3;s15s17;s5d6;s7d8;s4d15;d9s17;s10d18;s11d12;s13d14;s19;s20d26;d16;s21;;;;;s30;s31;s32;s33;;s38;s38;s39;s40;;;s28;s41;s43;s26d29;s28;d49;s27s29;s16s42s50;s22s23s47;s24s30s31;s25s32s33;s34s35s44;s36s37s45;s41s42;s38;s39;s40;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s51;s59;s60;s61;s62;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;7.9508,-3.7341,0;8.33,-2.041,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;8.9316,-3.9538,0;9.3109,-2.2608,0;3.631,-1.1862,0;14.9036,-5.2309,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;14.5057,-4.3135,0;5.2851,-1.7356,0;7.2954,-8.3748,0;5.5685,-8.5402,0;10.8885,-4.3921,0;11.2677,-2.6992,0;7.3912,-9.3753,0;5.6643,-9.5407,0;11.8692,-4.6118,0;12.2485,-2.919,0;17.907,-6.9867,0;18.5388,-6.2115,0;16.9188,-6.8328,0;18.1788,-5.273,0;16.5589,-5.8943,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;18.1556,-3.5231,0;2.4652,2.122,0;5.0688,-2.7136,0;15.2581,-3.6526,0;16.1206,-4.1619,0;6.2851,-1.6408,0;15.9,-5.142,0;2.4666,1.122,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;17.187,-5.1096,0;17.3384,-8.6417,0;19.6839,-7.5348,0;15.2012,-7.1679,0;18.1424,-2.5232,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;7.6116,-4.1014,0;8.1801,-1.564,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.0795,-4.4314,0;9.6485,-1.8919,0;3.4721,-1.6603,0;14.6481,-5.6607,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.3925,-4.4553,0;10.8651,-4.8915,0;11.4596,-2.2376,0;10.8461,-2.4304,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;11.676,-5.0729,0;12.2893,-4.883,0;12.7441,-2.8529,0;12.2704,-2.4194,0;18.344,-7.2296,0;18.9677,-5.9545,0;16.9284,-7.3327,0;18.6698,-5.1787,0;16.1307,-6.1525,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;18.6556,-3.5165,0;17.6556,-3.5297,0;2.9652,2.1227,0;1.9652,2.1213,0;6.5403,-1.2108,0;17.6667,-9.0188,0;20.175,-7.4404,0;15.0388,-7.6408,0;18.572,-2.2675,0;

Duplicates CHEMBL5187669_p0;CHEMBL5206616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.sdf

Formula	C₄₇H₅₄N₁₀O₅
MW	839.01
InChIKey	FJQCERKLHRIAJN-SVWNECTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	62
Number_Rings	10
Number_Bonds	125
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.89
logP	4.1822
PSA	167.43
MR	253.469
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.82546
PM7_Total_Energy_ev	-9836.43321
PM7_Electronic_Energy_ev	-113588.62126
PM7_Dipole_Debye	6.06403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.549
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	836.77
PM7_COSMO_Volue_cubic_ang	1000.69
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	7.549
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-3.9395
PM7_Electronigativity_ev	3.9395
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	2.1498351918548275
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[4-[[4-[4-[2-(9-ethylcarbazol-3-yl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazol-5-yl]phenyl]piperazin-1-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c([nH]4)c5ccc(cc5)N6CCN(CC6)Cc7cn(nn7)C8C(C(C(C(O8)CO)O)O)O)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILES	OC[C@H]1O[C@@H](n2nnc(c2)CN2CCN(CC2)c2ccc(cc2)c2[nH]c(nc2c2ccc(cc2)N2CCN(CC2)C)c2ccc3c(c2)c2ccccc2n3CC)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C47H54N10O5/c1-3-56-38-7-5-4-6-36(38)37-26-32(12-17-39(37)56)46-48-41(30-8-13-34(14-9-30)54-22-18-52(2)19-23-54)42(49-46)31-10-15-35(16-11-31)55-24-20-53(21-25-55)27-33-28-57(51-50-33)47-45(61)44(60)43(59)40(29-58)62-47/h4-17,26,28,40,43-45,47,58-61H,3,18-25,27,29H2,1-2H3,(H,48,49)/f/h49H
InChI_3D	1S/C47H54N10O5/c1-3-56-38-7-5-4-6-36(38)37-26-32(12-17-39(37)56)46-48-41(30-8-13-34(14-9-30)54-22-18-52(2)19-23-54)42(49-46)31-10-15-35(16-11-31)55-24-20-53(21-25-55)27-33-28-57(51-50-33)47-45(61)44(60)43(59)40(29-58)62-47/h4-17,26,28,40,43-45,47,58-61H,3,18-25,27,29H2,1-2H3,(H,48,49)/t40-,43+,44+,45-,47-/m1/s1
AuxInfo	1/1/N:43,44,47,1,2,3,9,5,6,7,8,4,11,12,13,14,10,34,35,36,37,30,31,32,33,15,45,16,46,19,20,21,28,24,25,17,18,22,23,41,26,27,39,38,40,29,42,48,51,49,50,56,57,54,55,53,52,62,60,59,61,58/E:(8,9)(10,11)(13,14)(15,16)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;d5;s6;d7;s8;;;d3;s15s17;s5d6;s7d8;s4d15;d9s17;s10d18;s11d12;s13d14;s19;s20d26;d16;s21;;;;;s30;s31;s32;s33;;s38;s38;s39;s40;;;s28;s41;s43;s26d29;s28;d49;s27s29;s16s42s50;s22s23s47;s24s30s31;s25s32s33;s34s35s44;s36s37s45;s41s42;s38;s39;s40;s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s51;s59;s60;s61;s62;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.0085,-5.378,0;5.2814,-5.5434,0;7.9508,-3.7341,0;8.33,-2.041,0;.6786,.7423,0;4.2719,.7349,0;7.1043,-6.3786,0;5.3772,-6.544,0;8.9316,-3.9538,0;9.3109,-2.2608,0;3.631,-1.1862,0;14.9036,-5.2309,0;1.9631,-.4291,0;2.9631,-.4326,0;6.0975,-4.9654,0;7.6549,-2.7788,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;6.2892,-6.9667,0;9.6167,-3.2183,0;5.9307,-3.2234,0;6.6791,-2.5602,0;14.5057,-4.3135,0;5.2851,-1.7356,0;7.2954,-8.3748,0;5.5685,-8.5402,0;10.8885,-4.3921,0;11.2677,-2.6992,0;7.3912,-9.3753,0;5.6643,-9.5407,0;11.8692,-4.6118,0;12.2485,-2.919,0;17.907,-6.9867,0;18.5388,-6.2115,0;16.9188,-6.8328,0;18.1788,-5.273,0;16.5589,-5.8943,0;2.4638,3.122,0;6.6715,-10.9586,0;13.5299,-4.0949,0;18.1556,-3.5231,0;2.4652,2.122,0;5.0688,-2.7136,0;15.2581,-3.6526,0;16.1206,-4.1619,0;6.2851,-1.6408,0;15.9,-5.142,0;2.4666,1.122,0;6.3845,-7.9621,0;10.5925,-3.4369,0;6.5762,-9.9632,0;12.5541,-3.8763,0;17.187,-5.1096,0;17.3384,-8.6417,0;19.6839,-7.5348,0;15.2012,-7.1679,0;18.1424,-2.5232,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.4153,-5.0872,0;4.8268,-5.3351,0;7.6116,-4.1014,0;8.1801,-1.564,0;.527,1.2188,0;4.4295,1.2094,0;7.5598,-6.5848,0;4.9692,-6.8329,0;9.0795,-4.4314,0;9.6485,-1.8919,0;3.4721,-1.6603,0;14.6481,-5.6607,0;7.42,-7.8905,0;7.7939,-8.4138,0;5.0865,-8.6731,0;5.3543,-8.0884,0;10.3925,-4.4553,0;10.8651,-4.8915,0;11.4596,-2.2376,0;10.8461,-2.4304,0;7.8729,-9.241,0;7.608,-9.8259,0;5.537,-10.0242,0;5.166,-9.5002,0;11.676,-5.0729,0;12.2893,-4.883,0;12.7441,-2.8529,0;12.2704,-2.4194,0;18.344,-7.2296,0;18.9677,-5.9545,0;16.9284,-7.3327,0;18.6698,-5.1787,0;16.1307,-6.1525,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.1692,-10.911,0;6.1738,-11.0063,0;6.7192,-11.4563,0;13.6392,-3.607,0;13.4206,-4.5828,0;18.6556,-3.5165,0;17.6556,-3.5297,0;2.9652,2.1227,0;1.9652,2.1213,0;6.5403,-1.2108,0;17.6667,-9.0188,0;20.175,-7.4404,0;15.0388,-7.6408,0;18.572,-2.2675,0;
Duplicates	CHEMBL5187669_p0;CHEMBL5206616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187669_p0.sdf