CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194937_m1_s0_p0 (2537595)

Formula C₃₈H₈₆N₆O₆P₂

MW 785.08

InChIKey GAZLMMZQHFZMKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 138

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 41

Unbranched_Chain 16

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 3

XLogP3 0

XLogP 7.39

logP 10.2326

PSA 201.24

MR 223.069

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.86006

PM7_Total_Energy_ev -9073.86654

PM7_Electronic_Energy_ev -130944.11523

PM7_Dipole_Debye 1.60408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 691.95

PM7_COSMO_Volue_cubic_ang 1126.16

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.2726161174047372

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[14-[2-[bis(3-aminopropyl)amino]ethyl-isobutoxy-phosphoryl]oxytetradecoxy-isobutoxy-phosphoryl]ethyl]propane-1,3-diamine

SMILES CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C

Canonical_SMILES NCCCN(CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCC(C)C)CCCN

InChI 1/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3

InChI_3D 1S/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/t51-,52-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52/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)(49,50)(51,52)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s15;s16;;;s29;s30;s1s2s33;s3s4s34;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d45s47s49;s36d46s48s50;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;/rC:;1,1,0;-18,7,0;-17,8,0;-8,4,0;-9,4,0;-7,4,0;-10,4,0;-6,4,0;-11,4,0;-5,4,0;-12,4,0;-4,4,0;-13,4,0;-3,4,0;-14,4,0;-1.7321,8,0;1.7321,8,0;-15.2679,0,0;-18.7321,0,0;-2.5981,8.5,0;2.5981,8.5,0;-14.4019,-.5,0;-19.5981,-.5,0;-.866,7.5,0;.866,7.5,0;-16.134,.5,0;-17.866,.5,0;0,6,0;-17,2,0;-2,4,0;-15,4,0;0,2,0;-17,6,0;0,5,0;-17,3,0;0,1,0;-17,7,0;-3.4641,9,0;3.4641,9,0;-13.5359,-1,0;-20.4641,-1,0;0,7,0;-17,1,0;1,4,0;-18,4,0;-1,4,0;-16,4,0;0,3,0;-17,5,0;0,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-18,6.5,0;-18,7.5,0;-18.5,7,0;-17.5,8,0;-16.5,8,0;-17,8.5,0;-8,4.5,0;-8,3.5,0;-9,3.5,0;-9,4.5,0;-7,4.5,0;-7,3.5,0;-10,3.5,0;-10,4.5,0;-6,4.5,0;-6,3.5,0;-11,3.5,0;-11,4.5,0;-5,4.5,0;-5,3.5,0;-12,3.5,0;-12,4.5,0;-4,4.5,0;-4,3.5,0;-13,3.5,0;-13,4.5,0;-3,4.5,0;-3,3.5,0;-14,3.5,0;-14,4.5,0;-1.4821,8.433,0;-1.9821,7.567,0;1.9821,7.567,0;1.4821,8.433,0;-15.5179,-.433,0;-15.0179,.433,0;-18.9821,.433,0;-18.4821,-.433,0;-2.8481,8.067,0;-2.3481,8.933,0;2.3481,8.933,0;2.8481,8.067,0;-14.1519,-.067,0;-14.6519,-.933,0;-19.3481,-.933,0;-19.8481,-.067,0;-.616,7.933,0;-1.116,7.067,0;1.116,7.067,0;.616,7.933,0;-16.384,.067,0;-15.884,.933,0;-18.116,.933,0;-17.616,.067,0;-.5,6,0;.5,6,0;-16.5,2,0;-17.5,2,0;-2,4.5,0;-2,3.5,0;-15,3.5,0;-15,4.5,0;-.5,2,0;.5,2,0;-16.5,6,0;-17.5,6,0;.5,5,0;-.5,5,0;-17.5,3,0;-16.5,3,0;-.5,1,0;-16.5,7,0;-3.8971,8.75,0;-3.4641,9.5,0;3.4641,9.5,0;3.8971,8.75,0;-13.1029,-.75,0;-13.5359,-1.5,0;-20.4641,-1.5,0;-20.8971,-.75,0;

Duplicates CHEMBL5194937_m1_s0_p0;CHEMBL5222344_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.sdf

Formula	C₃₈H₈₆N₆O₆P₂
MW	785.08
InChIKey	GAZLMMZQHFZMKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	138
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	41
Unbranched_Chain	16
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	3
XLogP3	0
XLogP	7.39
logP	10.2326
PSA	201.24
MR	223.069
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.86006
PM7_Total_Energy_ev	-9073.86654
PM7_Electronic_Energy_ev	-130944.11523
PM7_Dipole_Debye	1.60408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	691.95
PM7_COSMO_Volue_cubic_ang	1126.16
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.2726161174047372
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[14-[2-[bis(3-aminopropyl)amino]ethyl-isobutoxy-phosphoryl]oxytetradecoxy-isobutoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C
Canonical_SMILES	NCCCN(CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCC(C)C)CCCN
InChI	1/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3
InChI_3D	1S/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/t51-,52-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52/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)(49,50)(51,52)/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s15;s16;;;s29;s30;s1s2s33;s3s4s34;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d45s47s49;s36d46s48s50;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;/rC:;1,1,0;-18,7,0;-17,8,0;-8,4,0;-9,4,0;-7,4,0;-10,4,0;-6,4,0;-11,4,0;-5,4,0;-12,4,0;-4,4,0;-13,4,0;-3,4,0;-14,4,0;-1.7321,8,0;1.7321,8,0;-15.2679,0,0;-18.7321,0,0;-2.5981,8.5,0;2.5981,8.5,0;-14.4019,-.5,0;-19.5981,-.5,0;-.866,7.5,0;.866,7.5,0;-16.134,.5,0;-17.866,.5,0;0,6,0;-17,2,0;-2,4,0;-15,4,0;0,2,0;-17,6,0;0,5,0;-17,3,0;0,1,0;-17,7,0;-3.4641,9,0;3.4641,9,0;-13.5359,-1,0;-20.4641,-1,0;0,7,0;-17,1,0;1,4,0;-18,4,0;-1,4,0;-16,4,0;0,3,0;-17,5,0;0,4,0;-17,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-18,6.5,0;-18,7.5,0;-18.5,7,0;-17.5,8,0;-16.5,8,0;-17,8.5,0;-8,4.5,0;-8,3.5,0;-9,3.5,0;-9,4.5,0;-7,4.5,0;-7,3.5,0;-10,3.5,0;-10,4.5,0;-6,4.5,0;-6,3.5,0;-11,3.5,0;-11,4.5,0;-5,4.5,0;-5,3.5,0;-12,3.5,0;-12,4.5,0;-4,4.5,0;-4,3.5,0;-13,3.5,0;-13,4.5,0;-3,4.5,0;-3,3.5,0;-14,3.5,0;-14,4.5,0;-1.4821,8.433,0;-1.9821,7.567,0;1.9821,7.567,0;1.4821,8.433,0;-15.5179,-.433,0;-15.0179,.433,0;-18.9821,.433,0;-18.4821,-.433,0;-2.8481,8.067,0;-2.3481,8.933,0;2.3481,8.933,0;2.8481,8.067,0;-14.1519,-.067,0;-14.6519,-.933,0;-19.3481,-.933,0;-19.8481,-.067,0;-.616,7.933,0;-1.116,7.067,0;1.116,7.067,0;.616,7.933,0;-16.384,.067,0;-15.884,.933,0;-18.116,.933,0;-17.616,.067,0;-.5,6,0;.5,6,0;-16.5,2,0;-17.5,2,0;-2,4.5,0;-2,3.5,0;-15,3.5,0;-15,4.5,0;-.5,2,0;.5,2,0;-16.5,6,0;-17.5,6,0;.5,5,0;-.5,5,0;-17.5,3,0;-16.5,3,0;-.5,1,0;-16.5,7,0;-3.8971,8.75,0;-3.4641,9.5,0;3.4641,9.5,0;3.8971,8.75,0;-13.1029,-.75,0;-13.5359,-1.5,0;-20.4641,-1.5,0;-20.8971,-.75,0;
Duplicates	CHEMBL5194937_m1_s0_p0;CHEMBL5222344_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p0.sdf