CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188160_m2_s0_p0 (2530108)

Formula C₃₆H₈₂N₆O₆P₂

MW 757.03

InChIKey KVZFPKYGYMCUHW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 41

Unbranched_Chain 12

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 6.88

logP 9.7406

PSA 201.24

MR 213.455

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.19885

PM7_Total_Energy_ev -8773.60958

PM7_Electronic_Energy_ev -114057.07704

PM7_Dipole_Debye 5.32396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 747.33

PM7_COSMO_Volue_cubic_ang 1068.87

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.6084512309495897

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[10-[2-[bis(3-aminopropyl)amino]ethyl-pentoxy-phosphoryl]oxydecoxy-pentoxy-phosphoryl]ethyl]propane-1,3-diamine

SMILES CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC

Canonical_SMILES CCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCCCC

InChI 1/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3

InChI_3D 1S/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/t49-,50-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s13;s14;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;s1;s1;s1;s2;s2;s2;s3;s3;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;s37;s38;s38;s39;s39;s40;s40;/rC:;-13,12,0;0,1,0;-13,11,0;0,2,0;-13,10,0;-6,6,0;-7,6,0;-5,6,0;-8,6,0;-4,6,0;-9,6,0;0,3,0;-13,9,0;-3,6,0;-10,6,0;4,4.268,0;4,7.7321,0;-17,7.732,0;-17,4.2679,0;4.5,3.4019,0;4.5,8.5981,0;-17.5,8.5981,0;-17.5,3.4019,0;3.5,5.134,0;3.5,6.866,0;-16.5,6.866,0;-16.5,5.134,0;2,6,0;-15,6,0;0,4,0;-13,8,0;-2,6,0;-11,6,0;1,6,0;-14,6,0;5,2.5359,0;5,9.4641,0;-18,9.4641,0;-18,2.5359,0;3,6,0;-16,6,0;0,7,0;-13,5,0;0,5,0;-13,7,0;-1,6,0;-12,6,0;0,6,0;-13,6,0;.5,0,0;0,-.5,0;-.5,0,0;-12.5,12,0;-13.5,12,0;-13,12.5,0;-.5,1,0;.5,1,0;-13.5,11,0;-12.5,11,0;.5,2,0;-.5,2,0;-13.5,10,0;-12.5,10,0;-6,5.5,0;-6,6.5,0;-7,6.5,0;-7,5.5,0;-5,5.5,0;-5,6.5,0;-8,6.5,0;-8,5.5,0;-4,5.5,0;-4,6.5,0;-9,6.5,0;-9,5.5,0;.5,3,0;-.5,3,0;-13.5,9,0;-12.5,9,0;-3,5.5,0;-3,6.5,0;-10,6.5,0;-10,5.5,0;4.433,4.518,0;3.567,4.018,0;3.567,7.9821,0;4.433,7.4821,0;-17.433,7.482,0;-16.567,7.982,0;-16.567,4.0179,0;-17.433,4.5179,0;4.067,3.1519,0;4.933,3.6519,0;4.933,8.3481,0;4.067,8.8481,0;-17.067,8.8481,0;-17.933,8.3481,0;-17.933,3.6519,0;-17.067,3.1519,0;3.933,5.384,0;3.067,4.884,0;3.067,7.116,0;3.933,6.616,0;-16.933,6.616,0;-16.067,7.116,0;-16.067,4.884,0;-16.933,5.384,0;2,5.5,0;2,6.5,0;-15,6.5,0;-15,5.5,0;.5,4,0;-.5,4,0;-13.5,8,0;-12.5,8,0;-2,5.5,0;-2,6.5,0;-11,6.5,0;-11,5.5,0;1,6.5,0;1,5.5,0;-14,5.5,0;-14,6.5,0;4.75,2.1029,0;5.5,2.5359,0;5.5,9.4641,0;4.75,9.8971,0;-17.75,9.8971,0;-18.5,9.4641,0;-18.5,2.5359,0;-17.75,2.1029,0;

Duplicates CHEMBL5188160_m2_s0_p0;CHEMBL5221807_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.sdf

Formula	C₃₆H₈₂N₆O₆P₂
MW	757.03
InChIKey	KVZFPKYGYMCUHW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	41
Unbranched_Chain	12
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	6.88
logP	9.7406
PSA	201.24
MR	213.455
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.19885
PM7_Total_Energy_ev	-8773.60958
PM7_Electronic_Energy_ev	-114057.07704
PM7_Dipole_Debye	5.32396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	747.33
PM7_COSMO_Volue_cubic_ang	1068.87
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.6084512309495897
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[10-[2-[bis(3-aminopropyl)amino]ethyl-pentoxy-phosphoryl]oxydecoxy-pentoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCC
Canonical_SMILES	CCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCCCC
InChI	1/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3
InChI_3D	1S/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/t49-,50-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s13;s14;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;s1;s1;s1;s2;s2;s2;s3;s3;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;s37;s38;s38;s39;s39;s40;s40;/rC:;-13,12,0;0,1,0;-13,11,0;0,2,0;-13,10,0;-6,6,0;-7,6,0;-5,6,0;-8,6,0;-4,6,0;-9,6,0;0,3,0;-13,9,0;-3,6,0;-10,6,0;4,4.268,0;4,7.7321,0;-17,7.732,0;-17,4.2679,0;4.5,3.4019,0;4.5,8.5981,0;-17.5,8.5981,0;-17.5,3.4019,0;3.5,5.134,0;3.5,6.866,0;-16.5,6.866,0;-16.5,5.134,0;2,6,0;-15,6,0;0,4,0;-13,8,0;-2,6,0;-11,6,0;1,6,0;-14,6,0;5,2.5359,0;5,9.4641,0;-18,9.4641,0;-18,2.5359,0;3,6,0;-16,6,0;0,7,0;-13,5,0;0,5,0;-13,7,0;-1,6,0;-12,6,0;0,6,0;-13,6,0;.5,0,0;0,-.5,0;-.5,0,0;-12.5,12,0;-13.5,12,0;-13,12.5,0;-.5,1,0;.5,1,0;-13.5,11,0;-12.5,11,0;.5,2,0;-.5,2,0;-13.5,10,0;-12.5,10,0;-6,5.5,0;-6,6.5,0;-7,6.5,0;-7,5.5,0;-5,5.5,0;-5,6.5,0;-8,6.5,0;-8,5.5,0;-4,5.5,0;-4,6.5,0;-9,6.5,0;-9,5.5,0;.5,3,0;-.5,3,0;-13.5,9,0;-12.5,9,0;-3,5.5,0;-3,6.5,0;-10,6.5,0;-10,5.5,0;4.433,4.518,0;3.567,4.018,0;3.567,7.9821,0;4.433,7.4821,0;-17.433,7.482,0;-16.567,7.982,0;-16.567,4.0179,0;-17.433,4.5179,0;4.067,3.1519,0;4.933,3.6519,0;4.933,8.3481,0;4.067,8.8481,0;-17.067,8.8481,0;-17.933,8.3481,0;-17.933,3.6519,0;-17.067,3.1519,0;3.933,5.384,0;3.067,4.884,0;3.067,7.116,0;3.933,6.616,0;-16.933,6.616,0;-16.067,7.116,0;-16.067,4.884,0;-16.933,5.384,0;2,5.5,0;2,6.5,0;-15,6.5,0;-15,5.5,0;.5,4,0;-.5,4,0;-13.5,8,0;-12.5,8,0;-2,5.5,0;-2,6.5,0;-11,6.5,0;-11,5.5,0;1,6.5,0;1,5.5,0;-14,5.5,0;-14,6.5,0;4.75,2.1029,0;5.5,2.5359,0;5.5,9.4641,0;4.75,9.8971,0;-17.75,9.8971,0;-18.5,9.4641,0;-18.5,2.5359,0;-17.75,2.1029,0;
Duplicates	CHEMBL5188160_m2_s0_p0;CHEMBL5221807_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p0.sdf