CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08364_s0_t0 (7957)

Formula C₁₉H₃₂N₂O₆P

MW 415.45

InChIKey AREBROFQZMNIOE-PLOOTNBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.3954

PSA 146.06

MR 111.524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.80287

PM7_Total_Energy_ev -5081.43728

PM7_Electronic_Energy_ev -38535.24086

PM7_Dipole_Debye 27.28786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.778

PM7_LUMO_Energy_ev -5.94

PM7_COSMO_Area_square_ang 466.76

PM7_COSMO_Volue_cubic_ang 509.98

PM7_Electron_Affinity_ev 5.94

PM7_Ionization_Energy_ev 11.778

PM7_Energy_Gap_ev 5.838

PM7_Global_Hardness_ev 2.919

PM7_Global_Softness_ev 0.34258307639602603

PM7_Chemical_Potential_ev -8.859

PM7_Electronigativity_ev 8.859

PM7_Back_Donation_Energy_ev -0.72975

PM7_Electrophilicity_ev 13.443282117163411

OPENEYE_Name trihydroxy-[[5-hydroxy-6-methyl-4-[(~{E})-2-oxoundecyliminomethyl]-3-pyridyl]methoxy]phosphonium

SMILES c1c(c(c(c(n1)C)O)C=NCC(=O)CCCCCCCCC)CO[P+](O)(O)O

Canonical_SMILES CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(O)(O)O

InChI 1/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,24-26H,3-10,12,14H2,1-2H3/p+1/fC19H32N2O6P/h23H/q+1

InChI_3D 1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+

AuxInfo 1/1/N:9,8,13,15,17,19,18,16,14,11,1,12,6,10,5,3,7,2,4,21,20,22,23,24,25,26,27,28/E:(24,25,26)/F:m/E:m/CRV:23-1,28+1/rA:60nCCCCCCCCCCCCCCCCCCCNNOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;;s3;s7;s7;s9;s11;s13;s14;s15;s16;s17s18;s1d5;w6s12;d7;s4;;;;s10;s24s25s26s27;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;-.866,-3.5,0;1.735,2.0001,0;6.9282,-8,0;-1.7328,-.0038,0;0,-4,0;-.866,-2.5,0;6.0622,-7.5,0;.866,-4.5,0;5.1962,-7,0;1.7321,-5,0;4.3301,-6.5,0;2.5981,-5.5,0;3.4641,-6,0;0,2.0104,0;-.866,-1.5,0;-1.732,-4,0;1.7328,-.0038,0;-4.3287,-1.5075,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.1782,-7.567,0;6.6782,-8.433,0;7.3612,-8.25,0;-1.4822,-.4364,0;-1.9834,.4289,0;.25,-3.567,0;-.25,-4.433,0;-.366,-2.5,0;-1.366,-2.5,0;5.8122,-7.933,0;6.3122,-7.067,0;1.116,-4.067,0;.616,-4.933,0;4.9462,-7.433,0;5.4462,-6.567,0;1.9821,-4.567,0;1.4821,-5.433,0;4.0801,-6.933,0;4.5801,-6.067,0;2.8481,-5.067,0;2.3481,-5.933,0;3.2141,-6.433,0;3.7141,-5.567,0;2.1662,.2456,0;-4.328,-2.0075,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB08364_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.sdf

Formula	C₁₉H₃₂N₂O₆P
MW	415.45
InChIKey	AREBROFQZMNIOE-PLOOTNBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.3954
PSA	146.06
MR	111.524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.80287
PM7_Total_Energy_ev	-5081.43728
PM7_Electronic_Energy_ev	-38535.24086
PM7_Dipole_Debye	27.28786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.778
PM7_LUMO_Energy_ev	-5.94
PM7_COSMO_Area_square_ang	466.76
PM7_COSMO_Volue_cubic_ang	509.98
PM7_Electron_Affinity_ev	5.94
PM7_Ionization_Energy_ev	11.778
PM7_Energy_Gap_ev	5.838
PM7_Global_Hardness_ev	2.919
PM7_Global_Softness_ev	0.34258307639602603
PM7_Chemical_Potential_ev	-8.859
PM7_Electronigativity_ev	8.859
PM7_Back_Donation_Energy_ev	-0.72975
PM7_Electrophilicity_ev	13.443282117163411
OPENEYE_Name	trihydroxy-[[5-hydroxy-6-methyl-4-[(~{E})-2-oxoundecyliminomethyl]-3-pyridyl]methoxy]phosphonium
SMILES	c1c(c(c(c(n1)C)O)C=NCC(=O)CCCCCCCCC)CO[P+](O)(O)O
Canonical_SMILES	CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(O)(O)O
InChI	1/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,24-26H,3-10,12,14H2,1-2H3/p+1/fC19H32N2O6P/h23H/q+1
InChI_3D	1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+
AuxInfo	1/1/N:9,8,13,15,17,19,18,16,14,11,1,12,6,10,5,3,7,2,4,21,20,22,23,24,25,26,27,28/E:(24,25,26)/F:m/E:m/CRV:23-1,28+1/rA:60nCCCCCCCCCCCCCCCCCCCNNOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s4;s2;;s5;;s3;s7;s7;s9;s11;s13;s14;s15;s16;s17s18;s1d5;w6s12;d7;s4;;;;s10;s24s25s26s27;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;-.866,-3.5,0;1.735,2.0001,0;6.9282,-8,0;-1.7328,-.0038,0;0,-4,0;-.866,-2.5,0;6.0622,-7.5,0;.866,-4.5,0;5.1962,-7,0;1.7321,-5,0;4.3301,-6.5,0;2.5981,-5.5,0;3.4641,-6,0;0,2.0104,0;-.866,-1.5,0;-1.732,-4,0;1.7328,-.0038,0;-4.3287,-1.5075,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;7.1782,-7.567,0;6.6782,-8.433,0;7.3612,-8.25,0;-1.4822,-.4364,0;-1.9834,.4289,0;.25,-3.567,0;-.25,-4.433,0;-.366,-2.5,0;-1.366,-2.5,0;5.8122,-7.933,0;6.3122,-7.067,0;1.116,-4.067,0;.616,-4.933,0;4.9462,-7.433,0;5.4462,-6.567,0;1.9821,-4.567,0;1.4821,-5.433,0;4.0801,-6.933,0;4.5801,-6.067,0;2.8481,-5.067,0;2.3481,-5.933,0;3.2141,-6.433,0;3.7141,-5.567,0;2.1662,.2456,0;-4.328,-2.0075,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB08364_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08364_s0_t0.sdf