CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196299 (2539066)

Formula C₅₃H₅₁Cl₂N₃O₅P

MW 911.88

InChIKey ISRYWILYTWIYCF-WUJROWIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 115

Number_Heavy_Atoms 64

Number_Rings 8

Number_Bonds 122

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.52

logP 10.1423

PSA 107.37

MR 266.448

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.91185

PM7_Total_Energy_ev -9936.09934

PM7_Electronic_Energy_ev -140310.12332

PM7_Dipole_Debye 16.15826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -3.497

PM7_COSMO_Area_square_ang 714.49

PM7_COSMO_Volue_cubic_ang 1137.01

PM7_Electron_Affinity_ev 3.497

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 6.571

PM7_Global_Hardness_ev 3.2855

PM7_Global_Softness_ev 0.3043676761527926

PM7_Chemical_Potential_ev -6.7825

PM7_Electronigativity_ev 6.7825

PM7_Back_Donation_Energy_ev -0.821375

PM7_Electrophilicity_ev 7.000807525490793

OPENEYE_Name 3-[[2-[4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxymethyl]-2-oxo-pyrano[3,2-c]carbazol-7-yl]acetyl]amino]propyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCNC(=O)Cn4c5ccccc5c6c4ccc7c6oc(=O)cc7COC(=O)CCCc8ccc(cc8)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)OCc1cc(=O)oc2c1ccc1c2c2ccccc2n1CC(=O)NCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)CCCl

InChI 1/C53H50Cl2N3O5P/c54-30-33-57(34-31-55)41-26-24-39(25-27-41)14-12-23-50(60)62-38-40-36-51(61)63-53-45(40)28-29-48-52(53)46-21-10-11-22-47(46)58(48)37-49(59)56-32-13-35-64(42-15-4-1-5-16-42,43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-11,15-22,24-29,36H,12-14,23,30-35,37-38H2/p+1/fC53H51Cl2N3O5P/h56H/q+1

InChI_3D 1S/C53H52Cl2N3O5P/c54-30-33-57(34-31-55)41-26-24-39(25-27-41)14-12-23-50(60)62-38-40-36-51(61)63-53-45(40)28-29-48-52(53)46-21-10-11-22-47(46)58(48)37-49(59)56-32-13-35-64(42-15-4-1-5-16-42,43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-11,15-22,24-29,36,64H,12-14,23,30-35,37-38H2,(H,56,59)

AuxInfo 1/5/N:1,2,3,6,7,8,9,10,11,4,5,46,47,42,20,21,22,23,24,25,12,16,45,14,15,18,19,13,17,52,53,48,49,50,51,37,44,43,29,38,32,34,35,36,28,26,30,31,40,41,39,27,33,63,64,55,56,54,58,59,57,61,60,62/E:(1,2,3)(4,5,6,7,8,9)(15,16,17,18,19,20)(24,25)(26,27)(30,31)(33,34)(42,43,44)(54,55)/F:m/E:m/CRV:59-1,64+1/rA:115nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOP+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;;;;s5;d13;d14;s15;s6;d7;s8;d9;s10;d11;d12;s26;s13;s14d15;d16s26;s17d27;s18d19;s27d28;d20s21;d22s23;d24s25;;s28d37;s37;;;s29;s38;s40;s41;s42s45;;s47;;;s47;s49;s50;s30s31s44;s40s48;s32s49s50;d39;d40;d41;s33s39;s41s43;s34s35s36s51;s52;s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s55;/rC:-2.6066,-13.2972,0;-6.3724,-9.5422,0;1.1484,-9.5315,0;-6.1172,-1.5142,0;-6.1155,-2.5317,0;-3.4748,-12.801,0;-1.7398,-12.7985,0;-5.8761,-8.674,0;-5.8736,-10.409,0;.6522,-10.3997,0;.6497,-8.6647,0;-5.2387,-1.0093,0;-.8562,-2.5284,0;6.9375,-2.9778,0;6.0754,-4.4834,0;-5.24,-3.0345,0;-1.7341,-3.0343,0;7.8098,-3.4773,0;6.9477,-4.9829,0;-3.4762,-11.7958,0;-1.7412,-11.7933,0;-4.8709,-8.6726,0;-4.8684,-10.4076,0;-.353,-10.4011,0;-.3555,-8.6661,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;6.0747,-3.4834,0;-4.367,-2.5302,0;-2.6096,-2.528,0;7.8193,-4.4824,0;-1.7352,-1.0093,0;-2.6095,-11.2869,0;-4.362,-9.5394,0;-.862,-9.5344,0;;.0036,-1.0051,0;-.8777,.4983,0;-3.4844,-5.0381,0;2.6034,-1.4958,0;5.2069,-2.9865,0;.8714,-1.502,0;-3.4859,-4.0381,0;3.4713,-1.9927,0;4.3391,-2.4896,0;-2.6148,-7.5369,0;-2.6163,-6.5369,0;9.5514,-4.4762,0;8.6907,-5.9793,0;-2.6134,-8.5369,0;10.4156,-3.9731,0;8.6943,-6.9793,0;-3.4873,-3.0381,0;-2.6177,-5.5369,0;8.6871,-4.9793,0;-.8853,1.4983,0;-4.3497,-5.5393,0;2.5999,-.4958,0;-1.741,-.0093,0;1.7392,-1.9989,0;-2.612,-9.5369,0;11.2798,-3.47,0;8.6979,-7.9792,0;-2.6059,-13.7972,0;-6.8724,-9.5429,0;1.6484,-9.5308,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-3.9071,-13.0522,0;-1.3068,-13.0485,0;-6.1274,-8.2417,0;-6.1236,-10.842,0;.9034,-10.832,0;.8997,-8.2317,0;-5.2377,-.5093,0;-.4224,-2.777,0;6.935,-2.4778,0;5.6429,-4.7344,0;-5.2394,-3.5345,0;-1.7345,-3.5343,0;8.2412,-3.2244,0;6.948,-5.4829,0;-3.9104,-11.5477,0;-1.3079,-11.544,0;-4.6228,-8.2385,0;-4.6191,-10.841,0;-.6011,-10.8352,0;-.6049,-8.2327,0;.4317,.2523,0;5.4553,-2.5526,0;4.9584,-3.4204,0;1.1199,-1.0681,0;.623,-1.9359,0;-3.9859,-4.0388,0;-2.9859,-4.0374,0;3.7197,-1.5588,0;3.2228,-2.4266,0;4.0906,-2.9235,0;4.5875,-2.0557,0;-2.1148,-7.5361,0;-3.1148,-7.5376,0;-3.1163,-6.5376,0;-2.1163,-6.5361,0;9.8029,-4.9083,0;9.2998,-4.0441,0;8.1907,-5.9811,0;9.1907,-5.9775,0;-2.1134,-8.5361,0;-3.1134,-8.5376,0;10.6671,-4.4052,0;10.164,-3.541,0;8.1943,-6.981,0;9.1943,-6.9775,0;-2.185,-5.2862,0;

Duplicates CHEMBL5196299

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.sdf

Formula	C₅₃H₅₁Cl₂N₃O₅P
MW	911.88
InChIKey	ISRYWILYTWIYCF-WUJROWIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	115
Number_Heavy_Atoms	64
Number_Rings	8
Number_Bonds	122
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.52
logP	10.1423
PSA	107.37
MR	266.448
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.91185
PM7_Total_Energy_ev	-9936.09934
PM7_Electronic_Energy_ev	-140310.12332
PM7_Dipole_Debye	16.15826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-3.497
PM7_COSMO_Area_square_ang	714.49
PM7_COSMO_Volue_cubic_ang	1137.01
PM7_Electron_Affinity_ev	3.497
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	6.571
PM7_Global_Hardness_ev	3.2855
PM7_Global_Softness_ev	0.3043676761527926
PM7_Chemical_Potential_ev	-6.7825
PM7_Electronigativity_ev	6.7825
PM7_Back_Donation_Energy_ev	-0.821375
PM7_Electrophilicity_ev	7.000807525490793
OPENEYE_Name	3-[[2-[4-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxymethyl]-2-oxo-pyrano[3,2-c]carbazol-7-yl]acetyl]amino]propyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCNC(=O)Cn4c5ccccc5c6c4ccc7c6oc(=O)cc7COC(=O)CCCc8ccc(cc8)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)OCc1cc(=O)oc2c1ccc1c2c2ccccc2n1CC(=O)NCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)CCCl
InChI	1/C53H50Cl2N3O5P/c54-30-33-57(34-31-55)41-26-24-39(25-27-41)14-12-23-50(60)62-38-40-36-51(61)63-53-45(40)28-29-48-52(53)46-21-10-11-22-47(46)58(48)37-49(59)56-32-13-35-64(42-15-4-1-5-16-42,43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-11,15-22,24-29,36H,12-14,23,30-35,37-38H2/p+1/fC53H51Cl2N3O5P/h56H/q+1
InChI_3D	1S/C53H52Cl2N3O5P/c54-30-33-57(34-31-55)41-26-24-39(25-27-41)14-12-23-50(60)62-38-40-36-51(61)63-53-45(40)28-29-48-52(53)46-21-10-11-22-47(46)58(48)37-49(59)56-32-13-35-64(42-15-4-1-5-16-42,43-17-6-2-7-18-43)44-19-8-3-9-20-44/h1-11,15-22,24-29,36,64H,12-14,23,30-35,37-38H2,(H,56,59)
AuxInfo	1/5/N:1,2,3,6,7,8,9,10,11,4,5,46,47,42,20,21,22,23,24,25,12,16,45,14,15,18,19,13,17,52,53,48,49,50,51,37,44,43,29,38,32,34,35,36,28,26,30,31,40,41,39,27,33,63,64,55,56,54,58,59,57,61,60,62/E:(1,2,3)(4,5,6,7,8,9)(15,16,17,18,19,20)(24,25)(26,27)(30,31)(33,34)(42,43,44)(54,55)/F:m/E:m/CRV:59-1,64+1/rA:115nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOP+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;;;;s5;d13;d14;s15;s6;d7;s8;d9;s10;d11;d12;s26;s13;s14d15;d16s26;s17d27;s18d19;s27d28;d20s21;d22s23;d24s25;;s28d37;s37;;;s29;s38;s40;s41;s42s45;;s47;;;s47;s49;s50;s30s31s44;s40s48;s32s49s50;d39;d40;d41;s33s39;s41s43;s34s35s36s51;s52;s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s55;/rC:-2.6066,-13.2972,0;-6.3724,-9.5422,0;1.1484,-9.5315,0;-6.1172,-1.5142,0;-6.1155,-2.5317,0;-3.4748,-12.801,0;-1.7398,-12.7985,0;-5.8761,-8.674,0;-5.8736,-10.409,0;.6522,-10.3997,0;.6497,-8.6647,0;-5.2387,-1.0093,0;-.8562,-2.5284,0;6.9375,-2.9778,0;6.0754,-4.4834,0;-5.24,-3.0345,0;-1.7341,-3.0343,0;7.8098,-3.4773,0;6.9477,-4.9829,0;-3.4762,-11.7958,0;-1.7412,-11.7933,0;-4.8709,-8.6726,0;-4.8684,-10.4076,0;-.353,-10.4011,0;-.3555,-8.6661,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;6.0747,-3.4834,0;-4.367,-2.5302,0;-2.6096,-2.528,0;7.8193,-4.4824,0;-1.7352,-1.0093,0;-2.6095,-11.2869,0;-4.362,-9.5394,0;-.862,-9.5344,0;;.0036,-1.0051,0;-.8777,.4983,0;-3.4844,-5.0381,0;2.6034,-1.4958,0;5.2069,-2.9865,0;.8714,-1.502,0;-3.4859,-4.0381,0;3.4713,-1.9927,0;4.3391,-2.4896,0;-2.6148,-7.5369,0;-2.6163,-6.5369,0;9.5514,-4.4762,0;8.6907,-5.9793,0;-2.6134,-8.5369,0;10.4156,-3.9731,0;8.6943,-6.9793,0;-3.4873,-3.0381,0;-2.6177,-5.5369,0;8.6871,-4.9793,0;-.8853,1.4983,0;-4.3497,-5.5393,0;2.5999,-.4958,0;-1.741,-.0093,0;1.7392,-1.9989,0;-2.612,-9.5369,0;11.2798,-3.47,0;8.6979,-7.9792,0;-2.6059,-13.7972,0;-6.8724,-9.5429,0;1.6484,-9.5308,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-3.9071,-13.0522,0;-1.3068,-13.0485,0;-6.1274,-8.2417,0;-6.1236,-10.842,0;.9034,-10.832,0;.8997,-8.2317,0;-5.2377,-.5093,0;-.4224,-2.777,0;6.935,-2.4778,0;5.6429,-4.7344,0;-5.2394,-3.5345,0;-1.7345,-3.5343,0;8.2412,-3.2244,0;6.948,-5.4829,0;-3.9104,-11.5477,0;-1.3079,-11.544,0;-4.6228,-8.2385,0;-4.6191,-10.841,0;-.6011,-10.8352,0;-.6049,-8.2327,0;.4317,.2523,0;5.4553,-2.5526,0;4.9584,-3.4204,0;1.1199,-1.0681,0;.623,-1.9359,0;-3.9859,-4.0388,0;-2.9859,-4.0374,0;3.7197,-1.5588,0;3.2228,-2.4266,0;4.0906,-2.9235,0;4.5875,-2.0557,0;-2.1148,-7.5361,0;-3.1148,-7.5376,0;-3.1163,-6.5376,0;-2.1163,-6.5361,0;9.8029,-4.9083,0;9.2998,-4.0441,0;8.1907,-5.9811,0;9.1907,-5.9775,0;-2.1134,-8.5361,0;-3.1134,-8.5376,0;10.6671,-4.4052,0;10.164,-3.541,0;8.1943,-6.981,0;9.1943,-6.9775,0;-2.185,-5.2862,0;
Duplicates	CHEMBL5196299
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196299.sdf