CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07841_s0 (7333)

Formula C₂₀H₃₆O₇P₂

MW 450.45

InChIKey OINNEUNVOZHBOX-HBAFCJMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 17

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 3.74

logP 6.3584

PSA 132.91

MR 119.34

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -451.13802

PM7_Total_Energy_ev -5366.88616

PM7_Electronic_Energy_ev -47322.62575

PM7_Dipole_Debye 3.52936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 437.39

PM7_COSMO_Volue_cubic_ang 570.8

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.3536831141822083

OPENEYE_Name phosphono [(2~{Z},6~{Z},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate

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

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

InChI 1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H

InChI_3D 1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15-

AuxInfo 1/1/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;;;;;;s17;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-8.5981,8.4282,0;-5.134,6.4282,0;-7.232,8.7942,0;-8.232,7.0622,0;-6.5,6.0622,0;-5.5,7.7942,0;-6.866,7.4282,0;-7.732,7.9282,0;-6,6.9282,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-7.482,9.2272,0;-7.982,6.6292,0;-6.25,5.6292,0;

Duplicates DB07841_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.sdf

Formula	C₂₀H₃₆O₇P₂
MW	450.45
InChIKey	OINNEUNVOZHBOX-HBAFCJMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	17
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	3.74
logP	6.3584
PSA	132.91
MR	119.34
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-451.13802
PM7_Total_Energy_ev	-5366.88616
PM7_Electronic_Energy_ev	-47322.62575
PM7_Dipole_Debye	3.52936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	437.39
PM7_COSMO_Volue_cubic_ang	570.8
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.3536831141822083
OPENEYE_Name	phosphono [(2~{Z},6~{Z},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hydrogen phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
Canonical_SMILES	C/C(=C/CC/C(=CCO[P@@](=O)(OP(=O)(O)O)O)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H
InChI_3D	1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13-,20-15-
AuxInfo	1/1/N:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:9,10,11,12,13,14,15,16,1,18,2,19,3,20,4,17,5,6,7,8,23,24,21,25,22,26,27,28,29/E:(1,2)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s7;s8;s1;s2;s3;s4;s6s14;s7s15;s8s16;;;;;;s17;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-8.5981,8.4282,0;-5.134,6.4282,0;-7.232,8.7942,0;-8.232,7.0622,0;-6.5,6.0622,0;-5.5,7.7942,0;-6.866,7.4282,0;-7.732,7.9282,0;-6,6.9282,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-7.482,9.2272,0;-7.982,6.6292,0;-6.25,5.6292,0;
Duplicates	DB07841_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07841_s0.sdf