CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199936_p0 (2542927)

Formula C₄₉H₅₅N₇O₃

MW 790.02

InChIKey RJRVTEHCYCNDGJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 59

Number_Rings 9

Number_Bonds 122

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.35

logP 7.8982

PSA 74.4

MR 254.623

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.25433

PM7_Total_Energy_ev -8947.04301

PM7_Electronic_Energy_ev -111897.53728

PM7_Dipole_Debye 4.88496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.514

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 785.81

PM7_COSMO_Volue_cubic_ang 993.39

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 7.514

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -3.8355

PM7_Electronigativity_ev 3.8355

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 1.9996004145711568

OPENEYE_Name 2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethanol

SMILES c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4c5ccc(cc5)OCCOCCO)c6ccc(cc6)N7CCN(CC7)C)c8ccc(cc8)N9CCN(CC9)C

Canonical_SMILES OCCOCCOc1ccc(cc1)n1c(nc(c1c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc2c(c1)c1ccccc1n2CC

InChI 1/C49H55N7O3/c1-4-55-45-8-6-5-7-43(45)44-35-38(13-22-46(44)55)49-50-47(36-9-14-39(15-10-36)53-27-23-51(2)24-28-53)48(37-11-16-40(17-12-37)54-29-25-52(3)26-30-54)56(49)41-18-20-42(21-19-41)59-34-33-58-32-31-57/h5-22,35,57H,4,23-34H2,1-3H3

InChI_3D 1S/C49H55N7O3/c1-4-55-45-8-6-5-7-43(45)44-35-38(13-22-46(44)55)49-50-47(36-9-14-39(15-10-36)53-27-23-51(2)24-28-53)48(37-11-16-40(17-12-37)54-29-25-52(3)26-30-54)56(49)41-18-20-42(21-19-41)59-34-33-58-32-31-57/h5-22,35,57H,4,23-34H2,1-3H3

AuxInfo 1/0/N:42,43,44,45,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,38,39,40,41,34,35,36,37,46,48,49,47,19,22,23,24,28,29,27,30,20,21,25,26,31,32,33,50,55,56,53,54,51,52,57,59,58/E:(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;d3;s19s20;s5d6;s7d8;s4d19;d9s20;s10d21;s11d12;s13d14;s15d16;s17d18;s22;s23d31;s24;;;;;s34;s35;s36;s37;;;;s42;;;s46;s47;s31d33;s25s26s45;s27s32s33;s28s34s35;s29s36s37;s38s39s43;s40s41s44;s46;s30s47;s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s57;/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;1.9631,-.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;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;2.4638,3.122,0;7.0967,-10.774,0;14.7584,-4.8209,0;2.4652,2.122,0;13.8285,1.1854,0;9.8288,1.2338,0;12.8285,1.1975,0;10.8287,1.2217,0;5.5655,-3.2756,0;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;14.8284,1.1733,0;8.8288,1.2458,0;11.8286,1.2096,0;-.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;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;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;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;2.9652,2.1227,0;1.9652,2.1213,0;13.8224,.6854,0;13.8345,1.6853,0;9.8348,1.7337,0;9.8227,.7338,0;12.8346,1.6974,0;12.8225,.6975,0;10.8226,.7217,0;10.8347,1.7216,0;15.0731,.7373,0;

Duplicates CHEMBL5199936_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.sdf

Formula	C₄₉H₅₅N₇O₃
MW	790.02
InChIKey	RJRVTEHCYCNDGJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	59
Number_Rings	9
Number_Bonds	122
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.35
logP	7.8982
PSA	74.4
MR	254.623
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.25433
PM7_Total_Energy_ev	-8947.04301
PM7_Electronic_Energy_ev	-111897.53728
PM7_Dipole_Debye	4.88496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.514
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	785.81
PM7_COSMO_Volue_cubic_ang	993.39
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	7.514
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-3.8355
PM7_Electronigativity_ev	3.8355
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	1.9996004145711568
OPENEYE_Name	2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethanol
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4c5ccc(cc5)OCCOCCO)c6ccc(cc6)N7CCN(CC7)C)c8ccc(cc8)N9CCN(CC9)C
Canonical_SMILES	OCCOCCOc1ccc(cc1)n1c(nc(c1c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc2c(c1)c1ccccc1n2CC
InChI	1/C49H55N7O3/c1-4-55-45-8-6-5-7-43(45)44-35-38(13-22-46(44)55)49-50-47(36-9-14-39(15-10-36)53-27-23-51(2)24-28-53)48(37-11-16-40(17-12-37)54-29-25-52(3)26-30-54)56(49)41-18-20-42(21-19-41)59-34-33-58-32-31-57/h5-22,35,57H,4,23-34H2,1-3H3
InChI_3D	1S/C49H55N7O3/c1-4-55-45-8-6-5-7-43(45)44-35-38(13-22-46(44)55)49-50-47(36-9-14-39(15-10-36)53-27-23-51(2)24-28-53)48(37-11-16-40(17-12-37)54-29-25-52(3)26-30-54)56(49)41-18-20-42(21-19-41)59-34-33-58-32-31-57/h5-22,35,57H,4,23-34H2,1-3H3
AuxInfo	1/0/N:42,43,44,45,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,38,39,40,41,34,35,36,37,46,48,49,47,19,22,23,24,28,29,27,30,20,21,25,26,31,32,33,50,55,56,53,54,51,52,57,59,58/E:(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)(27,28)(29,30)/rA:114nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;s2;d4;;;d5;s6;d7;s8;d11;s12;;d3;s19s20;s5d6;s7d8;s4d19;d9s20;s10d21;s11d12;s13d14;s15d16;s17d18;s22;s23d31;s24;;;;;s34;s35;s36;s37;;;;s42;;;s46;s47;s31d33;s25s26s45;s27s32s33;s28s34s35;s29s36s37;s38s39s43;s40s41s44;s46;s30s47;s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s57;/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;1.9631,-.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;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;2.4638,3.122,0;7.0967,-10.774,0;14.7584,-4.8209,0;2.4652,2.122,0;13.8285,1.1854,0;9.8288,1.2338,0;12.8285,1.1975,0;10.8287,1.2217,0;5.5655,-3.2756,0;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;14.8284,1.1733,0;8.8288,1.2458,0;11.8286,1.2096,0;-.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;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;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;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;2.9652,2.1227,0;1.9652,2.1213,0;13.8224,.6854,0;13.8345,1.6853,0;9.8348,1.7337,0;9.8227,.7338,0;12.8346,1.6974,0;12.8225,.6975,0;10.8226,.7217,0;10.8347,1.7216,0;15.0731,.7373,0;
Duplicates	CHEMBL5199936_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199936_p0.sdf