CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03828 (4119)

Formula C₉H₉O₆P

MW 244.14

InChIKey NAYNUXXSJZLKPW-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.0915

PSA 110.71

MR 54.8551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.26552

PM7_Total_Energy_ev -3176.87829

PM7_Electronic_Energy_ev -17218.41804

PM7_Dipole_Debye 2.20042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.687

PM7_COSMO_Area_square_ang 237.38

PM7_COSMO_Volue_cubic_ang 255.18

PM7_Electron_Affinity_ev 1.687

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 7.863

PM7_Global_Hardness_ev 3.9315

PM7_Global_Softness_ev 0.2543558438255119

PM7_Chemical_Potential_ev -5.6185

PM7_Electronigativity_ev 5.6185

PM7_Back_Donation_Energy_ev -0.982875

PM7_Electrophilicity_ev 4.014694423248124

OPENEYE_Name (2,6-diformyl-4-methyl-phenyl) dihydrogen phosphate

SMILES c1c(c(c(cc1C)C=O)OP(=O)(O)O)C=O

Canonical_SMILES O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O

InChI 1/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

AuxInfo 1/1/N:9,1,2,7,8,5,3,4,6,10,11,12,13,14,15,16/E:(2,3)(4,5)(7,8)(10,11)(12,13,14)/F:9,1,2,7,8,5,3,4,6,10,11,13,14,12,15,16/E:(2,3)(4,5)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCOOOOOOPHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;d7;d8;;;;s6;d12s13s14s15;s1;s2;s7;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;-3.2502,1.8707,0;2.5995,1.4976,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3871,2.8732,0;1.7365,2.5001,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.1651,4.5104,0;-.616,5.5594,0;

Duplicates DB03828

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.sdf

Formula	C₉H₉O₆P
MW	244.14
InChIKey	NAYNUXXSJZLKPW-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.0915
PSA	110.71
MR	54.8551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.26552
PM7_Total_Energy_ev	-3176.87829
PM7_Electronic_Energy_ev	-17218.41804
PM7_Dipole_Debye	2.20042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.687
PM7_COSMO_Area_square_ang	237.38
PM7_COSMO_Volue_cubic_ang	255.18
PM7_Electron_Affinity_ev	1.687
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	7.863
PM7_Global_Hardness_ev	3.9315
PM7_Global_Softness_ev	0.2543558438255119
PM7_Chemical_Potential_ev	-5.6185
PM7_Electronigativity_ev	5.6185
PM7_Back_Donation_Energy_ev	-0.982875
PM7_Electrophilicity_ev	4.014694423248124
OPENEYE_Name	(2,6-diformyl-4-methyl-phenyl) dihydrogen phosphate
SMILES	c1c(c(c(cc1C)C=O)OP(=O)(O)O)C=O
Canonical_SMILES	O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O
InChI	1/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
AuxInfo	1/1/N:9,1,2,7,8,5,3,4,6,10,11,12,13,14,15,16/E:(2,3)(4,5)(7,8)(10,11)(12,13,14)/F:9,1,2,7,8,5,3,4,6,10,11,13,14,12,15,16/E:(2,3)(4,5)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCOOOOOOPHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s3;s4;s5;d7;d8;;;;s6;d12s13s14s15;s1;s2;s7;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;0,-1,0;-3.2502,1.8707,0;2.5995,1.4976,0;-1.366,3.3944,0;-1.7321,4.7604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3871,2.8732,0;1.7365,2.5001,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-2.1651,4.5104,0;-.616,5.5594,0;
Duplicates	DB03828
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03828.sdf