CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196733_m2_s0_p0 (2539554)

Formula C₃₆H₈₂N₆O₆P₂

MW 757.03

InChIKey WKBFPXJTMIPCNX-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 10

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 -418.60674

PM7_Total_Energy_ev -8773.61701

PM7_Electronic_Energy_ev -107929.19484

PM7_Dipole_Debye 3.19163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 821.85

PM7_COSMO_Volue_cubic_ang 1069.35

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.638

PM7_Global_Hardness_ev 4.319

PM7_Global_Softness_ev 0.23153507756425099

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -1.07975

PM7_Electrophilicity_ev 2.4688497337346607

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[8-[2-[bis(3-aminopropyl)amino]ethyl-hexoxy-phosphoryl]oxyoctoxy-hexoxy-phosphoryl]ethyl]propane-1,3-diamine

SMILES CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC

Canonical_SMILES CCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCC

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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;s5;s6;s7;s8;s9;s10;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:;-11,14,0;0,1,0;-11,13,0;0,2,0;-11,12,0;-5,7,0;-6,7,0;0,3,0;-11,11,0;-4,7,0;-7,7,0;0,4,0;-11,10,0;-3,7,0;-8,7,0;4,5.2679,0;4,8.7321,0;-15,8.7321,0;-15,5.2679,0;4.5,4.4019,0;4.5,9.5981,0;-15.5,9.5981,0;-15.5,4.4019,0;3.5,6.134,0;3.5,7.866,0;-14.5,7.866,0;-14.5,6.134,0;2,7,0;-13,7,0;0,5,0;-11,9,0;-2,7,0;-9,7,0;1,7,0;-12,7,0;5,3.5359,0;5,10.4641,0;-16,10.4641,0;-16,3.5359,0;3,7,0;-14,7,0;0,8,0;-11,6,0;0,6,0;-11,8,0;-1,7,0;-10,7,0;0,7,0;-11,7,0;.5,0,0;0,-.5,0;-.5,0,0;-10.5,14,0;-11.5,14,0;-11,14.5,0;-.5,1,0;.5,1,0;-11.5,13,0;-10.5,13,0;-.5,2,0;.5,2,0;-11.5,12,0;-10.5,12,0;-5,6.5,0;-5,7.5,0;-6,7.5,0;-6,6.5,0;.5,3,0;-.5,3,0;-11.5,11,0;-10.5,11,0;-4,6.5,0;-4,7.5,0;-7,7.5,0;-7,6.5,0;.5,4,0;-.5,4,0;-11.5,10,0;-10.5,10,0;-3,6.5,0;-3,7.5,0;-8,7.5,0;-8,6.5,0;4.433,5.5179,0;3.567,5.0179,0;3.567,8.9821,0;4.433,8.4821,0;-15.433,8.4821,0;-14.567,8.9821,0;-14.567,5.0179,0;-15.433,5.5179,0;4.067,4.1519,0;4.933,4.6519,0;4.933,9.3481,0;4.067,9.8481,0;-15.067,9.8481,0;-15.933,9.3481,0;-15.933,4.6519,0;-15.067,4.1519,0;3.933,6.384,0;3.067,5.884,0;3.067,8.116,0;3.933,7.616,0;-14.933,7.616,0;-14.067,8.116,0;-14.067,5.884,0;-14.933,6.384,0;2,6.5,0;2,7.5,0;-13,7.5,0;-13,6.5,0;.5,5,0;-.5,5,0;-11.5,9,0;-10.5,9,0;-2,6.5,0;-2,7.5,0;-9,7.5,0;-9,6.5,0;1,7.5,0;1,6.5,0;-12,6.5,0;-12,7.5,0;4.75,3.1029,0;5.5,3.5359,0;5.5,10.4641,0;4.75,10.8971,0;-15.75,10.8971,0;-16.5,10.4641,0;-16.5,3.5359,0;-15.75,3.1029,0;

Duplicates CHEMBL5196733_m2_s0_p0;CHEMBL5222198_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.sdf

Formula	C₃₆H₈₂N₆O₆P₂
MW	757.03
InChIKey	WKBFPXJTMIPCNX-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	10
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	-418.60674
PM7_Total_Energy_ev	-8773.61701
PM7_Electronic_Energy_ev	-107929.19484
PM7_Dipole_Debye	3.19163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	821.85
PM7_COSMO_Volue_cubic_ang	1069.35
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.638
PM7_Global_Hardness_ev	4.319
PM7_Global_Softness_ev	0.23153507756425099
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-1.07975
PM7_Electrophilicity_ev	2.4688497337346607
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[8-[2-[bis(3-aminopropyl)amino]ethyl-hexoxy-phosphoryl]oxyoctoxy-hexoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC
Canonical_SMILES	CCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCC
InChI	1/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3
InChI_3D	1S/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/t49-,50+
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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;s5;s6;s7;s8;s9;s10;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:;-11,14,0;0,1,0;-11,13,0;0,2,0;-11,12,0;-5,7,0;-6,7,0;0,3,0;-11,11,0;-4,7,0;-7,7,0;0,4,0;-11,10,0;-3,7,0;-8,7,0;4,5.2679,0;4,8.7321,0;-15,8.7321,0;-15,5.2679,0;4.5,4.4019,0;4.5,9.5981,0;-15.5,9.5981,0;-15.5,4.4019,0;3.5,6.134,0;3.5,7.866,0;-14.5,7.866,0;-14.5,6.134,0;2,7,0;-13,7,0;0,5,0;-11,9,0;-2,7,0;-9,7,0;1,7,0;-12,7,0;5,3.5359,0;5,10.4641,0;-16,10.4641,0;-16,3.5359,0;3,7,0;-14,7,0;0,8,0;-11,6,0;0,6,0;-11,8,0;-1,7,0;-10,7,0;0,7,0;-11,7,0;.5,0,0;0,-.5,0;-.5,0,0;-10.5,14,0;-11.5,14,0;-11,14.5,0;-.5,1,0;.5,1,0;-11.5,13,0;-10.5,13,0;-.5,2,0;.5,2,0;-11.5,12,0;-10.5,12,0;-5,6.5,0;-5,7.5,0;-6,7.5,0;-6,6.5,0;.5,3,0;-.5,3,0;-11.5,11,0;-10.5,11,0;-4,6.5,0;-4,7.5,0;-7,7.5,0;-7,6.5,0;.5,4,0;-.5,4,0;-11.5,10,0;-10.5,10,0;-3,6.5,0;-3,7.5,0;-8,7.5,0;-8,6.5,0;4.433,5.5179,0;3.567,5.0179,0;3.567,8.9821,0;4.433,8.4821,0;-15.433,8.4821,0;-14.567,8.9821,0;-14.567,5.0179,0;-15.433,5.5179,0;4.067,4.1519,0;4.933,4.6519,0;4.933,9.3481,0;4.067,9.8481,0;-15.067,9.8481,0;-15.933,9.3481,0;-15.933,4.6519,0;-15.067,4.1519,0;3.933,6.384,0;3.067,5.884,0;3.067,8.116,0;3.933,7.616,0;-14.933,7.616,0;-14.067,8.116,0;-14.067,5.884,0;-14.933,6.384,0;2,6.5,0;2,7.5,0;-13,7.5,0;-13,6.5,0;.5,5,0;-.5,5,0;-11.5,9,0;-10.5,9,0;-2,6.5,0;-2,7.5,0;-9,7.5,0;-9,6.5,0;1,7.5,0;1,6.5,0;-12,6.5,0;-12,7.5,0;4.75,3.1029,0;5.5,3.5359,0;5.5,10.4641,0;4.75,10.8971,0;-15.75,10.8971,0;-16.5,10.4641,0;-16.5,3.5359,0;-15.75,3.1029,0;
Duplicates	CHEMBL5196733_m2_s0_p0;CHEMBL5222198_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p0.sdf