CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192009_m2_s0_p0 (2534364)

Formula C₃₄H₆₂N₆O₆P₂

MW 712.85

InChIKey WZJBAFJDVVBRLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 31

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.72

logP 6.7248

PSA 201.24

MR 195.131

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.9366

PM7_Total_Energy_ev -8255.38624

PM7_Electronic_Energy_ev -102912.88182

PM7_Dipole_Debye 5.26821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 631.94

PM7_COSMO_Volue_cubic_ang 945.53

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.5942707769276043

OPENEYE_Name ~{N}'-(2-aminoethyl)-~{N}'-[2-[6-[2-[bis(2-aminoethyl)amino]ethyl-(2-phenylethoxy)phosphoryl]oxyhexoxy-(2-phenylethoxy)phosphoryl]ethyl]ethane-1,2-diamine

SMILES c1ccc(cc1)CCOP(=O)(CCN(CCN)CCN)OCCCCCCOP(=O)(CCN(CCN)CCN)OCCc2ccccc2

Canonical_SMILES NCCN(CC[P@](=O)(OCCc1ccccc1)OCCCCCCO[P@@](=O)(CCN(CCN)CCN)OCCc1ccccc1)CCN

InChI 1/C34H62N6O6P2/c35-17-21-39(22-18-36)25-31-47(41,45-29-15-33-11-5-3-6-12-33)43-27-9-1-2-10-28-44-48(42,32-26-40(23-19-37)24-20-38)46-30-16-34-13-7-4-8-14-34/h3-8,11-14H,1-2,9-10,15-32,35-38H2

InChI_3D 1S/C34H62N6O6P2/c35-17-21-39(22-18-36)25-31-47(41,45-29-15-33-11-5-3-6-12-33)43-27-9-1-2-10-28-44-48(42,32-26-40(23-19-37)24-20-38)46-30-16-34-13-7-4-8-14-34/h3-8,11-14H,1-2,9-10,15-32,35-38H2/t47-,48+

AuxInfo 1/0/N:15,16,1,2,3,4,5,6,17,18,7,8,9,10,13,14,19,20,21,22,23,24,25,26,27,28,31,32,29,30,33,34,11,12,35,36,37,38,39,40,41,42,45,46,43,44,47,48/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;;;;;s19;s20;s21;s22;;;s13;s14;s17;s18;s27;s28;s19;s20;s21;s22;s23s24s27;s25s26s28;;;s29;s30;s31;s32;s33d41s43s45;s34d42s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;/rC:;9,12.0208,0;-.8675,.4975,0;.8675,.4975,0;9.8675,11.5233,0;8.1325,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;9.8675,10.5181,0;8.1325,10.5181,0;0,2.0104,0;9,10.0104,0;0,3.0104,0;9,9.0104,0;4,6.0104,0;5,6.0104,0;3,6.0104,0;6,6.0104,0;-4,4.2783,0;-4,7.7425,0;13,7.7425,0;13,4.2783,0;-3.5,5.1444,0;-3.5,6.8764,0;12.5,6.8764,0;12.5,5.1444,0;-2,6.0104,0;11,6.0104,0;0,4.0104,0;9,8.0104,0;2,6.0104,0;7,6.0104,0;-1,6.0104,0;10,6.0104,0;-4.5,3.4123,0;-4.5,8.6085,0;13.5,8.6085,0;13.5,3.4123,0;-3,6.0104,0;12,6.0104,0;0,7.0104,0;9,5.0104,0;0,5.0104,0;9,7.0104,0;1,6.0104,0;8,6.0104,0;0,6.0104,0;9,6.0104,0;0,-.5,0;9,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;10.3001,11.7739,0;7.6999,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.3012,10.2694,0;7.6988,10.2694,0;-.5,3.0104,0;.5,3.0104,0;9.5,9.0104,0;8.5,9.0104,0;4,5.5104,0;4,6.5104,0;5,6.5104,0;5,5.5104,0;3,5.5104,0;3,6.5104,0;6,6.5104,0;6,5.5104,0;-3.567,4.0283,0;-4.433,4.5283,0;-4.433,7.4925,0;-3.567,7.9925,0;12.567,7.9925,0;13.433,7.4925,0;13.433,4.5283,0;12.567,4.0283,0;-3.933,5.3944,0;-3.067,4.8944,0;-3.067,7.1264,0;-3.933,6.6264,0;12.933,6.6264,0;12.067,7.1264,0;12.067,4.8944,0;12.933,5.3944,0;-2,5.5104,0;-2,6.5104,0;11,6.5104,0;11,5.5104,0;-.5,4.0104,0;.5,4.0104,0;9.5,8.0104,0;8.5,8.0104,0;2,5.5104,0;2,6.5104,0;7,6.5104,0;7,5.5104,0;-1,6.5104,0;-1,5.5104,0;10,5.5104,0;10,6.5104,0;-4.25,2.9793,0;-5,3.4123,0;-5,8.6085,0;-4.25,9.0415,0;13.25,9.0415,0;14,8.6085,0;14,3.4123,0;13.25,2.9793,0;

Duplicates CHEMBL5192009_m2_s0_p0;CHEMBL5222390_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.sdf

Formula	C₃₄H₆₂N₆O₆P₂
MW	712.85
InChIKey	WZJBAFJDVVBRLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	31
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.72
logP	6.7248
PSA	201.24
MR	195.131
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.9366
PM7_Total_Energy_ev	-8255.38624
PM7_Electronic_Energy_ev	-102912.88182
PM7_Dipole_Debye	5.26821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	631.94
PM7_COSMO_Volue_cubic_ang	945.53
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.5942707769276043
OPENEYE_Name	~{N}'-(2-aminoethyl)-~{N}'-[2-[6-[2-[bis(2-aminoethyl)amino]ethyl-(2-phenylethoxy)phosphoryl]oxyhexoxy-(2-phenylethoxy)phosphoryl]ethyl]ethane-1,2-diamine
SMILES	c1ccc(cc1)CCOP(=O)(CCN(CCN)CCN)OCCCCCCOP(=O)(CCN(CCN)CCN)OCCc2ccccc2
Canonical_SMILES	NCCN(CC[P@](=O)(OCCc1ccccc1)OCCCCCCO[P@@](=O)(CCN(CCN)CCN)OCCc1ccccc1)CCN
InChI	1/C34H62N6O6P2/c35-17-21-39(22-18-36)25-31-47(41,45-29-15-33-11-5-3-6-12-33)43-27-9-1-2-10-28-44-48(42,32-26-40(23-19-37)24-20-38)46-30-16-34-13-7-4-8-14-34/h3-8,11-14H,1-2,9-10,15-32,35-38H2
InChI_3D	1S/C34H62N6O6P2/c35-17-21-39(22-18-36)25-31-47(41,45-29-15-33-11-5-3-6-12-33)43-27-9-1-2-10-28-44-48(42,32-26-40(23-19-37)24-20-38)46-30-16-34-13-7-4-8-14-34/h3-8,11-14H,1-2,9-10,15-32,35-38H2/t47-,48+
AuxInfo	1/0/N:15,16,1,2,3,4,5,6,17,18,7,8,9,10,13,14,19,20,21,22,23,24,25,26,27,28,31,32,29,30,33,34,11,12,35,36,37,38,39,40,41,42,45,46,43,44,47,48/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36,37,38)(39,40)(41,42)(43,44)(45,46)(47,48)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;;;;;s19;s20;s21;s22;;;s13;s14;s17;s18;s27;s28;s19;s20;s21;s22;s23s24s27;s25s26s28;;;s29;s30;s31;s32;s33d41s43s45;s34d42s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;/rC:;9,12.0208,0;-.8675,.4975,0;.8675,.4975,0;9.8675,11.5233,0;8.1325,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;9.8675,10.5181,0;8.1325,10.5181,0;0,2.0104,0;9,10.0104,0;0,3.0104,0;9,9.0104,0;4,6.0104,0;5,6.0104,0;3,6.0104,0;6,6.0104,0;-4,4.2783,0;-4,7.7425,0;13,7.7425,0;13,4.2783,0;-3.5,5.1444,0;-3.5,6.8764,0;12.5,6.8764,0;12.5,5.1444,0;-2,6.0104,0;11,6.0104,0;0,4.0104,0;9,8.0104,0;2,6.0104,0;7,6.0104,0;-1,6.0104,0;10,6.0104,0;-4.5,3.4123,0;-4.5,8.6085,0;13.5,8.6085,0;13.5,3.4123,0;-3,6.0104,0;12,6.0104,0;0,7.0104,0;9,5.0104,0;0,5.0104,0;9,7.0104,0;1,6.0104,0;8,6.0104,0;0,6.0104,0;9,6.0104,0;0,-.5,0;9,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;10.3001,11.7739,0;7.6999,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.3012,10.2694,0;7.6988,10.2694,0;-.5,3.0104,0;.5,3.0104,0;9.5,9.0104,0;8.5,9.0104,0;4,5.5104,0;4,6.5104,0;5,6.5104,0;5,5.5104,0;3,5.5104,0;3,6.5104,0;6,6.5104,0;6,5.5104,0;-3.567,4.0283,0;-4.433,4.5283,0;-4.433,7.4925,0;-3.567,7.9925,0;12.567,7.9925,0;13.433,7.4925,0;13.433,4.5283,0;12.567,4.0283,0;-3.933,5.3944,0;-3.067,4.8944,0;-3.067,7.1264,0;-3.933,6.6264,0;12.933,6.6264,0;12.067,7.1264,0;12.067,4.8944,0;12.933,5.3944,0;-2,5.5104,0;-2,6.5104,0;11,6.5104,0;11,5.5104,0;-.5,4.0104,0;.5,4.0104,0;9.5,8.0104,0;8.5,8.0104,0;2,5.5104,0;2,6.5104,0;7,6.5104,0;7,5.5104,0;-1,6.5104,0;-1,5.5104,0;10,5.5104,0;10,6.5104,0;-4.25,2.9793,0;-5,3.4123,0;-5,8.6085,0;-4.25,9.0415,0;13.25,9.0415,0;14,8.6085,0;14,3.4123,0;13.25,2.9793,0;
Duplicates	CHEMBL5192009_m2_s0_p0;CHEMBL5222390_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192009_m2_s0_p0.sdf