CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107422 (7919)

Formula C₁₅H₁₅O₃P

MW 274.26

InChIKey HMZQXHYFGKLFNM-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.0523

PSA 67.34

MR 74.7001

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.80919

PM7_Total_Energy_ev -3108.45749

PM7_Electronic_Energy_ev -20961.76747

PM7_Dipole_Debye 1.2576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.02

PM7_COSMO_Area_square_ang 270.98

PM7_COSMO_Volue_cubic_ang 312.25

PM7_Electron_Affinity_ev 0.02

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 2.282044208664898

OPENEYE_Name 2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylphosphonic acid

SMILES c1ccc2c(c1)CCc3ccccc3C2P(=O)(O)O

Canonical_SMILES OP(=O)(C1c2ccccc2CCc2c1cccc2)O

InChI 1/C15H15O3P/c16-19(17,18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,16,17,18)/f/h16-17H

InChI_3D 1S/C15H15O3P/c16-19(17,18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18)/F:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:34nCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;s11s12;;;;s15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s18;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;4.72,-1.7539,0;3.1605,-3.0061,0;4.5664,-3.1597,0;3.9403,-2.38,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;3.2367,-3.5002,0;4.3852,-3.6258,0;

Duplicates CHEMBL107422

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.sdf

Formula	C₁₅H₁₅O₃P
MW	274.26
InChIKey	HMZQXHYFGKLFNM-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.0523
PSA	67.34
MR	74.7001
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.80919
PM7_Total_Energy_ev	-3108.45749
PM7_Electronic_Energy_ev	-20961.76747
PM7_Dipole_Debye	1.2576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.02
PM7_COSMO_Area_square_ang	270.98
PM7_COSMO_Volue_cubic_ang	312.25
PM7_Electron_Affinity_ev	0.02
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	2.282044208664898
OPENEYE_Name	2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenylphosphonic acid
SMILES	c1ccc2c(c1)CCc3ccccc3C2P(=O)(O)O
Canonical_SMILES	OP(=O)(C1c2ccccc2CCc2c1cccc2)O
InChI	1/C15H15O3P/c16-19(17,18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,16,17,18)/f/h16-17H
InChI_3D	1S/C15H15O3P/c16-19(17,18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18)/F:1,2,3,4,5,6,7,8,13,14,9,10,11,12,15,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:34nCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;s11s12;;;;s15d16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s18;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;2.8446,-1.0154,0;4.72,-1.7539,0;3.1605,-3.0061,0;4.5664,-3.1597,0;3.9403,-2.38,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;2.535,-1.408,0;3.2367,-3.5002,0;4.3852,-3.6258,0;
Duplicates	CHEMBL107422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107422.sdf