CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195294_p0 (2537990)

Formula C₅₁H₅₇N₇O₄

MW 832.06

InChIKey PCHOHPHUHPQZKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 62

Number_Rings 9

Number_Bonds 127

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.05

logP 8.469

PSA 80.47

MR 264.36

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.73183

PM7_Total_Energy_ev -9515.33584

PM7_Electronic_Energy_ev -122853.8926

PM7_Dipole_Debye 5.42486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.524

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 804.19

PM7_COSMO_Volue_cubic_ang 1045.52

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 7.524

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -3.8615

PM7_Electronigativity_ev 3.8615

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 2.035656279863481

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

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

Canonical_SMILES CCn1c2ccc(cc2c2c1cccc2)c1nc(c(n1c1ccc(cc1)OCCOCCOC(=O)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C

InChI 1/C51H57N7O4/c1-5-57-47-9-7-6-8-45(47)46-36-40(14-23-48(46)57)51-52-49(38-10-15-41(16-11-38)55-28-24-53(3)25-29-55)50(39-12-17-42(18-13-39)56-30-26-54(4)27-31-56)58(51)43-19-21-44(22-20-43)62-35-33-60-32-34-61-37(2)59/h6-23,36H,5,24-35H2,1-4H3

InChI_3D 1S/C51H57N7O4/c1-5-57-47-9-7-6-8-45(47)46-36-40(14-23-48(46)57)51-52-49(38-10-15-41(16-11-38)55-28-24-53(3)25-29-55)50(39-12-17-42(18-13-39)56-30-26-54(4)27-31-56)58(51)43-19-21-44(22-20-43)62-35-33-60-32-34-61-37(2)59/h6-23,36H,5,24-35H2,1-4H3

AuxInfo 1/0/N:44,43,45,46,47,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,39,40,41,42,35,36,37,38,51,50,49,48,19,34,22,23,24,28,29,27,30,20,21,25,26,31,32,33,52,57,58,55,56,53,54,59,62,61,60/E:(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;;s35;s36;s37;s38;s34;;;;s44;;;s48;s49;s31d33;s25s26s47;s27s32s33;s28s35s36;s29s37s38;s39s40s45;s41s42s46;d34;s30s48;s34s49;s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;6.937,-4.6314,0;5.2099,-4.7968,0;9.0619,-2.205,0;8.6826,-3.898,0;.6786,.7423,0;4.2719,.7349,0;8.1783,-.1509,0;6.6863,.7347,0;7.0328,-5.632,0;5.3057,-5.7974,0;10.0428,-2.4247,0;9.6635,-4.1178,0;8.6914,.7135,0;7.1994,1.5991,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.026,-4.2189,0;8.3868,-2.9427,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.1784,-.1359,0;6.2177,-6.2201,0;10.3486,-3.3822,0;8.2046,1.5928,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;15.204,1.5082,0;7.2239,-7.6282,0;5.497,-7.7936,0;11.9996,-2.8632,0;11.6203,-4.556,0;7.3197,-8.6287,0;5.5928,-8.7941,0;12.9804,-3.0829,0;12.6011,-4.7758,0;16.204,1.4961,0;2.4638,3.122,0;6.6,-10.212,0;14.2618,-4.2589,0;2.4652,2.122,0;9.7149,2.4407,0;13.7146,2.3923,0;10.7148,2.4286,0;12.7147,2.4044,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.313,-7.2155,0;11.3244,-3.6008,0;6.5047,-9.2166,0;13.286,-4.0403,0;14.6936,.6483,0;8.715,2.4528,0;14.7145,2.3802,0;11.7148,2.4165,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.3438,-4.3407,0;4.7553,-4.5886,0;8.9119,-1.728,0;8.3435,-4.2654,0;.527,1.2188,0;4.4295,1.2094,0;8.4224,-.5873,0;6.1864,.74,0;7.4883,-5.8382,0;4.8977,-6.0864,0;10.3803,-2.0558,0;9.8114,-4.5954,0;9.1913,.7059,0;6.9534,2.0343,0;3.4721,-1.6603,0;7.3485,-7.1439,0;7.7224,-7.6672,0;5.015,-7.9265,0;5.2828,-7.3418,0;11.578,-2.5944,0;12.1915,-2.4015,0;11.5969,-5.0555,0;11.1243,-4.6193,0;7.8014,-8.4944,0;7.5365,-9.0793,0;5.4655,-9.2776,0;5.0945,-8.7537,0;13.0023,-2.5834,0;13.476,-3.0169,0;13.0212,-5.047,0;12.4078,-5.2369,0;16.1979,.9961,0;16.21,1.9961,0;16.7039,1.49,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.0977,-10.1644,0;6.1023,-10.2597,0;6.6477,-10.7098,0;14.3711,-3.771,0;14.1525,-4.7468,0;14.7497,-4.3682,0;2.9652,2.1227,0;1.9652,2.1213,0;9.721,2.9406,0;9.7089,1.9407,0;13.7086,1.8923,0;13.7207,2.8922,0;10.7088,1.9286,0;10.7209,2.9285,0;12.7207,2.9043,0;12.7086,1.9044,0;

Duplicates CHEMBL5195294_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.sdf

Formula	C₅₁H₅₇N₇O₄
MW	832.06
InChIKey	PCHOHPHUHPQZKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	62
Number_Rings	9
Number_Bonds	127
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.05
logP	8.469
PSA	80.47
MR	264.36
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.73183
PM7_Total_Energy_ev	-9515.33584
PM7_Electronic_Energy_ev	-122853.8926
PM7_Dipole_Debye	5.42486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.524
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	804.19
PM7_COSMO_Volue_cubic_ang	1045.52
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	7.524
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-3.8615
PM7_Electronigativity_ev	3.8615
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	2.035656279863481
OPENEYE_Name	2-[2-[4-[2-(9-ethylcarbazol-3-yl)-4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]imidazol-1-yl]phenoxy]ethoxy]ethyl acetate
SMILES	c1ccc2c(c1)c3cc(ccc3n2CC)c4nc(c(n4c5ccc(cc5)OCCOCCOC(=O)C)c6ccc(cc6)N7CCN(CC7)C)c8ccc(cc8)N9CCN(CC9)C
Canonical_SMILES	CCn1c2ccc(cc2c2c1cccc2)c1nc(c(n1c1ccc(cc1)OCCOCCOC(=O)C)c1ccc(cc1)N1CCN(CC1)C)c1ccc(cc1)N1CCN(CC1)C
InChI	1/C51H57N7O4/c1-5-57-47-9-7-6-8-45(47)46-36-40(14-23-48(46)57)51-52-49(38-10-15-41(16-11-38)55-28-24-53(3)25-29-55)50(39-12-17-42(18-13-39)56-30-26-54(4)27-31-56)58(51)43-19-21-44(22-20-43)62-35-33-60-32-34-61-37(2)59/h6-23,36H,5,24-35H2,1-4H3
InChI_3D	1S/C51H57N7O4/c1-5-57-47-9-7-6-8-45(47)46-36-40(14-23-48(46)57)51-52-49(38-10-15-41(16-11-38)55-28-24-53(3)25-29-55)50(39-12-17-42(18-13-39)56-30-26-54(4)27-31-56)58(51)43-19-21-44(22-20-43)62-35-33-60-32-34-61-37(2)59/h6-23,36H,5,24-35H2,1-4H3
AuxInfo	1/0/N:44,43,45,46,47,1,2,3,9,5,6,7,8,4,13,14,15,16,11,12,17,18,10,39,40,41,42,35,36,37,38,51,50,49,48,19,34,22,23,24,28,29,27,30,20,21,25,26,31,32,33,52,57,58,55,56,53,54,59,62,61,60/E:(10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29)(30,31)/rA:119nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;;;s35;s36;s37;s38;s34;;;;s44;;;s48;s49;s31d33;s25s26s47;s27s32s33;s28s35s36;s29s37s38;s39s40s45;s41s42s46;d34;s30s48;s34s49;s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;6.937,-4.6314,0;5.2099,-4.7968,0;9.0619,-2.205,0;8.6826,-3.898,0;.6786,.7423,0;4.2719,.7349,0;8.1783,-.1509,0;6.6863,.7347,0;7.0328,-5.632,0;5.3057,-5.7974,0;10.0428,-2.4247,0;9.6635,-4.1178,0;8.6914,.7135,0;7.1994,1.5991,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;6.026,-4.2189,0;8.3868,-2.9427,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;7.1784,-.1359,0;6.2177,-6.2201,0;10.3486,-3.3822,0;8.2046,1.5928,0;5.9307,-3.2234,0;6.6791,-2.5602,0;5.2851,-1.7356,0;15.204,1.5082,0;7.2239,-7.6282,0;5.497,-7.7936,0;11.9996,-2.8632,0;11.6203,-4.556,0;7.3197,-8.6287,0;5.5928,-8.7941,0;12.9804,-3.0829,0;12.6011,-4.7758,0;16.204,1.4961,0;2.4638,3.122,0;6.6,-10.212,0;14.2618,-4.2589,0;2.4652,2.122,0;9.7149,2.4407,0;13.7146,2.3923,0;10.7148,2.4286,0;12.7147,2.4044,0;5.0688,-2.7136,0;2.4666,1.122,0;6.2851,-1.6408,0;6.313,-7.2155,0;11.3244,-3.6008,0;6.5047,-9.2166,0;13.286,-4.0403,0;14.6936,.6483,0;8.715,2.4528,0;14.7145,2.3802,0;11.7148,2.4165,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;7.3438,-4.3407,0;4.7553,-4.5886,0;8.9119,-1.728,0;8.3435,-4.2654,0;.527,1.2188,0;4.4295,1.2094,0;8.4224,-.5873,0;6.1864,.74,0;7.4883,-5.8382,0;4.8977,-6.0864,0;10.3803,-2.0558,0;9.8114,-4.5954,0;9.1913,.7059,0;6.9534,2.0343,0;3.4721,-1.6603,0;7.3485,-7.1439,0;7.7224,-7.6672,0;5.015,-7.9265,0;5.2828,-7.3418,0;11.578,-2.5944,0;12.1915,-2.4015,0;11.5969,-5.0555,0;11.1243,-4.6193,0;7.8014,-8.4944,0;7.5365,-9.0793,0;5.4655,-9.2776,0;5.0945,-8.7537,0;13.0023,-2.5834,0;13.476,-3.0169,0;13.0212,-5.047,0;12.4078,-5.2369,0;16.1979,.9961,0;16.21,1.9961,0;16.7039,1.49,0;1.9638,3.1213,0;2.9638,3.1227,0;2.4632,3.622,0;7.0977,-10.1644,0;6.1023,-10.2597,0;6.6477,-10.7098,0;14.3711,-3.771,0;14.1525,-4.7468,0;14.7497,-4.3682,0;2.9652,2.1227,0;1.9652,2.1213,0;9.721,2.9406,0;9.7089,1.9407,0;13.7086,1.8923,0;13.7207,2.8922,0;10.7088,1.9286,0;10.7209,2.9285,0;12.7207,2.9043,0;12.7086,1.9044,0;
Duplicates	CHEMBL5195294_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195294_p0.sdf