CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06796_m1_p0 (6114)

Formula C₂₂H₃₀N₄O₁₄P₂

MW 636.45

InChIKey ZKCUQUAJNFHDFR-JFJMGAEZNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 18

HB_Donor 8

HB_Acceptor 14

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.09

logP 0.1966

PSA 300.46

MR 142.524

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -722.48066

PM7_Total_Energy_ev -8344.69171

PM7_Electronic_Energy_ev -83799.2469

PM7_Dipole_Debye 16.08037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.477

PM7_LUMO_Energy_ev 3.732

PM7_COSMO_Area_square_ang 501.94

PM7_COSMO_Volue_cubic_ang 673

PM7_Electron_Affinity_ev -3.732

PM7_Ionization_Energy_ev 3.477

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev 0.1275

PM7_Electronigativity_ev -0.1275

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 0.0022549937578027466

OPENEYE_Name 2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridyl]methyl]amino]acetate

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

Canonical_SMILES OC(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CCN(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-2/fC22H30N4O14P2/h33-34,36-37H/q-2

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)

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:13,14,21,22,1,2,15,16,19,20,17,18,9,10,3,4,7,8,11,12,5,6,23,24,25,26,27,29,28,30,33,34,35,36,31,37,38,32,39,40,41,42/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)(33,34,36,37)(35,38)(39,40)(41,42)/rA:72cCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:-.8675,.4975,0;1.7306,-5.9975,0;;2.5981,-5.5,0;.8675,.4975,0;3.4656,-5.9975,0;-.8675,1.5027,0;1.7306,-7.0027,0;.8675,1.5027,0;3.4656,-7.0027,0;-1.7321,-3,0;4.3301,-2.5,0;2.3856,2.3732,0;4.3331,-7.5001,0;0,-1,0;2.5981,-4.5,0;-1.735,2.0001,0;.8631,-7.5001,0;-.866,-2.5,0;3.4641,-3,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;2.5981,-7.5104,0;0,-2,0;2.5981,-3.5,0;-2.5981,-2.5,0;5.1962,-3,0;-1.7321,-4,0;4.3301,-1.5,0;-4.3375,3.4925,0;-1.7394,-8.9925,0;1.7328,-.0038,0;4.3309,-5.4962,0;-2.9725,3.8625,0;-3.9674,2.1275,0;-.3745,-9.3625,0;-1.3694,-7.6275,0;-2.6025,2.4976,0;-.0044,-7.9976,0;-3.47,2.995,0;-.8719,-8.495,0;-1.3001,.2469,0;1.2979,-5.7469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.0844,-7.9339,0;4.5818,-7.0664,0;4.7668,-7.7489,0;-.5,-1,0;.5,-1,0;2.0981,-4.5,0;3.0981,-4.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;.6144,-7.0664,0;1.1118,-7.9339,0;-.616,-2.933,0;-1.116,-2.067,0;3.2141,-2.567,0;3.7141,-3.433,0;1.116,-2.067,0;.616,-2.933,0;1.4821,-3.433,0;1.9821,-2.567,0;2.1662,.2456,0;4.7643,-5.7456,0;-3.2238,4.2948,0;-3.7162,1.6953,0;-.6257,-9.7948,0;-1.1181,-7.1953,0;

Duplicates DB06796_m1_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.sdf

Formula	C₂₂H₃₀N₄O₁₄P₂
MW	636.45
InChIKey	ZKCUQUAJNFHDFR-JFJMGAEZNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	18
HB_Donor	8
HB_Acceptor	14
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.09
logP	0.1966
PSA	300.46
MR	142.524
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-722.48066
PM7_Total_Energy_ev	-8344.69171
PM7_Electronic_Energy_ev	-83799.2469
PM7_Dipole_Debye	16.08037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.477
PM7_LUMO_Energy_ev	3.732
PM7_COSMO_Area_square_ang	501.94
PM7_COSMO_Volue_cubic_ang	673
PM7_Electron_Affinity_ev	-3.732
PM7_Ionization_Energy_ev	3.477
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	0.1275
PM7_Electronigativity_ev	-0.1275
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	0.0022549937578027466
OPENEYE_Name	2-[2-[carboxylatomethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridyl]methyl]amino]ethyl-[[3-hydroxy-2-methyl-6-(phosphonooxymethyl)-4-pyridyl]methyl]amino]acetate
SMILES	c1c(c(c(nc1COP(=O)(O)O)C)O)CN(CC(=O)[O-])CCN(Cc2cc(nc(c2O)C)COP(=O)(O)O)CC(=O)[O-]
Canonical_SMILES	OC(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CCN(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-2/fC22H30N4O14P2/h33-34,36-37H/q-2
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)
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:13,14,21,22,1,2,15,16,19,20,17,18,9,10,3,4,7,8,11,12,5,6,23,24,25,26,27,29,28,30,33,34,35,36,31,37,38,32,39,40,41,42/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)(33,34,36,37)(35,38)(39,40)(41,42)/rA:72cCCCCCCCCCCCCCCCCCCCCCCNNNNO-O-OOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:-.8675,.4975,0;1.7306,-5.9975,0;;2.5981,-5.5,0;.8675,.4975,0;3.4656,-5.9975,0;-.8675,1.5027,0;1.7306,-7.0027,0;.8675,1.5027,0;3.4656,-7.0027,0;-1.7321,-3,0;4.3301,-2.5,0;2.3856,2.3732,0;4.3331,-7.5001,0;0,-1,0;2.5981,-4.5,0;-1.735,2.0001,0;.8631,-7.5001,0;-.866,-2.5,0;3.4641,-3,0;.866,-2.5,0;1.7321,-3,0;0,2.0104,0;2.5981,-7.5104,0;0,-2,0;2.5981,-3.5,0;-2.5981,-2.5,0;5.1962,-3,0;-1.7321,-4,0;4.3301,-1.5,0;-4.3375,3.4925,0;-1.7394,-8.9925,0;1.7328,-.0038,0;4.3309,-5.4962,0;-2.9725,3.8625,0;-3.9674,2.1275,0;-.3745,-9.3625,0;-1.3694,-7.6275,0;-2.6025,2.4976,0;-.0044,-7.9976,0;-3.47,2.995,0;-.8719,-8.495,0;-1.3001,.2469,0;1.2979,-5.7469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.0844,-7.9339,0;4.5818,-7.0664,0;4.7668,-7.7489,0;-.5,-1,0;.5,-1,0;2.0981,-4.5,0;3.0981,-4.5,0;-1.9837,1.5664,0;-1.4863,2.4339,0;.6144,-7.0664,0;1.1118,-7.9339,0;-.616,-2.933,0;-1.116,-2.067,0;3.2141,-2.567,0;3.7141,-3.433,0;1.116,-2.067,0;.616,-2.933,0;1.4821,-3.433,0;1.9821,-2.567,0;2.1662,.2456,0;4.7643,-5.7456,0;-3.2238,4.2948,0;-3.7162,1.6953,0;-.6257,-9.7948,0;-1.1181,-7.1953,0;
Duplicates	DB06796_m1_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06796_m1_p0.sdf