CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191173_p0 (2533465)

Formula C₅₁H₅₆N₁₀O₃

MW 857.07

InChIKey GWZLIQBKHAXFPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 64

Number_Rings 10

Number_Bonds 129

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6.33

logP 7.1479

PSA 105.11

MR 269.145

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.14273

PM7_Total_Energy_ev -9763.27486

PM7_Electronic_Energy_ev -129609.70943

PM7_Dipole_Debye 9.38875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.529

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 789.6

PM7_COSMO_Volue_cubic_ang 1065.31

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 7.529

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -3.9275

PM7_Electronigativity_ev 3.9275

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 2.1415044078856034

OPENEYE_Name 2-[2-[4-[[3-[1-(4-methoxyphenyl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-2-yl]carbazol-9-yl]methyl]triazol-1-yl]ethoxy]ethanol

SMILES c1ccc2c(c1)c3cc(ccc3n2Cc4cn(nn4)CCOCCO)c5nc(c(n5c6ccc(cc6)OC)c7ccc(cc7)N8CCN(CC8)C)c9ccc(cc9)N1CCN(CC1)C

Canonical_SMILES OCCOCCn1nnc(c1)Cn1c2ccc(cc2c2c1cccc2)c1nc(c(n1c1ccc(cc1)OC)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C

InChI 1/C51H56N10O3/c1-55-22-26-57(27-23-55)41-13-8-37(9-14-41)49-50(38-10-15-42(16-11-38)58-28-24-56(2)25-29-58)61(43-17-19-44(63-3)20-18-43)51(52-49)39-12-21-48-46(34-39)45-6-4-5-7-47(45)60(48)36-40-35-59(54-53-40)30-32-64-33-31-62/h4-21,34-35,62H,22-33,36H2,1-3H3

InChI_3D 1S/C51H56N10O3/c1-55-22-26-57(27-23-55)41-13-8-37(9-14-41)49-50(38-10-15-42(16-11-38)58-28-24-56(2)25-29-58)61(43-17-19-44(63-3)20-18-43)51(52-49)39-12-21-48-46(34-39)45-6-4-5-7-47(45)60(48)36-40-35-59(54-53-40)30-32-64-33-31-62/h4-21,34-35,62H,22-33,36H2,1-3H3

AuxInfo 1/0/N:44,45,46,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,40,41,42,43,36,37,38,39,48,50,49,51,19,20,47,23,24,25,34,29,30,28,31,21,22,26,27,32,33,35,52,53,54,60,61,58,59,55,56,57,62,63,64/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;;d3;s19s21;s5d6;s7d8;s4d19;d9s21;s10d22;s11d12;s13d14;s15d16;s17d18;s23;s24d32;d20;s25;;;;;s36;s37;s38;s39;;;;s34;;s48;;s50;s32d35;s34;d53;s20s48s54;s26s27s47;s28s33s35;s29s36s37;s30s38s39;s40s41s44;s42s43s45;s50;s31s46;s49s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s62;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.4337,-5.1934,0;5.7066,-5.3588,0;9.5586,-2.7669,0;9.1793,-4.46,0;.6786,.7423,0;4.2719,.7349,0;8.2921,-1.3578,0;6.8002,-.4722,0;7.5295,-6.194,0;5.8024,-6.3594,0;10.5395,-2.9867,0;10.1602,-4.6797,0;8.8052,-.4935,0;7.3133,.3922,0;3.631,-1.1862,0;1.6548,3.7097,0;1.9631,-.4291,0;2.9631,-.4326,0;6.5227,-4.7808,0;8.8835,-3.5047,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.2922,-1.3428,0;6.7144,-6.7821,0;10.8452,-3.9442,0;8.3184,.3859,0;6.4274,-3.7854,0;7.1758,-3.1221,0;2.4638,3.122,0;5.7818,-2.2976,0;7.7206,-8.1902,0;5.9937,-8.3555,0;12.4962,-3.4252,0;12.117,-5.118,0;7.8164,-9.1907,0;6.0895,-9.3561,0;13.477,-3.6449,0;13.0978,-5.3377,0;7.0967,-10.774,0;14.7584,-4.8209,0;9.8288,1.2338,0;2.4652,2.122,0;1.3669,5.4695,0;.7758,6.2761,0;-.9978,8.6956,0;-.4066,7.8891,0;5.5655,-3.2756,0;3.2725,3.7128,0;2.9627,4.6653,0;1.9581,4.663,0;2.4666,1.122,0;6.7818,-2.2028,0;6.8097,-7.7775,0;11.8211,-4.1628,0;7.0013,-9.7786,0;13.7826,-4.6023,0;-1.589,9.5022,0;8.8288,1.2458,0;.1846,7.0826,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.8405,-4.9026,0;5.252,-5.1505,0;9.4086,-2.29,0;8.8401,-4.8274,0;.527,1.2188,0;4.4295,1.2094,0;8.5363,-1.7942,0;6.3002,-.4669,0;7.985,-6.4002,0;5.3944,-6.6483,0;10.877,-2.6178,0;10.3081,-5.1574,0;9.3052,-.501,0;7.0672,.8274,0;3.4721,-1.6603,0;1.1798,3.5537,0;7.8451,-7.7059,0;8.2191,-8.2292,0;5.5117,-8.4885,0;5.7795,-7.9037,0;12.0746,-3.1564,0;12.6882,-2.9635,0;12.0936,-5.6175,0;11.621,-5.1813,0;8.298,-9.0564,0;8.0332,-9.6412,0;5.9622,-9.8396,0;5.5912,-9.3156,0;13.499,-3.1454,0;13.9726,-3.5788,0;13.5178,-5.6089,0;12.9045,-5.7989,0;7.5944,-10.7263,0;6.599,-10.8217,0;7.1444,-11.2717,0;14.8677,-4.333,0;14.6491,-5.3088,0;15.2463,-4.9302,0;9.8227,.7338,0;9.8348,1.7337,0;10.3287,1.2277,0;2.9652,2.1227,0;1.9652,2.1213,0;1.7702,5.7651,0;.9637,5.1739,0;.3725,5.9805,0;1.179,6.5717,0;-1.4011,8.4001,0;-.5946,8.9912,0;-.0034,8.1847,0;-.8099,7.5935,0;-2.0861,9.4478,0;

Duplicates CHEMBL5191173_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.sdf

Formula	C₅₁H₅₆N₁₀O₃
MW	857.07
InChIKey	GWZLIQBKHAXFPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	64
Number_Rings	10
Number_Bonds	129
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6.33
logP	7.1479
PSA	105.11
MR	269.145
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.14273
PM7_Total_Energy_ev	-9763.27486
PM7_Electronic_Energy_ev	-129609.70943
PM7_Dipole_Debye	9.38875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.529
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	789.6
PM7_COSMO_Volue_cubic_ang	1065.31
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	7.529
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-3.9275
PM7_Electronigativity_ev	3.9275
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	2.1415044078856034
OPENEYE_Name	2-[2-[4-[[3-[1-(4-methoxyphenyl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-2-yl]carbazol-9-yl]methyl]triazol-1-yl]ethoxy]ethanol
SMILES	c1ccc2c(c1)c3cc(ccc3n2Cc4cn(nn4)CCOCCO)c5nc(c(n5c6ccc(cc6)OC)c7ccc(cc7)N8CCN(CC8)C)c9ccc(cc9)N1CCN(CC1)C
Canonical_SMILES	OCCOCCn1nnc(c1)Cn1c2ccc(cc2c2c1cccc2)c1nc(c(n1c1ccc(cc1)OC)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C
InChI	1/C51H56N10O3/c1-55-22-26-57(27-23-55)41-13-8-37(9-14-41)49-50(38-10-15-42(16-11-38)58-28-24-56(2)25-29-58)61(43-17-19-44(63-3)20-18-43)51(52-49)39-12-21-48-46(34-39)45-6-4-5-7-47(45)60(48)36-40-35-59(54-53-40)30-32-64-33-31-62/h4-21,34-35,62H,22-33,36H2,1-3H3
InChI_3D	1S/C51H56N10O3/c1-55-22-26-57(27-23-55)41-13-8-37(9-14-41)49-50(38-10-15-42(16-11-38)58-28-24-56(2)25-29-58)61(43-17-19-44(63-3)20-18-43)51(52-49)39-12-21-48-46(34-39)45-6-4-5-7-47(45)60(48)36-40-35-59(54-53-40)30-32-64-33-31-62/h4-21,34-35,62H,22-33,36H2,1-3H3
AuxInfo	1/0/N:44,45,46,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,40,41,42,43,36,37,38,39,48,50,49,51,19,20,47,23,24,25,34,29,30,28,31,21,22,26,27,32,33,35,52,53,54,60,61,58,59,55,56,57,62,63,64/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/rA:120nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;;d3;s19s21;s5d6;s7d8;s4d19;d9s21;s10d22;s11d12;s13d14;s15d16;s17d18;s23;s24d32;d20;s25;;;;;s36;s37;s38;s39;;;;s34;;s48;;s50;s32d35;s34;d53;s20s48s54;s26s27s47;s28s33s35;s29s36s37;s30s38s39;s40s41s44;s42s43s45;s50;s31s46;s49s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s62;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;7.4337,-5.1934,0;5.7066,-5.3588,0;9.5586,-2.7669,0;9.1793,-4.46,0;.6786,.7423,0;4.2719,.7349,0;8.2921,-1.3578,0;6.8002,-.4722,0;7.5295,-6.194,0;5.8024,-6.3594,0;10.5395,-2.9867,0;10.1602,-4.6797,0;8.8052,-.4935,0;7.3133,.3922,0;3.631,-1.1862,0;1.6548,3.7097,0;1.9631,-.4291,0;2.9631,-.4326,0;6.5227,-4.7808,0;8.8835,-3.5047,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.2922,-1.3428,0;6.7144,-6.7821,0;10.8452,-3.9442,0;8.3184,.3859,0;6.4274,-3.7854,0;7.1758,-3.1221,0;2.4638,3.122,0;5.7818,-2.2976,0;7.7206,-8.1902,0;5.9937,-8.3555,0;12.4962,-3.4252,0;12.117,-5.118,0;7.8164,-9.1907,0;6.0895,-9.3561,0;13.477,-3.6449,0;13.0978,-5.3377,0;7.0967,-10.774,0;14.7584,-4.8209,0;9.8288,1.2338,0;2.4652,2.122,0;1.3669,5.4695,0;.7758,6.2761,0;-.9978,8.6956,0;-.4066,7.8891,0;5.5655,-3.2756,0;3.2725,3.7128,0;2.9627,4.6653,0;1.9581,4.663,0;2.4666,1.122,0;6.7818,-2.2028,0;6.8097,-7.7775,0;11.8211,-4.1628,0;7.0013,-9.7786,0;13.7826,-4.6023,0;-1.589,9.5022,0;8.8288,1.2458,0;.1846,7.0826,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.8405,-4.9026,0;5.252,-5.1505,0;9.4086,-2.29,0;8.8401,-4.8274,0;.527,1.2188,0;4.4295,1.2094,0;8.5363,-1.7942,0;6.3002,-.4669,0;7.985,-6.4002,0;5.3944,-6.6483,0;10.877,-2.6178,0;10.3081,-5.1574,0;9.3052,-.501,0;7.0672,.8274,0;3.4721,-1.6603,0;1.1798,3.5537,0;7.8451,-7.7059,0;8.2191,-8.2292,0;5.5117,-8.4885,0;5.7795,-7.9037,0;12.0746,-3.1564,0;12.6882,-2.9635,0;12.0936,-5.6175,0;11.621,-5.1813,0;8.298,-9.0564,0;8.0332,-9.6412,0;5.9622,-9.8396,0;5.5912,-9.3156,0;13.499,-3.1454,0;13.9726,-3.5788,0;13.5178,-5.6089,0;12.9045,-5.7989,0;7.5944,-10.7263,0;6.599,-10.8217,0;7.1444,-11.2717,0;14.8677,-4.333,0;14.6491,-5.3088,0;15.2463,-4.9302,0;9.8227,.7338,0;9.8348,1.7337,0;10.3287,1.2277,0;2.9652,2.1227,0;1.9652,2.1213,0;1.7702,5.7651,0;.9637,5.1739,0;.3725,5.9805,0;1.179,6.5717,0;-1.4011,8.4001,0;-.5946,8.9912,0;-.0034,8.1847,0;-.8099,7.5935,0;-2.0861,9.4478,0;
Duplicates	CHEMBL5191173_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191173_p0.sdf