CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101965_p0 (2114)

Formula C₄₄H₇₄N₁₆

MW 827.18

InChIKey LZGCYVGSQPRHFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 42

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 16

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -0.03

logP 4.40944

PSA 239.02

MR 234.593

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.46144

PM7_Total_Energy_ev -9377.48305

PM7_Electronic_Energy_ev -134912.735

PM7_Dipole_Debye 7.59993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.023

PM7_LUMO_Energy_ev 0.513

PM7_COSMO_Area_square_ang 828.16

PM7_COSMO_Volue_cubic_ang 1208.6

PM7_Electron_Affinity_ev -0.513

PM7_Ionization_Energy_ev 9.023

PM7_Energy_Gap_ev 9.536

PM7_Global_Hardness_ev 4.768

PM7_Global_Softness_ev 0.20973154362416108

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.192

PM7_Electrophilicity_ev 1.8985974203020135

OPENEYE_Name 3-[3-[3-[2-aminoethyl-[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl]amino]propyl-[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl-(2-cyanoethyl)amino]propanenitrile

SMILES C(#N)CCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN

Canonical_SMILES NCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N

InChI 1/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2

InChI_3D 1S/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,4,5,6,7,8,43,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18,19,20,21,22)(24,25,26,27,28,29,30,31)(32,33,34,35)(36,37,38,39)(40,41)(42,43)(45,46,47,48,49,50,51,52)(54,55,56,57)(58,59)/rA:134nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s17;s18;s19;s20;s21;s22;s21;s22;;s43;t1;t2;t3;t4;t5;t6;t7;t8;s43;s23s24s31;s25s26s32;s27s28s33;s29s30s34;s35s36s39;s37s38s40;s41s42s44;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s53;s53;/rC:;4.5,2.5981,0;10.5,-.866,0;9.134,-5.6962,0;10.5,-7.7942,0;10.5,-12.9904,0;4.5,-16.4545,0;0,-13.8564,0;1,0,0;4,1.7321,0;10,-1.7321,0;10,-5.1962,0;10,-8.6603,0;10,-12.1244,0;4,-15.5885,0;1,-13.8564,0;4,-1.7321,0;7,-3.4641,0;7,-10.3923,0;4,-12.1244,0;4,-5.1962,0;4,-8.6603,0;2,0,0;3.5,.866,0;9.5,-2.5981,0;9.5,-4.3301,0;9.5,-9.5263,0;9.5,-11.2583,0;3.5,-14.7224,0;2,-13.8564,0;3.5,-.866,0;8,-3.4641,0;8,-10.3923,0;3.5,-12.9904,0;4.5,-2.5981,0;6,-3.4641,0;6,-10.3923,0;4.5,-11.2583,0;4.5,-4.3301,0;4.5,-9.5263,0;3.5,-6.0622,0;3.5,-7.7942,0;1,-6.9282,0;2,-6.9282,0;-1,0,0;5,3.4641,0;11,0,0;8.2679,-6.1962,0;11,-6.9282,0;11,-13.8564,0;5,-17.3205,0;-1,-13.8564,0;0,-6.9282,0;3,0,0;9,-3.4641,0;9,-10.3923,0;3,-13.8564,0;5,-3.4641,0;5,-10.3923,0;3,-6.9282,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;10.433,-1.9821,0;9.567,-1.4821,0;10.433,-4.9462,0;10.25,-5.6292,0;10.433,-8.9103,0;9.567,-8.4103,0;9.567,-12.3744,0;10.433,-11.8744,0;3.567,-15.8385,0;4.433,-15.3385,0;1,-13.3564,0;1,-14.3564,0;4.433,-1.4821,0;3.567,-1.9821,0;7,-3.9641,0;7,-2.9641,0;7,-10.8923,0;7,-9.8923,0;3.567,-11.8744,0;4.433,-12.3744,0;4.433,-5.4462,0;3.567,-4.9462,0;3.567,-8.9103,0;4.433,-8.4103,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;9.933,-2.8481,0;9.067,-2.3481,0;9.067,-4.5801,0;9.933,-4.0801,0;9.933,-9.7763,0;9.067,-9.2763,0;9.067,-11.5083,0;9.933,-11.0083,0;3.067,-14.9724,0;3.933,-14.4724,0;2,-13.3564,0;2,-14.3564,0;3.067,-1.116,0;3.933,-.616,0;8,-2.9641,0;8,-3.9641,0;8,-9.8923,0;8,-10.8923,0;3.933,-13.2404,0;3.067,-12.7404,0;4.933,-2.3481,0;4.067,-2.8481,0;6,-3.9641,0;6,-2.9641,0;6,-10.8923,0;6,-9.8923,0;4.067,-11.0083,0;4.933,-11.5083,0;4.067,-4.0801,0;4.933,-4.5801,0;4.933,-9.2763,0;4.067,-9.7763,0;3.933,-6.3122,0;3.067,-5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;1,-7.4282,0;1,-6.4282,0;2,-6.4282,0;2,-7.4282,0;-.25,-7.3612,0;-.25,-6.4952,0;

Duplicates CHEMBL101965_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.sdf

Formula	C₄₄H₇₄N₁₆
MW	827.18
InChIKey	LZGCYVGSQPRHFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	42
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	16
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-0.03
logP	4.40944
PSA	239.02
MR	234.593
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.46144
PM7_Total_Energy_ev	-9377.48305
PM7_Electronic_Energy_ev	-134912.735
PM7_Dipole_Debye	7.59993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.023
PM7_LUMO_Energy_ev	0.513
PM7_COSMO_Area_square_ang	828.16
PM7_COSMO_Volue_cubic_ang	1208.6
PM7_Electron_Affinity_ev	-0.513
PM7_Ionization_Energy_ev	9.023
PM7_Energy_Gap_ev	9.536
PM7_Global_Hardness_ev	4.768
PM7_Global_Softness_ev	0.20973154362416108
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.192
PM7_Electrophilicity_ev	1.8985974203020135
OPENEYE_Name	3-[3-[3-[2-aminoethyl-[3-[bis[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl]amino]propyl-[3-[bis(2-cyanoethyl)amino]propyl]amino]propyl-(2-cyanoethyl)amino]propanenitrile
SMILES	C(#N)CCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN
Canonical_SMILES	NCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N
InChI	1/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2
InChI_3D	1S/C44H74N16/c45-15-1-24-54(25-2-16-46)32-9-36-58(37-10-33-55(26-3-17-47)27-4-18-48)40-13-42-60(44-23-53)43-14-41-59(38-11-34-56(28-5-19-49)29-6-20-50)39-12-35-57(30-7-21-51)31-8-22-52/h1-14,23-44,53H2
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,4,5,6,7,8,43,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18,19,20,21,22)(24,25,26,27,28,29,30,31)(32,33,34,35)(36,37,38,39)(40,41)(42,43)(45,46,47,48,49,50,51,52)(54,55,56,57)(58,59)/rA:134nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;;;;;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s17;s18;s19;s20;s21;s22;s21;s22;;s43;t1;t2;t3;t4;t5;t6;t7;t8;s43;s23s24s31;s25s26s32;s27s28s33;s29s30s34;s35s36s39;s37s38s40;s41s42s44;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s53;s53;/rC:;4.5,2.5981,0;10.5,-.866,0;9.134,-5.6962,0;10.5,-7.7942,0;10.5,-12.9904,0;4.5,-16.4545,0;0,-13.8564,0;1,0,0;4,1.7321,0;10,-1.7321,0;10,-5.1962,0;10,-8.6603,0;10,-12.1244,0;4,-15.5885,0;1,-13.8564,0;4,-1.7321,0;7,-3.4641,0;7,-10.3923,0;4,-12.1244,0;4,-5.1962,0;4,-8.6603,0;2,0,0;3.5,.866,0;9.5,-2.5981,0;9.5,-4.3301,0;9.5,-9.5263,0;9.5,-11.2583,0;3.5,-14.7224,0;2,-13.8564,0;3.5,-.866,0;8,-3.4641,0;8,-10.3923,0;3.5,-12.9904,0;4.5,-2.5981,0;6,-3.4641,0;6,-10.3923,0;4.5,-11.2583,0;4.5,-4.3301,0;4.5,-9.5263,0;3.5,-6.0622,0;3.5,-7.7942,0;1,-6.9282,0;2,-6.9282,0;-1,0,0;5,3.4641,0;11,0,0;8.2679,-6.1962,0;11,-6.9282,0;11,-13.8564,0;5,-17.3205,0;-1,-13.8564,0;0,-6.9282,0;3,0,0;9,-3.4641,0;9,-10.3923,0;3,-13.8564,0;5,-3.4641,0;5,-10.3923,0;3,-6.9282,0;1,.5,0;1,-.5,0;4.433,1.4821,0;3.567,1.9821,0;10.433,-1.9821,0;9.567,-1.4821,0;10.433,-4.9462,0;10.25,-5.6292,0;10.433,-8.9103,0;9.567,-8.4103,0;9.567,-12.3744,0;10.433,-11.8744,0;3.567,-15.8385,0;4.433,-15.3385,0;1,-13.3564,0;1,-14.3564,0;4.433,-1.4821,0;3.567,-1.9821,0;7,-3.9641,0;7,-2.9641,0;7,-10.8923,0;7,-9.8923,0;3.567,-11.8744,0;4.433,-12.3744,0;4.433,-5.4462,0;3.567,-4.9462,0;3.567,-8.9103,0;4.433,-8.4103,0;2,.5,0;2,-.5,0;3.933,.616,0;3.067,1.116,0;9.933,-2.8481,0;9.067,-2.3481,0;9.067,-4.5801,0;9.933,-4.0801,0;9.933,-9.7763,0;9.067,-9.2763,0;9.067,-11.5083,0;9.933,-11.0083,0;3.067,-14.9724,0;3.933,-14.4724,0;2,-13.3564,0;2,-14.3564,0;3.067,-1.116,0;3.933,-.616,0;8,-2.9641,0;8,-3.9641,0;8,-9.8923,0;8,-10.8923,0;3.933,-13.2404,0;3.067,-12.7404,0;4.933,-2.3481,0;4.067,-2.8481,0;6,-3.9641,0;6,-2.9641,0;6,-10.8923,0;6,-9.8923,0;4.067,-11.0083,0;4.933,-11.5083,0;4.067,-4.0801,0;4.933,-4.5801,0;4.933,-9.2763,0;4.067,-9.7763,0;3.933,-6.3122,0;3.067,-5.8122,0;3.067,-8.0442,0;3.933,-7.5442,0;1,-7.4282,0;1,-6.4282,0;2,-6.4282,0;2,-7.4282,0;-.25,-7.3612,0;-.25,-6.4952,0;
Duplicates	CHEMBL101965_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101965_p0.sdf