CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06796_m1_p7 (6115)

Formula C₂₂H₂₇N₄O₁₄P₂

MW 633.42

InChIKey ZKCUQUAJNFHDFR-YQYVYNJXNA-I

Entry_Date 2023-09-01

Net_Charge -5

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -10.75

logP -1.2205

PSA 301.66

MR 143.781

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.72367

PM7_Total_Energy_ev -8292.77237

PM7_Electronic_Energy_ev -74774.63052

PM7_Dipole_Debye 25.15376

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.851

PM7_LUMO_Energy_ev 8.148

PM7_COSMO_Area_square_ang 557.57

PM7_COSMO_Volue_cubic_ang 669.45

PM7_Electron_Affinity_ev -8.148

PM7_Ionization_Energy_ev -3.851

PM7_Energy_Gap_ev 4.297

PM7_Global_Hardness_ev 2.1485

PM7_Global_Softness_ev 0.46544100535257155

PM7_Chemical_Potential_ev 5.9995

PM7_Electronigativity_ev -5.9995

PM7_Back_Donation_Energy_ev -0.537125

PM7_Electrophilicity_ev 8.376541831510355

OPENEYE_Name 2-[(~{S})-2-[carboxylatomethyl-[[3-hydroxy-2-methyl-6-(phosphonatooxymethyl)-4-pyridyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonatooxymethyl)-4-pyridyl]methyl]ammonio]acetate

SMILES c1c(c(c(nc1COP(=O)([O-])[O-])C)O)CN(CC(=O)[O-])CC[NH+](Cc2cc(nc(c2O)C)COP(=O)([O-])[O-])CC(=O)[O-]

Canonical_SMILES OC(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CC[N@H+](Cc1cc(COP(=O)(O)O)nc(c1O)C)CC(=O)O

InChI 1/C22H32N4O14P2/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)/p-5/fC22H27N4O14P2/h25H/q-5

InChI_3D 1S/C22H32N4O14P2/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)/p+1

AuxInfo 1/1/N:13,14,21,22,1,2,15,16,19,20,17,18,9,10,3,4,7,8,11,12,5,6,23,24,25,26,27,29,28,30,33,34,31,35,36,32,37,38,39,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34,35,36,37,38)(39,40)(41,42)/gE:(1,2)(3,4)/F:14,13,22,21,2,1,16,15,20,19,18,17,10,9,4,3,8,7,12,11,6,5,24,23,26,25,28,30,27,29,34,33,32,37,38,31,35,36,40,39,42,41/E:(27,28)(29,30)(33,34,35)(36,37,38)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d5;d6;;;s9;s10;s3;s4;s7;s8;s11;s12;;s21;d7s9;d8s10;s15s19s21;s16s20s22;s11;s12;d11;d12;;;s5;s6;;;;;s17;s18;d31s35s36s39;d32s37s38s40;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s33;s34;s26;/rC:-.8675,.4975,0;-.598,-5.2291,0;;-1.5981,-5.2321,0;.8675,.4975,0;-2.1006,-6.0966,0;-.8675,1.5027,0;-.0954,-6.0997,0;.8675,1.5027,0;-1.598,-6.9672,0;1.7321,-3,0;-4.3301,-4.5,0;2.3856,2.3732,0;-2.1006,-7.8317,0;0,-1,0;-2.0981,-4.366,0;-1.735,2.0001,0;.9045,-6.0967,0;.866,-2.5,0;-3.4641,-4,0;-.866,-2.5,0;-1.7321,-3,0;0,2.0104,0;-.5929,-6.9731,0;0,-2,0;-2.5981,-3.5,0;2.5981,-2.5,0;-4.3301,-5.5,0;1.7321,-4,0;-5.1962,-4,0;-4.3375,3.4925,0;3.9045,-6.0879,0;1.7328,-.0038,0;-3.1006,-6.0952,0;-2.9725,3.8625,0;-3.9674,2.1275,0;2.9075,-7.0908,0;2.9016,-5.0908,0;-2.6025,2.4976,0;1.9045,-6.0938,0;-3.47,2.995,0;2.9045,-6.0908,0;-1.3001,.2469,0;-.3487,-4.7958,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.6683,-8.083,0;-2.5328,-7.5804,0;-2.3518,-8.264,0;-.5,-1,0;.5,-1,0;-2.5311,-4.616,0;-1.6651,-4.116,0;-1.9837,1.5664,0;-1.4863,2.4339,0;.9031,-5.5967,0;.906,-6.5967,0;.616,-2.933,0;1.116,-2.067,0;-3.7141,-3.567,0;-3.2141,-4.433,0;-1.116,-2.067,0;-.616,-2.933,0;-1.4821,-3.433,0;-1.9821,-2.567,0;2.1662,.2456,0;-3.3512,-6.5278,0;-2.8481,-3.067,0;

Duplicates DB06796_m1_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.sdf

Formula	C₂₂H₂₇N₄O₁₄P₂
MW	633.42
InChIKey	ZKCUQUAJNFHDFR-YQYVYNJXNA-I
Entry_Date	2023-09-01
Net_Charge	-5
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-10.75
logP	-1.2205
PSA	301.66
MR	143.781
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.72367
PM7_Total_Energy_ev	-8292.77237
PM7_Electronic_Energy_ev	-74774.63052
PM7_Dipole_Debye	25.15376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.851
PM7_LUMO_Energy_ev	8.148
PM7_COSMO_Area_square_ang	557.57
PM7_COSMO_Volue_cubic_ang	669.45
PM7_Electron_Affinity_ev	-8.148
PM7_Ionization_Energy_ev	-3.851
PM7_Energy_Gap_ev	4.297
PM7_Global_Hardness_ev	2.1485
PM7_Global_Softness_ev	0.46544100535257155
PM7_Chemical_Potential_ev	5.9995
PM7_Electronigativity_ev	-5.9995
PM7_Back_Donation_Energy_ev	-0.537125
PM7_Electrophilicity_ev	8.376541831510355
OPENEYE_Name	2-[(~{S})-2-[carboxylatomethyl-[[3-hydroxy-2-methyl-6-(phosphonatooxymethyl)-4-pyridyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonatooxymethyl)-4-pyridyl]methyl]ammonio]acetate
SMILES	c1c(c(c(nc1COP(=O)([O-])[O-])C)O)CN(CC(=O)[O-])CC[NH+](Cc2cc(nc(c2O)C)COP(=O)([O-])[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CC[N@H+](Cc1cc(COP(=O)(O)O)nc(c1O)C)CC(=O)O
InChI	1/C22H32N4O14P2/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)/p-5/fC22H27N4O14P2/h25H/q-5
InChI_3D	1S/C22H32N4O14P2/c1-13-21(31)15(5-17(23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-16-6-18(12-40-42(36,37)38)24-14(2)22(16)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)/p+1
AuxInfo	1/1/N:13,14,21,22,1,2,15,16,19,20,17,18,9,10,3,4,7,8,11,12,5,6,23,24,25,26,27,29,28,30,33,34,31,35,36,32,37,38,39,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34,35,36,37,38)(39,40)(41,42)/gE:(1,2)(3,4)/F:14,13,22,21,2,1,16,15,20,19,18,17,10,9,4,3,8,7,12,11,6,5,24,23,26,25,28,30,27,29,34,33,32,37,38,31,35,36,40,39,42,41/E:(27,28)(29,30)(33,34,35)(36,37,38)/rA:69cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s1;s2;d5;d6;;;s9;s10;s3;s4;s7;s8;s11;s12;;s21;d7s9;d8s10;s15s19s21;s16s20s22;s11;s12;d11;d12;;;s5;s6;;;;;s17;s18;d31s35s36s39;d32s37s38s40;s1;s2;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s33;s34;s26;/rC:-.8675,.4975,0;-.598,-5.2291,0;;-1.5981,-5.2321,0;.8675,.4975,0;-2.1006,-6.0966,0;-.8675,1.5027,0;-.0954,-6.0997,0;.8675,1.5027,0;-1.598,-6.9672,0;1.7321,-3,0;-4.3301,-4.5,0;2.3856,2.3732,0;-2.1006,-7.8317,0;0,-1,0;-2.0981,-4.366,0;-1.735,2.0001,0;.9045,-6.0967,0;.866,-2.5,0;-3.4641,-4,0;-.866,-2.5,0;-1.7321,-3,0;0,2.0104,0;-.5929,-6.9731,0;0,-2,0;-2.5981,-3.5,0;2.5981,-2.5,0;-4.3301,-5.5,0;1.7321,-4,0;-5.1962,-4,0;-4.3375,3.4925,0;3.9045,-6.0879,0;1.7328,-.0038,0;-3.1006,-6.0952,0;-2.9725,3.8625,0;-3.9674,2.1275,0;2.9075,-7.0908,0;2.9016,-5.0908,0;-2.6025,2.4976,0;1.9045,-6.0938,0;-3.47,2.995,0;2.9045,-6.0908,0;-1.3001,.2469,0;-.3487,-4.7958,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.6683,-8.083,0;-2.5328,-7.5804,0;-2.3518,-8.264,0;-.5,-1,0;.5,-1,0;-2.5311,-4.616,0;-1.6651,-4.116,0;-1.9837,1.5664,0;-1.4863,2.4339,0;.9031,-5.5967,0;.906,-6.5967,0;.616,-2.933,0;1.116,-2.067,0;-3.7141,-3.567,0;-3.2141,-4.433,0;-1.116,-2.067,0;-.616,-2.933,0;-1.4821,-3.433,0;-1.9821,-2.567,0;2.1662,.2456,0;-3.3512,-6.5278,0;-2.8481,-3.067,0;
Duplicates	DB06796_m1_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p7.sdf