CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100759_m2_s0 (801)

Formula C₂₃H₃₉NO₇P

MW 472.54

InChIKey CIIUQUGEZHKMSN-GPDRAOLXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 5.5931

PSA 120.97

MR 127.275

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.91161

PM7_Total_Energy_ev -5784.15181

PM7_Electronic_Energy_ev -54014.61163

PM7_Dipole_Debye 19.68131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.516

PM7_LUMO_Energy_ev 3.084

PM7_COSMO_Area_square_ang 459.52

PM7_COSMO_Volue_cubic_ang 619.63

PM7_Electron_Affinity_ev -3.084

PM7_Ionization_Energy_ev 5.516

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -1.216

PM7_Electronigativity_ev 1.216

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 0.17193674418604651

OPENEYE_Name 2,2-dimethylpropanoyloxymethoxy-[2-oxo-2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphinate

SMILES C(=C(C)C)CCC(=CCCC(=CCONC(=O)CP(=O)([O-])OCOC(=O)C(C)(C)C)C)C

Canonical_SMILES O=C(C[P@](=O)(OCOC(=O)C(C)(C)C)O)NOC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C23H40NO7P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-30-24-21(25)16-32(27,28)31-17-29-22(26)23(5,6)7/h10,12,14H,8-9,11,13,15-17H2,1-7H3,(H,24,25)(H,27,28)/p-1/fC23H39NO7P/h24H/q-1

InChI_3D 1S/C23H40NO7P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-30-24-21(25)16-32(27,28)31-17-29-22(26)23(5,6)7/h10,12,14H,8-9,11,13,15-17H2,1-7H3,(H,24,25)(H,27,28)/b19-12+,20-14+

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,17,1,19,2,20,3,18,21,22,4,5,6,7,8,23,24,26,27,25,28,29,30,31,32/E:(1,2)(5,6,7)(27,28)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s4;s4;s5;s6;;;;s1;s2;s3;s5s16;s6s17;s7;;s8s13s14s15;s7;;d7;d8;;s8s22;s18s24;s22;s21s25d28s31;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-1,3.4641,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-6,8.6603,0;-11.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-12.5,10.5263,0;-12.5,8.5263,0;-13.5,9.5263,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-1,1.7321,0;-2,5.1962,0;-7,8.6603,0;-10,8.6603,0;-12.5,9.5263,0;-5.5,7.7942,0;-8,9.6603,0;-5.5,9.5263,0;-11,10.3923,0;-8,7.6603,0;-11,8.6603,0;-4.5,7.7942,0;-9,8.6603,0;-8,8.6603,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-12,10.5263,0;-13,10.5263,0;-12.5,11.0263,0;-13,8.5263,0;-12,8.5263,0;-12.5,8.0263,0;-13.5,10.0263,0;-13.5,9.0263,0;-14,9.5263,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,9.1603,0;-7,8.1603,0;-10,8.1603,0;-10,9.1603,0;-5.75,7.3612,0;

Duplicates CHEMBL100759_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.sdf

Formula	C₂₃H₃₉NO₇P
MW	472.54
InChIKey	CIIUQUGEZHKMSN-GPDRAOLXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	5.5931
PSA	120.97
MR	127.275
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.91161
PM7_Total_Energy_ev	-5784.15181
PM7_Electronic_Energy_ev	-54014.61163
PM7_Dipole_Debye	19.68131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.516
PM7_LUMO_Energy_ev	3.084
PM7_COSMO_Area_square_ang	459.52
PM7_COSMO_Volue_cubic_ang	619.63
PM7_Electron_Affinity_ev	-3.084
PM7_Ionization_Energy_ev	5.516
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-1.216
PM7_Electronigativity_ev	1.216
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	0.17193674418604651
OPENEYE_Name	2,2-dimethylpropanoyloxymethoxy-[2-oxo-2-[[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]amino]ethyl]phosphinate
SMILES	C(=C(C)C)CCC(=CCCC(=CCONC(=O)CP(=O)([O-])OCOC(=O)C(C)(C)C)C)C
Canonical_SMILES	O=C(C[P@](=O)(OCOC(=O)C(C)(C)C)O)NOC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C23H40NO7P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-30-24-21(25)16-32(27,28)31-17-29-22(26)23(5,6)7/h10,12,14H,8-9,11,13,15-17H2,1-7H3,(H,24,25)(H,27,28)/p-1/fC23H39NO7P/h24H/q-1
InChI_3D	1S/C23H40NO7P/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-30-24-21(25)16-32(27,28)31-17-29-22(26)23(5,6)7/h10,12,14H,8-9,11,13,15-17H2,1-7H3,(H,24,25)(H,27,28)/b19-12+,20-14+
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,17,1,19,2,20,3,18,21,22,4,5,6,7,8,23,24,26,27,25,28,29,30,31,32/E:(1,2)(5,6,7)(27,28)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;;s4;s4;s5;s6;;;;s1;s2;s3;s5s16;s6s17;s7;;s8s13s14s15;s7;;d7;d8;;s8s22;s18s24;s22;s21s25d28s31;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-1,3.4641,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-6,8.6603,0;-11.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-12.5,10.5263,0;-12.5,8.5263,0;-13.5,9.5263,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-1,1.7321,0;-2,5.1962,0;-7,8.6603,0;-10,8.6603,0;-12.5,9.5263,0;-5.5,7.7942,0;-8,9.6603,0;-5.5,9.5263,0;-11,10.3923,0;-8,7.6603,0;-11,8.6603,0;-4.5,7.7942,0;-9,8.6603,0;-8,8.6603,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-12,10.5263,0;-13,10.5263,0;-12.5,11.0263,0;-13,8.5263,0;-12,8.5263,0;-12.5,8.0263,0;-13.5,10.0263,0;-13.5,9.0263,0;-14,9.5263,0;-.067,1.116,0;-.933,.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;-7,9.1603,0;-7,8.1603,0;-10,8.1603,0;-10,9.1603,0;-5.75,7.3612,0;
Duplicates	CHEMBL100759_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100759_m2_s0.sdf