CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08180_p7 (7750)

Formula C₁₉H₃₅NO₇P₂

MW 451.44

InChIKey OEMBPHBKZPOPBN-BEUKABPPNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 3.5367

PSA 137.35

MR 119.161

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.17497

PM7_Total_Energy_ev -5414.88889

PM7_Electronic_Energy_ev -46665.98474

PM7_Dipole_Debye 38.64336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.642

PM7_LUMO_Energy_ev 4.616

PM7_COSMO_Area_square_ang 429.36

PM7_COSMO_Volue_cubic_ang 554.26

PM7_Electron_Affinity_ev -4.616

PM7_Ionization_Energy_ev 0.642

PM7_Energy_Gap_ev 5.258

PM7_Global_Hardness_ev 2.629

PM7_Global_Softness_ev 0.3803727653100038

PM7_Chemical_Potential_ev 1.987

PM7_Electronigativity_ev -1.987

PM7_Back_Donation_Energy_ev -0.65725

PM7_Electrophilicity_ev 0.7508879802206162

OPENEYE_Name [2-[(~{R})-methyl-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]ammonio]ethoxy-oxido-phosphoryl] phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCC[NH+](C)CCOP(=O)([O-])OP(=O)([O-])[O-])C)C

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

InChI 1/C19H37NO7P2/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/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-2/fC19H35NO7P2/h20H/q-2

InChI_3D 1S/C19H37NO7P2/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/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/p+1/b18-11+,19-13+

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCN+OOO-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s1;s2;s3;s5s12;s6s13;s14;;s18;s11s17s18;;;;;;s19;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-2.634,10.0263,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-4,10.3923,0;-4.5,11.2583,0;-3.5,9.5263,0;-7,15.5885,0;-4.634,13.4904,0;-5.634,15.2224,0;-7.366,14.2224,0;-6.366,12.4904,0;-5,12.1244,0;-6,13.8564,0;-6.5,14.7224,0;-5.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-.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;-2.884,10.4593,0;-2.384,9.5933,0;-2.201,10.2763,0;-.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;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.567,10.6423,0;-4.433,10.1423,0;-4.933,11.0083,0;-4.067,11.5083,0;-3.933,9.2763,0;

Duplicates DB08180_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.sdf

Formula	C₁₉H₃₅NO₇P₂
MW	451.44
InChIKey	OEMBPHBKZPOPBN-BEUKABPPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	3.5367
PSA	137.35
MR	119.161
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.17497
PM7_Total_Energy_ev	-5414.88889
PM7_Electronic_Energy_ev	-46665.98474
PM7_Dipole_Debye	38.64336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.642
PM7_LUMO_Energy_ev	4.616
PM7_COSMO_Area_square_ang	429.36
PM7_COSMO_Volue_cubic_ang	554.26
PM7_Electron_Affinity_ev	-4.616
PM7_Ionization_Energy_ev	0.642
PM7_Energy_Gap_ev	5.258
PM7_Global_Hardness_ev	2.629
PM7_Global_Softness_ev	0.3803727653100038
PM7_Chemical_Potential_ev	1.987
PM7_Electronigativity_ev	-1.987
PM7_Back_Donation_Energy_ev	-0.65725
PM7_Electrophilicity_ev	0.7508879802206162
OPENEYE_Name	[2-[(~{R})-methyl-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]ammonio]ethoxy-oxido-phosphoryl] phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCC[NH+](C)CCOP(=O)([O-])OP(=O)([O-])[O-])C)C
Canonical_SMILES	C[N@H+](CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)CCO[P@@](=O)(OP(=O)(O)O)O
InChI	1/C19H37NO7P2/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/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-2/fC19H35NO7P2/h20H/q-2
InChI_3D	1S/C19H37NO7P2/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/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/p+1/b18-11+,19-13+
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,1,15,2,16,3,17,18,19,4,5,6,20,21,23,24,22,25,26,27,28,29/E:(1,2)(21,22,23)(24,25)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCN+OOO-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;s4;s4;s5;s6;;s1;s2;s3;s5s12;s6s13;s14;;s18;s11s17s18;;;;;;s19;;d21s23s24s27;d22s25s26s27;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:;-1,3.4641,0;-2,6.9282,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-2.634,10.0263,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-4,10.3923,0;-4.5,11.2583,0;-3.5,9.5263,0;-7,15.5885,0;-4.634,13.4904,0;-5.634,15.2224,0;-7.366,14.2224,0;-6.366,12.4904,0;-5,12.1244,0;-6,13.8564,0;-6.5,14.7224,0;-5.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-.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;-2.884,10.4593,0;-2.384,9.5933,0;-2.201,10.2763,0;-.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;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.433,8.4103,0;-2.567,8.9103,0;-3.567,10.6423,0;-4.433,10.1423,0;-4.933,11.0083,0;-4.067,11.5083,0;-3.933,9.2763,0;
Duplicates	DB08180_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08180_p7.sdf