CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02360 (2623)

Formula C₂₂H₁₇O₄P

MW 376.35

InChIKey OFHMUASCSJJNNA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 5.0947

PSA 84.41

MR 107.123

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.196

PM7_Total_Energy_ev -4289.77696

PM7_Electronic_Energy_ev -33524.87965

PM7_Dipole_Debye 4.27039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 358.39

PM7_COSMO_Volue_cubic_ang 429.01

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.291349044078598

OPENEYE_Name [(1~{R})-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid

SMILES c1ccc2cc(ccc2c1)C(=O)C(c3cccc4c3cccc4)P(=O)(O)O

Canonical_SMILES O=C([C@H](P(=O)(O)O)c1cccc2c1cccc2)c1ccc2c(c1)cccc2

InChI 1/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,10,9,13,11,12,14,16,15,17,19,18,20,21,22,23,24,25,26,27/E:(24,25,26)/F:1,3,2,4,5,7,6,8,10,9,13,11,12,14,16,15,17,19,18,20,21,22,23,25,26,24,27/E:(24,25)/rA:44cCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;s3;s4;d5;;d11;s5;;d6s10;d7s11;d8s14s16;d9s15;s12d14;d13s18;s19;s20s21;d21;;;;s22d24s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s25;s26;/rC:;1.733,5.7629,0;0,1.0057,0;1.736,4.7572,0;5.2078,5.7709,0;2.5994,6.2632,0;.8679,-.4978,0;.8679,1.5135,0;2.6054,4.2519,0;4.3353,6.2694,0;2.6038,-.4989,0;3.4748,.0022,0;5.2095,4.7652,0;2.6012,1.5124,0;3.4701,5.768,0;1.7371,0,0;1.7358,1.0057,0;3.4718,4.7623,0;3.4735,1.0079,0;4.3386,4.2581,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;5.3389,3.5084,0;5.3394,1.5084,0;6.3391,2.5087,0;5.3391,2.5084,0;-.4327,-.2506,0;1.2996,6.0122,0;-.4337,1.2544,0;1.303,4.5072,0;5.64,6.0222,0;2.5978,6.7632,0;.8677,-.9978,0;.8679,2.0135,0;2.6068,3.7519,0;4.3338,6.7694,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6431,4.5164,0;2.5999,2.0124,0;3.8391,2.508,0;5.7725,1.2585,0;6.589,2.9418,0;

Duplicates DB02360

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.sdf

Formula	C₂₂H₁₇O₄P
MW	376.35
InChIKey	OFHMUASCSJJNNA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	5.0947
PSA	84.41
MR	107.123
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.196
PM7_Total_Energy_ev	-4289.77696
PM7_Electronic_Energy_ev	-33524.87965
PM7_Dipole_Debye	4.27039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	358.39
PM7_COSMO_Volue_cubic_ang	429.01
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.291349044078598
OPENEYE_Name	[(1~{R})-1-(1-naphthyl)-2-(2-naphthyl)-2-oxo-ethyl]phosphonic acid
SMILES	c1ccc2cc(ccc2c1)C(=O)C(c3cccc4c3cccc4)P(=O)(O)O
Canonical_SMILES	O=C([C@H](P(=O)(O)O)c1cccc2c1cccc2)c1ccc2c(c1)cccc2
InChI	1/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,10,9,13,11,12,14,16,15,17,19,18,20,21,22,23,24,25,26,27/E:(24,25,26)/F:1,3,2,4,5,7,6,8,10,9,13,11,12,14,16,15,17,19,18,20,21,22,23,25,26,24,27/E:(24,25)/rA:44cCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;s3;s4;d5;;d11;s5;;d6s10;d7s11;d8s14s16;d9s15;s12d14;d13s18;s19;s20s21;d21;;;;s22d24s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s25;s26;/rC:;1.733,5.7629,0;0,1.0057,0;1.736,4.7572,0;5.2078,5.7709,0;2.5994,6.2632,0;.8679,-.4978,0;.8679,1.5135,0;2.6054,4.2519,0;4.3353,6.2694,0;2.6038,-.4989,0;3.4748,.0022,0;5.2095,4.7652,0;2.6012,1.5124,0;3.4701,5.768,0;1.7371,0,0;1.7358,1.0057,0;3.4718,4.7623,0;3.4735,1.0079,0;4.3386,4.2581,0;4.3394,1.5081,0;4.3391,2.5081,0;5.2056,1.0084,0;5.3389,3.5084,0;5.3394,1.5084,0;6.3391,2.5087,0;5.3391,2.5084,0;-.4327,-.2506,0;1.2996,6.0122,0;-.4337,1.2544,0;1.303,4.5072,0;5.64,6.0222,0;2.5978,6.7632,0;.8677,-.9978,0;.8679,2.0135,0;2.6068,3.7519,0;4.3338,6.7694,0;2.6037,-.9989,0;3.9078,-.2479,0;5.6431,4.5164,0;2.5999,2.0124,0;3.8391,2.508,0;5.7725,1.2585,0;6.589,2.9418,0;
Duplicates	DB02360
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02360.sdf