CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06716 (6044)

Formula C₁₃H₂₁O₅P

MW 288.28

InChIKey QVNNONOFASOXQV-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.379

PSA 85.8

MR 74.1661

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.39127

PM7_Total_Energy_ev -3535.32653

PM7_Electronic_Energy_ev -24030.43769

PM7_Dipole_Debye 2.41244

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 306.22

PM7_COSMO_Volue_cubic_ang 346.46

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.9795

PM7_Electronigativity_ev 4.9795

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.8199044978960535

OPENEYE_Name (2,6-diisopropylphenoxy)methyl dihydrogen phosphate

SMILES c1cc(c(c(c1)C(C)C)OCOP(=O)(O)O)C(C)C

Canonical_SMILES CC(c1cccc(c1OCOP(=O)(O)O)C(C)C)C

InChI 1/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)/f/h14-15H

InChI_3D 1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)

AuxInfo 1/1/N:7,8,9,10,1,2,3,11,12,13,4,5,6,14,15,16,17,18,19/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15,16)/F:7,8,9,10,1,2,3,11,12,13,4,5,6,15,16,14,17,18,19/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)/rA:40nCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s7s8;s5s9s10;;;;s6s11;s11;d14s15s16s18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,4.2604,0;-2.3856,2.3732,0;1.735,2.0001,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-2.0981,6.1264,0;0,3.7604,0;-1.7321,4.7604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.116,3.8274,0;-.616,4.6934,0;-2.1369,2.807,0;1.9837,1.5664,0;-3.8971,5.5104,0;-2.3481,6.5594,0;

Duplicates DB06716

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.sdf

Formula	C₁₃H₂₁O₅P
MW	288.28
InChIKey	QVNNONOFASOXQV-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.379
PSA	85.8
MR	74.1661
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.39127
PM7_Total_Energy_ev	-3535.32653
PM7_Electronic_Energy_ev	-24030.43769
PM7_Dipole_Debye	2.41244
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	306.22
PM7_COSMO_Volue_cubic_ang	346.46
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.9795
PM7_Electronigativity_ev	4.9795
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.8199044978960535
OPENEYE_Name	(2,6-diisopropylphenoxy)methyl dihydrogen phosphate
SMILES	c1cc(c(c(c1)C(C)C)OCOP(=O)(O)O)C(C)C
Canonical_SMILES	CC(c1cccc(c1OCOP(=O)(O)O)C(C)C)C
InChI	1/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)/f/h14-15H
InChI_3D	1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
AuxInfo	1/1/N:7,8,9,10,1,2,3,11,12,13,4,5,6,14,15,16,17,18,19/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15,16)/F:7,8,9,10,1,2,3,11,12,13,4,5,6,15,16,14,17,18,19/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)/rA:40nCCCCCCCCCCCCCOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s4s7s8;s5s9s10;;;;s6s11;s11;d14s15s16s18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;1.2376,2.8676,0;2.6025,2.4976,0;-.866,4.2604,0;-2.3856,2.3732,0;1.735,2.0001,0;-3.0981,4.3944,0;-3.4641,5.7604,0;-2.0981,6.1264,0;0,3.7604,0;-1.7321,4.7604,0;-2.5981,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.116,3.8274,0;-.616,4.6934,0;-2.1369,2.807,0;1.9837,1.5664,0;-3.8971,5.5104,0;-2.3481,6.5594,0;
Duplicates	DB06716
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06716.sdf