CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188528_m2_s0_p0 (2530514)

Formula C₃₃H₇₂N₆O₆P₂

MW 710.92

InChIKey KQYQFBCZCYMPEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 36

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 3.27

logP 8.1223

PSA 201.24

MR 198.086

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.16851

PM7_Total_Energy_ev -8268.70049

PM7_Electronic_Energy_ev -106654.05898

PM7_Dipole_Debye 5.76573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 655.7

PM7_COSMO_Volue_cubic_ang 960.02

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.933

PM7_Global_Hardness_ev 4.4665

PM7_Global_Softness_ev 0.2238889510802642

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.116625

PM7_Electrophilicity_ev 2.311931070189186

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[3-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxypropoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]propane-1,3-diamine

SMILES C(=CCCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCCC=CCC)CC

Canonical_SMILES NCCCN(CC[P@](=O)(OCCC/C=CCC)OCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCC/C=CCC)CCCN

InChI 1/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3

InChI_3D 1S/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3/b7-5-,8-6-/t46-,47+

AuxInfo 1/0/N:5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(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)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s11;s12;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s28;s29;s30;s31;s32d40s42s44;s33d41s43s45;s1;s2;s3;s4;s5;s5;s5;s6;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;/rC:;-11,6,0;-.5,-.866,0;-10.5,5.134,0;-1,1.7321,0;-13,6,0;-.5,.866,0;-12,6,0;-1.5,-.866,0;-9.5,5.134,0;-2.5,-.866,0;-8.5,5.134,0;-3.7679,-4.866,0;-7.2321,-4.866,0;-7.2321,9.134,0;-3.7679,9.134,0;-5.5,2.134,0;-2.9019,-5.366,0;-8.0981,-5.366,0;-8.0981,9.634,0;-2.9019,9.634,0;-4.634,-4.366,0;-6.366,-4.366,0;-6.366,8.634,0;-4.634,8.634,0;-5.5,-2.866,0;-5.5,7.134,0;-3.5,-.866,0;-7.5,5.134,0;-5.5,1.134,0;-5.5,3.134,0;-5.5,-1.866,0;-5.5,6.134,0;-2.0359,-5.866,0;-8.9641,-5.866,0;-8.9641,10.134,0;-2.0359,10.134,0;-5.5,-3.866,0;-5.5,8.134,0;-6.5,-.866,0;-4.5,5.134,0;-4.5,-.866,0;-6.5,5.134,0;-5.5,.134,0;-5.5,4.134,0;-5.5,-.866,0;-5.5,5.134,0;.5,0,0;-10.75,6.433,0;-.25,-1.299,0;-10.75,4.701,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-13,5.5,0;-13,6.5,0;-13.5,6,0;-.067,1.116,0;-.933,.616,0;-12,5.5,0;-12,6.5,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,5.634,0;-9.5,4.634,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,5.634,0;-8.5,4.634,0;-4.0179,-5.299,0;-3.5179,-4.433,0;-7.4821,-4.433,0;-6.9821,-5.299,0;-6.9821,9.567,0;-7.4821,8.701,0;-3.5179,8.701,0;-4.0179,9.567,0;-6,2.134,0;-5,2.134,0;-2.6519,-4.933,0;-3.1519,-5.799,0;-7.8481,-5.799,0;-8.3481,-4.933,0;-8.3481,9.201,0;-7.8481,10.067,0;-3.1519,10.067,0;-2.6519,9.201,0;-4.884,-4.799,0;-4.384,-3.933,0;-6.616,-3.933,0;-6.116,-4.799,0;-6.116,9.067,0;-6.616,8.201,0;-4.384,8.201,0;-4.884,9.067,0;-5,-2.866,0;-6,-2.866,0;-6,7.134,0;-5,7.134,0;-3.5,-1.366,0;-3.5,-.366,0;-7.5,5.634,0;-7.5,4.634,0;-5,1.134,0;-6,1.134,0;-6,3.134,0;-5,3.134,0;-6,-1.866,0;-5,-1.866,0;-5,6.134,0;-6,6.134,0;-1.6029,-5.616,0;-2.0359,-6.366,0;-8.9641,-6.366,0;-9.3971,-5.616,0;-9.3971,9.884,0;-8.9641,10.634,0;-2.0359,10.634,0;-1.6029,9.884,0;

Duplicates CHEMBL5188528_m2_s0_p0;CHEMBL5221748_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.sdf

Formula	C₃₃H₇₂N₆O₆P₂
MW	710.92
InChIKey	KQYQFBCZCYMPEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	36
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	3.27
logP	8.1223
PSA	201.24
MR	198.086
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.16851
PM7_Total_Energy_ev	-8268.70049
PM7_Electronic_Energy_ev	-106654.05898
PM7_Dipole_Debye	5.76573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	655.7
PM7_COSMO_Volue_cubic_ang	960.02
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.933
PM7_Global_Hardness_ev	4.4665
PM7_Global_Softness_ev	0.2238889510802642
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.116625
PM7_Electrophilicity_ev	2.311931070189186
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[3-[2-[bis(3-aminopropyl)amino]ethyl-[(~{Z})-hept-4-enoxy]phosphoryl]oxypropoxy-[(~{Z})-hept-4-enoxy]phosphoryl]ethyl]propane-1,3-diamine
SMILES	C(=CCCCOP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCCCC=CCC)CC
Canonical_SMILES	NCCCN(CC[P@](=O)(OCCC/C=CCC)OCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCC/C=CCC)CCCN
InChI	1/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3
InChI_3D	1S/C33H72N6O6P2/c1-3-5-7-9-11-28-42-46(40,32-26-38(22-13-18-34)23-14-19-35)44-30-17-31-45-47(41,43-29-12-10-8-6-4-2)33-27-39(24-15-20-36)25-16-21-37/h5-8H,3-4,9-37H2,1-2H3/b7-5-,8-6-/t46-,47+
AuxInfo	1/0/N:5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(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)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s5;s2s6;s3;s4;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s11;s12;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s28;s29;s30;s31;s32d40s42s44;s33d41s43s45;s1;s2;s3;s4;s5;s5;s5;s6;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;/rC:;-11,6,0;-.5,-.866,0;-10.5,5.134,0;-1,1.7321,0;-13,6,0;-.5,.866,0;-12,6,0;-1.5,-.866,0;-9.5,5.134,0;-2.5,-.866,0;-8.5,5.134,0;-3.7679,-4.866,0;-7.2321,-4.866,0;-7.2321,9.134,0;-3.7679,9.134,0;-5.5,2.134,0;-2.9019,-5.366,0;-8.0981,-5.366,0;-8.0981,9.634,0;-2.9019,9.634,0;-4.634,-4.366,0;-6.366,-4.366,0;-6.366,8.634,0;-4.634,8.634,0;-5.5,-2.866,0;-5.5,7.134,0;-3.5,-.866,0;-7.5,5.134,0;-5.5,1.134,0;-5.5,3.134,0;-5.5,-1.866,0;-5.5,6.134,0;-2.0359,-5.866,0;-8.9641,-5.866,0;-8.9641,10.134,0;-2.0359,10.134,0;-5.5,-3.866,0;-5.5,8.134,0;-6.5,-.866,0;-4.5,5.134,0;-4.5,-.866,0;-6.5,5.134,0;-5.5,.134,0;-5.5,4.134,0;-5.5,-.866,0;-5.5,5.134,0;.5,0,0;-10.75,6.433,0;-.25,-1.299,0;-10.75,4.701,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;-13,5.5,0;-13,6.5,0;-13.5,6,0;-.067,1.116,0;-.933,.616,0;-12,5.5,0;-12,6.5,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,5.634,0;-9.5,4.634,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,5.634,0;-8.5,4.634,0;-4.0179,-5.299,0;-3.5179,-4.433,0;-7.4821,-4.433,0;-6.9821,-5.299,0;-6.9821,9.567,0;-7.4821,8.701,0;-3.5179,8.701,0;-4.0179,9.567,0;-6,2.134,0;-5,2.134,0;-2.6519,-4.933,0;-3.1519,-5.799,0;-7.8481,-5.799,0;-8.3481,-4.933,0;-8.3481,9.201,0;-7.8481,10.067,0;-3.1519,10.067,0;-2.6519,9.201,0;-4.884,-4.799,0;-4.384,-3.933,0;-6.616,-3.933,0;-6.116,-4.799,0;-6.116,9.067,0;-6.616,8.201,0;-4.384,8.201,0;-4.884,9.067,0;-5,-2.866,0;-6,-2.866,0;-6,7.134,0;-5,7.134,0;-3.5,-1.366,0;-3.5,-.366,0;-7.5,5.634,0;-7.5,4.634,0;-5,1.134,0;-6,1.134,0;-6,3.134,0;-5,3.134,0;-6,-1.866,0;-5,-1.866,0;-5,6.134,0;-6,6.134,0;-1.6029,-5.616,0;-2.0359,-6.366,0;-8.9641,-6.366,0;-9.3971,-5.616,0;-9.3971,9.884,0;-8.9641,10.634,0;-2.0359,10.634,0;-1.6029,9.884,0;
Duplicates	CHEMBL5188528_m2_s0_p0;CHEMBL5221748_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188528_m2_s0_p0.sdf