CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02127 (2385)

Formula C₇H₁₇O₃P

MW 180.18

InChIKey WOAFDHWYKSOANX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

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 2.45

logP 2.6593

PSA 45.34

MR 46.5965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.31701

PM7_Total_Energy_ev -2153.29575

PM7_Electronic_Energy_ev -11397.7431

PM7_Dipole_Debye 3.41557

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 221.76

PM7_COSMO_Volue_cubic_ang 234.31

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.4965465071294353

OPENEYE_Name 2-[isopropoxy(methyl)phosphoryl]oxypropane

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

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

InChI 1/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

InChI_3D 1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(6,7)(9,10)/rA:28nCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s6;s7;s5d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;1,-1,0;-2,-2,0;-2,-4,0;1,-3,0;0,-1,0;-2,-3,0;0,-4,0;0,-2,0;-1,-3,0;0,-3,0;.5,0,0;0,.5,0;-.5,0,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-2.5,-2,0;-1.5,-2,0;-2,-1.5,0;-2.5,-4,0;-1.5,-4,0;-2,-4.5,0;1,-2.5,0;1.5,-3,0;1,-3.5,0;-.5,-1,0;-2.5,-3,0;

Duplicates DB02127

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.sdf

Formula	C₇H₁₇O₃P
MW	180.18
InChIKey	WOAFDHWYKSOANX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
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	2.45
logP	2.6593
PSA	45.34
MR	46.5965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.31701
PM7_Total_Energy_ev	-2153.29575
PM7_Electronic_Energy_ev	-11397.7431
PM7_Dipole_Debye	3.41557
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	221.76
PM7_COSMO_Volue_cubic_ang	234.31
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.4965465071294353
OPENEYE_Name	2-[isopropoxy(methyl)phosphoryl]oxypropane
SMILES	CC(C)OP(=O)(C)OC(C)C
Canonical_SMILES	CC(OP(=O)(OC(C)C)C)C
InChI	1/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
InChI_3D	1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3,4)(6,7)(9,10)/rA:28nCCCCCCCOOOPHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s6;s7;s5d8s9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;/rC:;1,-1,0;-2,-2,0;-2,-4,0;1,-3,0;0,-1,0;-2,-3,0;0,-4,0;0,-2,0;-1,-3,0;0,-3,0;.5,0,0;0,.5,0;-.5,0,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-2.5,-2,0;-1.5,-2,0;-2,-1.5,0;-2.5,-4,0;-1.5,-4,0;-2,-4.5,0;1,-2.5,0;1.5,-3,0;1,-3.5,0;-.5,-1,0;-2.5,-3,0;
Duplicates	DB02127
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02127.sdf