CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03306 (3584)

Formula C₈H₉O₆P

MW 232.13

InChIKey CGEZBCISRKFHLZ-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 0.9792

PSA 102.87

MR 50.9936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.95576

PM7_Total_Energy_ev -3053.45674

PM7_Electronic_Energy_ev -16284.02984

PM7_Dipole_Debye 4.59821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 223.07

PM7_COSMO_Volue_cubic_ang 237.63

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.5038033732942226

OPENEYE_Name (2-formyl-6-methoxy-phenyl) dihydrogen phosphate

SMILES c1cc(c(c(c1)OC)OP(=O)(O)O)C=O

Canonical_SMILES COc1cccc(c1OP(=O)(O)O)C=O

InChI 1/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)

AuxInfo 1/1/N:8,1,2,3,7,4,5,6,9,10,11,12,13,14,15/E:(10,11,12)/F:8,1,2,3,7,4,5,6,9,11,12,10,13,14,15/E:(10,11)/rA:24nCCCCCCCCOOOOOOPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;d7;;;;s5s8;s6;d10s11s12s14;s1;s2;s3;s7;s8;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;1.7379,3.0001,0;-3.2502,1.8707,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.366,5.1264,0;1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3871,2.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1651,4.5104,0;-.616,5.5594,0;

Duplicates DB03306

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.sdf

Formula	C₈H₉O₆P
MW	232.13
InChIKey	CGEZBCISRKFHLZ-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	0.9792
PSA	102.87
MR	50.9936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.95576
PM7_Total_Energy_ev	-3053.45674
PM7_Electronic_Energy_ev	-16284.02984
PM7_Dipole_Debye	4.59821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	223.07
PM7_COSMO_Volue_cubic_ang	237.63
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.5038033732942226
OPENEYE_Name	(2-formyl-6-methoxy-phenyl) dihydrogen phosphate
SMILES	c1cc(c(c(c1)OC)OP(=O)(O)O)C=O
Canonical_SMILES	COc1cccc(c1OP(=O)(O)O)C=O
InChI	1/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
AuxInfo	1/1/N:8,1,2,3,7,4,5,6,9,10,11,12,13,14,15/E:(10,11,12)/F:8,1,2,3,7,4,5,6,9,11,12,10,13,14,15/E:(10,11)/rA:24nCCCCCCCCOOOOOOPHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;d7;;;;s5s8;s6;d10s11s12s14;s1;s2;s3;s7;s8;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;1.7379,3.0001,0;-3.2502,1.8707,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.366,5.1264,0;1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3871,2.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1651,4.5104,0;-.616,5.5594,0;
Duplicates	DB03306
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03306.sdf