CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07780_s0 (7258)

Formula C₁₅H₂₈O₇P₂

MW 382.33

InChIKey VWFJDQUYCIWHTN-AXLNRMEONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.6319

PSA 132.91

MR 95.7794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.39413

PM7_Total_Energy_ev -4644.05705

PM7_Electronic_Energy_ev -34878.81341

PM7_Dipole_Debye 3.20698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 370.23

PM7_COSMO_Volue_cubic_ang 470.62

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.529

PM7_Global_Hardness_ev 3.7645

PM7_Global_Softness_ev 0.26563952716164163

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -0.941125

PM7_Electrophilicity_ev 3.6908901912604595

OPENEYE_Name phosphono [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C

Canonical_SMILES C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H

InChI_3D 1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

AuxInfo 1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,18,19,17,20,21,22,23,24/E:(1,2)(16,17,18)(19,20)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,18,19,16,20,17,21,22,23,24/E:(1,2)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;s13;;d16s18s19s22;d17s20s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-.5,9.0622,0;-.5,5.0622,0;-1.5,8.0622,0;.5,8.0622,0;.5,6.0622,0;-1.5,6.0622,0;-.5,7.0622,0;-.5,8.0622,0;-.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.75,8.4952,0;.75,7.6292,0;.75,5.6292,0;

Duplicates DB07780_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.sdf

Formula	C₁₅H₂₈O₇P₂
MW	382.33
InChIKey	VWFJDQUYCIWHTN-AXLNRMEONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.6319
PSA	132.91
MR	95.7794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.39413
PM7_Total_Energy_ev	-4644.05705
PM7_Electronic_Energy_ev	-34878.81341
PM7_Dipole_Debye	3.20698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	370.23
PM7_COSMO_Volue_cubic_ang	470.62
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.529
PM7_Global_Hardness_ev	3.7645
PM7_Global_Softness_ev	0.26563952716164163
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-0.941125
PM7_Electrophilicity_ev	3.6908901912604595
OPENEYE_Name	phosphono [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C
Canonical_SMILES	C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/f/h16-17,19H
InChI_3D	1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
AuxInfo	1/1/N:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,16,18,19,17,20,21,22,23,24/E:(1,2)(16,17,18)(19,20)/F:7,8,9,10,11,12,1,14,2,15,3,13,4,5,6,18,19,16,20,17,21,22,23,24/E:(1,2)(16,17)/rA:52cCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;s1;s2;s3;s5s11;s6s12;;;;;;s13;;d16s18s19s22;d17s20s21s22;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;-.5,.866,0;-3,3.4641,0;-2.5,6.0622,0;-1,1.7321,0;-3.5,4.3301,0;-.5,9.0622,0;-.5,5.0622,0;-1.5,8.0622,0;.5,8.0622,0;.5,6.0622,0;-1.5,6.0622,0;-.5,7.0622,0;-.5,8.0622,0;-.5,6.0622,0;.5,0,0;-2.75,2.1651,0;-3.75,6.4952,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-2.5,5.5622,0;-2.5,6.5622,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.75,8.4952,0;.75,7.6292,0;.75,5.6292,0;
Duplicates	DB07780_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07780_s0.sdf