CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04491 (4801)

Formula C₆H₁₅O₃P

MW 166.16

InChIKey BLKXLEPPVDUHBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.2261

PSA 59

MR 42.1275

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.57537

PM7_Total_Energy_ev -2003.3961

PM7_Electronic_Energy_ev -9831.8174

PM7_Dipole_Debye 4.61041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 207.21

PM7_COSMO_Volue_cubic_ang 209.89

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.763

PM7_Global_Hardness_ev 4.8815

PM7_Global_Softness_ev 0.20485506504148315

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -1.220375

PM7_Electrophilicity_ev 2.5612004762880263

OPENEYE_Name 2-isopropoxyphosphonoyloxypropane

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

Canonical_SMILES CC(OP(=O)OC(C)C)C

InChI 1/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3

InChI_3D 1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6)(8,9)/CRV:10.5/rA:25nCCCCCCOOOPHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5;s6;d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s10;/rC:;0,2,0;-5,1,0;-4,2,0;0,1,0;-4,1,0;-2,2,0;-1,1,0;-3,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-4.5,2,0;-3.5,2,0;-4,2.5,0;.5,1,0;-4,.5,0;-2,.5,0;

Duplicates DB04491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.sdf

Formula	C₆H₁₅O₃P
MW	166.16
InChIKey	BLKXLEPPVDUHBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.2261
PSA	59
MR	42.1275
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.57537
PM7_Total_Energy_ev	-2003.3961
PM7_Electronic_Energy_ev	-9831.8174
PM7_Dipole_Debye	4.61041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	207.21
PM7_COSMO_Volue_cubic_ang	209.89
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.763
PM7_Global_Hardness_ev	4.8815
PM7_Global_Softness_ev	0.20485506504148315
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-1.220375
PM7_Electrophilicity_ev	2.5612004762880263
OPENEYE_Name	2-isopropoxyphosphonoyloxypropane
SMILES	CC(C)OP(=O)OC(C)C
Canonical_SMILES	CC(OP(=O)OC(C)C)C
InChI	1/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
InChI_3D	1S/C6H15O3P/c1-5(2)8-10(7)9-6(3)4/h5-6,10H,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6)(8,9)/CRV:10.5/rA:25nCCCCCCOOOPHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s5;s6;d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s10;/rC:;0,2,0;-5,1,0;-4,2,0;0,1,0;-4,1,0;-2,2,0;-1,1,0;-3,1,0;-2,1,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,2,0;0,2.5,0;.5,2,0;-5,.5,0;-5,1.5,0;-5.5,1,0;-4.5,2,0;-3.5,2,0;-4,2.5,0;.5,1,0;-4,.5,0;-2,.5,0;
Duplicates	DB04491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04491.sdf