CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188961_m2 (2530977)

Formula C₂₈H₁₈O₄P

MW 449.42

InChIKey NTIGRTCJTDZPRJ-JSLSXEJTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 7.8576

PSA 65.57

MR 133.989

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.9615

PM7_Total_Energy_ev -5042.6218

PM7_Electronic_Energy_ev -41786.61928

PM7_Dipole_Debye 4.1852

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.251

PM7_LUMO_Energy_ev 1.858

PM7_COSMO_Area_square_ang 435.6

PM7_COSMO_Volue_cubic_ang 501.25

PM7_Electron_Affinity_ev -1.858

PM7_Ionization_Energy_ev 5.251

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -1.6965

PM7_Electronigativity_ev 1.6965

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 0.40485472640315096

OPENEYE_Name bis(9-phenanthryl) phosphate

SMILES c1ccc2c(c1)cc(c3c2cccc3)OP(=O)([O-])Oc4cc5ccccc5c6c4cccc6

Canonical_SMILES OP(=O)(Oc1cc2ccccc2c2c1cccc2)Oc1cc2ccccc2c2c1cccc2

InChI 1/C28H19O4P/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H,29,30)/p-1/fC28H18O4P/q-1

InChI_3D 1S/C28H19O4P/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H,29,30)

AuxInfo 1/1/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/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;s3;s4;s5;s6;s7;s8;;;d9s17;d10s18;d11s19;d12s20;d13s21;d14s22;d15s23;d16s24;d17s25;d18s26;;;s27;s28;s29d30s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;6.8277,8.2251,0;.4981,-.8737,0;6.3296,9.0988,0;4.5328,-.9029,0;2.2949,9.128,0;5.0414,-.0275,0;1.7863,8.2526,0;.5098,.866,0;6.3179,7.3591,0;1.5058,-.8814,0;5.3219,9.1065,0;3.5212,-.8973,0;3.3065,9.1224,0;4.5383,.8534,0;2.2894,7.3717,0;2.0203,1.7335,0;4.8074,6.4916,0;1.5098,.8605,0;5.3179,7.3646,0;2.0078,-.0133,0;4.8199,8.2384,0;3.0202,-.024,0;3.8075,8.2491,0;3.5288,.8513,0;3.2989,7.3738,0;3.0288,1.7326,0;3.7989,6.4925,0;4.282,4.6089,0;2.5457,3.6162,0;3.9102,3.2444,0;2.9175,4.9807,0;3.4138,4.1126,0;-.5,.0035,0;7.3277,8.2217,0;.2453,-1.3051,0;6.5824,9.5302,0;4.781,-1.3369,0;2.0467,9.5621,0;5.5414,-.0294,0;1.2863,8.2545,0;.2628,1.3007,0;6.5648,6.9244,0;1.754,-1.3155,0;5.0737,9.5406,0;3.2694,-1.3293,0;3.5583,9.5544,0;4.7889,1.2861,0;2.0388,6.9391,0;1.7717,2.1673,0;5.056,6.0578,0;

Duplicates CHEMBL5188961_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.sdf

Formula	C₂₈H₁₈O₄P
MW	449.42
InChIKey	NTIGRTCJTDZPRJ-JSLSXEJTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	7.8576
PSA	65.57
MR	133.989
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.9615
PM7_Total_Energy_ev	-5042.6218
PM7_Electronic_Energy_ev	-41786.61928
PM7_Dipole_Debye	4.1852
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.251
PM7_LUMO_Energy_ev	1.858
PM7_COSMO_Area_square_ang	435.6
PM7_COSMO_Volue_cubic_ang	501.25
PM7_Electron_Affinity_ev	-1.858
PM7_Ionization_Energy_ev	5.251
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-1.6965
PM7_Electronigativity_ev	1.6965
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	0.40485472640315096
OPENEYE_Name	bis(9-phenanthryl) phosphate
SMILES	c1ccc2c(c1)cc(c3c2cccc3)OP(=O)([O-])Oc4cc5ccccc5c6c4cccc6
Canonical_SMILES	OP(=O)(Oc1cc2ccccc2c2c1cccc2)Oc1cc2ccccc2c2c1cccc2
InChI	1/C28H19O4P/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H,29,30)/p-1/fC28H18O4P/q-1
InChI_3D	1S/C28H19O4P/c29-33(30,31-27-17-19-9-1-3-11-21(19)23-13-5-7-15-25(23)27)32-28-18-20-10-2-4-12-22(20)24-14-6-8-16-26(24)28/h1-18H,(H,29,30)
AuxInfo	1/1/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/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)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOPHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;s3;s4;s5;s6;s7;s8;;;d9s17;d10s18;d11s19;d12s20;d13s21;d14s22;d15s23;d16s24;d17s25;d18s26;;;s27;s28;s29d30s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;6.8277,8.2251,0;.4981,-.8737,0;6.3296,9.0988,0;4.5328,-.9029,0;2.2949,9.128,0;5.0414,-.0275,0;1.7863,8.2526,0;.5098,.866,0;6.3179,7.3591,0;1.5058,-.8814,0;5.3219,9.1065,0;3.5212,-.8973,0;3.3065,9.1224,0;4.5383,.8534,0;2.2894,7.3717,0;2.0203,1.7335,0;4.8074,6.4916,0;1.5098,.8605,0;5.3179,7.3646,0;2.0078,-.0133,0;4.8199,8.2384,0;3.0202,-.024,0;3.8075,8.2491,0;3.5288,.8513,0;3.2989,7.3738,0;3.0288,1.7326,0;3.7989,6.4925,0;4.282,4.6089,0;2.5457,3.6162,0;3.9102,3.2444,0;2.9175,4.9807,0;3.4138,4.1126,0;-.5,.0035,0;7.3277,8.2217,0;.2453,-1.3051,0;6.5824,9.5302,0;4.781,-1.3369,0;2.0467,9.5621,0;5.5414,-.0294,0;1.2863,8.2545,0;.2628,1.3007,0;6.5648,6.9244,0;1.754,-1.3155,0;5.0737,9.5406,0;3.2694,-1.3293,0;3.5583,9.5544,0;4.7889,1.2861,0;2.0388,6.9391,0;1.7717,2.1673,0;5.056,6.0578,0;
Duplicates	CHEMBL5188961_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188961_m2.sdf