CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07821 (7314)

Formula C₇H₁₇O₂P

MW 164.18

InChIKey QZUGWOMGKDLYKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.5421

PSA 49.77

MR 45.5895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.68288

PM7_Total_Energy_ev -1857.53571

PM7_Electronic_Energy_ev -9938.60386

PM7_Dipole_Debye 5.42779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 200.85

PM7_COSMO_Volue_cubic_ang 218.38

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.351829578041786

OPENEYE_Name (3~{R})-2,2-dimethyl-3-methylphosphonoyloxy-butane

SMILES CC(C(C)(C)C)OP(=O)C

Canonical_SMILES C[P@H](=O)O[C@@H](C(C)(C)C)C

InChI 1/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3

InChI_3D 1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3,4)/CRV:10.5/rA:27cCCCCCCCOOPHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;;s6;s5d8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s10;/rC:;3,0,0;2,-1,0;2,1,0;1,3,0;1,0,0;2,0,0;0,2,0;1,1,0;1,2,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,3,0;.5,3,0;1,3.5,0;1,-.5,0;1.5,2,0;

Duplicates DB07821

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.sdf

Formula	C₇H₁₇O₂P
MW	164.18
InChIKey	QZUGWOMGKDLYKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.5421
PSA	49.77
MR	45.5895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.68288
PM7_Total_Energy_ev	-1857.53571
PM7_Electronic_Energy_ev	-9938.60386
PM7_Dipole_Debye	5.42779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	200.85
PM7_COSMO_Volue_cubic_ang	218.38
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.351829578041786
OPENEYE_Name	(3~{R})-2,2-dimethyl-3-methylphosphonoyloxy-butane
SMILES	CC(C(C)(C)C)OP(=O)C
Canonical_SMILES	C[P@H](=O)O[C@@H](C(C)(C)C)C
InChI	1/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3
InChI_3D	1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3,4)/CRV:10.5/rA:27cCCCCCCCOOPHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s3s4s6;;s6;s5d8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s10;/rC:;3,0,0;2,-1,0;2,1,0;1,3,0;1,0,0;2,0,0;0,2,0;1,1,0;1,2,0;0,-.5,0;0,.5,0;-.5,0,0;3,.5,0;3,-.5,0;3.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,3,0;.5,3,0;1,3.5,0;1,-.5,0;1.5,2,0;
Duplicates	DB07821
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07821.sdf