CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03078 (3354)

Formula C₁₄H₁₃O₅P

MW 292.23

InChIKey PWDTUFYQEUEVQD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.1951

PSA 82.64

MR 73.7188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.68895

PM7_Total_Energy_ev -3548.91624

PM7_Electronic_Energy_ev -23668.47552

PM7_Dipole_Debye 3.36223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 266.91

PM7_COSMO_Volue_cubic_ang 329.63

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.309875865479723

OPENEYE_Name benzyl (2-formylphenyl) hydrogen phosphate

SMILES c1ccc(cc1)COP(=O)(O)Oc2ccccc2C=O

Canonical_SMILES O=Cc1ccccc1O[P@](=O)(OCc1ccccc1)O

InChI 1/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)/f/h16H

InChI_3D 1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,13,14,11,10,12,15,16,17,19,18,20/E:(2,3)(6,7)(16,17)/F:1,3,4,2,5,7,8,6,9,13,14,11,10,12,15,17,16,19,18,20/E:(2,3)(6,7)/rA:33cCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;d13;;;s12;s14;d16s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s17;/rC:;-2.8802,8.267,0;-.8675,.4975,0;.8675,.4975,0;-1.8802,8.2699,0;-3.3827,7.4024,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3776,7.3994,0;-2.8801,6.5319,0;0,2.0104,0;-1.875,6.5259,0;-3.3827,5.6673,0;0,3.0104,0;-4.3827,5.6703,0;0,6.0104,0;1,5.0104,0;-1,5.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-3.1302,8.7,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6308,8.7033,0;-3.8827,7.4031,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8776,7.4009,0;-3.134,5.2336,0;-.5,3.0104,0;.5,3.0104,0;1.25,5.4434,0;

Duplicates DB03078

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.sdf

Formula	C₁₄H₁₃O₅P
MW	292.23
InChIKey	PWDTUFYQEUEVQD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.1951
PSA	82.64
MR	73.7188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.68895
PM7_Total_Energy_ev	-3548.91624
PM7_Electronic_Energy_ev	-23668.47552
PM7_Dipole_Debye	3.36223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	266.91
PM7_COSMO_Volue_cubic_ang	329.63
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.309875865479723
OPENEYE_Name	benzyl (2-formylphenyl) hydrogen phosphate
SMILES	c1ccc(cc1)COP(=O)(O)Oc2ccccc2C=O
Canonical_SMILES	O=Cc1ccccc1O[P@](=O)(OCc1ccccc1)O
InChI	1/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)/f/h16H
InChI_3D	1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,13,14,11,10,12,15,16,17,19,18,20/E:(2,3)(6,7)(16,17)/F:1,3,4,2,5,7,8,6,9,13,14,11,10,12,15,17,16,19,18,20/E:(2,3)(6,7)/rA:33cCCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;s11;d13;;;s12;s14;d16s17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s14;s17;/rC:;-2.8802,8.267,0;-.8675,.4975,0;.8675,.4975,0;-1.8802,8.2699,0;-3.3827,7.4024,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3776,7.3994,0;-2.8801,6.5319,0;0,2.0104,0;-1.875,6.5259,0;-3.3827,5.6673,0;0,3.0104,0;-4.3827,5.6703,0;0,6.0104,0;1,5.0104,0;-1,5.0104,0;0,4.0104,0;0,5.0104,0;0,-.5,0;-3.1302,8.7,0;-1.3001,.2469,0;1.3001,.2469,0;-1.6308,8.7033,0;-3.8827,7.4031,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.8776,7.4009,0;-3.134,5.2336,0;-.5,3.0104,0;.5,3.0104,0;1.25,5.4434,0;
Duplicates	DB03078
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03078.sdf