CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13540_p7 (11298)

Formula C₂₂H₄₇N₅O₁₂

MW 573.64

InChIKey UDIIBEDMEYAVNG-ADYNVAGBNA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 12

HB_Acceptor 8

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -7.41

logP -10.3101

PSA 307.16

MR 132.993

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 305.51871

PM7_Total_Energy_ev -7775.10344

PM7_Electronic_Energy_ev -82026.6589

PM7_Dipole_Debye 29.06547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.415

PM7_LUMO_Energy_ev -9.437

PM7_COSMO_Area_square_ang 535.19

PM7_COSMO_Volue_cubic_ang 667.39

PM7_Electron_Affinity_ev 9.437

PM7_Ionization_Energy_ev 18.415

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -13.926

PM7_Electronigativity_ev 13.926

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 21.600966362218756

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-azaniumyl-6-[[(2~{S})-3-azaniumyl-2-hydroxy-propanoyl]amino]-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(azaniumylmethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium

SMILES C(=O)(C(C[NH3+])O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)[NH2+]C)O)O)OC3C(C(C(C(O3)C[NH3+])O)O)O)[NH3+]

Canonical_SMILES [NH3+]C[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)O)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/p+4/fC22H47N5O12/h23-27H/q+4

InChI_3D 1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/p+4/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1

AuxInfo 1/1/N:18,19,2,21,20,3,4,5,22,14,12,11,13,10,9,7,8,6,1,15,16,17,25,24,23,27,26,37,34,33,35,32,31,28,36,29,30,38,39/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s4;s5;s6;s7s8;;s11;s11;s12;s9;s13;s3s6;s17;;s14;;s1s21;s4;s20;s21;s1s5;s6s19;d1;s3s15;s14s16;s9;s10;s11;s12;s13;s17;s22;s7s16;s8s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s23;s24;s25;s27;/rC:-3.3948,-1.0604,0;-4.5715,1.1412,0;.8675,1.5027,0;-4.5803,2.1412,0;-3.704,.6438,0;;-3.7128,2.6489,0;-2.8364,1.1515,0;-.8675,.4975,0;-2.8364,2.1567,0;-6.3823,6.2339,0;-5.5237,6.7466,0;-6.3734,5.2339,0;-4.6473,6.2543,0;-.8675,1.5027,0;-5.497,4.7416,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;-2.9193,5.9775,0;-2.1017,-2.5862,0;-2.7482,-1.8233,0;-6.3013,1.8238,0;-1.9319,5.8194,0;-1.4551,-3.349,0;-3.0574,-.1191,0;.642,-.7667,0;-4.3787,-1.2389,0;0,2.0104,0;-4.6295,5.2493,0;-1.2077,-.4429,0;-2.2509,3.8058,0;-8.1023,5.9113,0;-6.6668,8.0716,0;-6.9541,3.583,0;1.4629,-1.1481,0;-3.5111,-2.4699,0;-4.8482,3.9806,0;-1.852,1.3271,0;-4.7402,.6705,0;-5.0645,1.2247,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.7546,2.6099,0;-4.0238,.2595,0;-.321,-.3833,0;-3.3952,3.0351,0;-2.6636,.6824,0;-1.36,.5838,0;-2.3437,2.0718,0;-6.5593,6.7015,0;-5.2072,7.1337,0;-6.8666,5.3158,0;-4.4827,6.7264,0;-1.0404,1.9719,0;-5.8146,4.3554,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-2.8402,6.4713,0;-2.9983,5.4838,0;-2.4831,-2.9094,0;-1.7202,-2.2629,0;-2.3668,-1.5,0;-6.2106,1.3321,0;-6.392,2.3155,0;-1.8528,6.3131,0;-2.0109,5.3257,0;-1.0737,-3.0257,0;-1.8366,-3.6723,0;-2.5654,-.0298,0;1.0254,-.4456,0;-1.6999,-.5306,0;-1.7591,3.8965,0;-8.4278,6.2908,0;-6.5023,8.5437,0;-7.4455,3.4909,0;1.9551,-1.2359,0;-3.9818,-2.3012,0;-6.793,1.7332,0;-1.4382,5.7404,0;-1.1318,-3.7305,0;.9631,-1.15,0;

Duplicates DB13540_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.sdf

Formula	C₂₂H₄₇N₅O₁₂
MW	573.64
InChIKey	UDIIBEDMEYAVNG-ADYNVAGBNA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	12
HB_Acceptor	8
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-7.41
logP	-10.3101
PSA	307.16
MR	132.993
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	305.51871
PM7_Total_Energy_ev	-7775.10344
PM7_Electronic_Energy_ev	-82026.6589
PM7_Dipole_Debye	29.06547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.415
PM7_LUMO_Energy_ev	-9.437
PM7_COSMO_Area_square_ang	535.19
PM7_COSMO_Volue_cubic_ang	667.39
PM7_Electron_Affinity_ev	9.437
PM7_Ionization_Energy_ev	18.415
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-13.926
PM7_Electronigativity_ev	13.926
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	21.600966362218756
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-azaniumyl-6-[[(2~{S})-3-azaniumyl-2-hydroxy-propanoyl]amino]-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(azaniumylmethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-5-methyl-tetrahydropyran-4-yl]-methyl-ammonium
SMILES	C(=O)(C(C[NH3+])O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)[NH2+]C)O)O)OC3C(C(C(C(O3)C[NH3+])O)O)O)[NH3+]
Canonical_SMILES	[NH3+]C[C@@H](C(=O)N[C@@H]1C[C@H]([NH3+])[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)O)O[C@H]1O[C@H](C[NH3+])[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/p+4/fC22H47N5O12/h23-27H/q+4
InChI_3D	1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)/p+4/t7-,8+,9-,10+,11+,12-,13+,14-,15+,16+,17-,18+,20+,21+,22-/m0/s1
AuxInfo	1/1/N:18,19,2,21,20,3,4,5,22,14,12,11,13,10,9,7,8,6,1,15,16,17,25,24,23,27,26,37,34,33,35,32,31,28,36,29,30,38,39/F:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s4;s5;s6;s7s8;;s11;s11;s12;s9;s13;s3s6;s17;;s14;;s1s21;s4;s20;s21;s1s5;s6s19;d1;s3s15;s14s16;s9;s10;s11;s12;s13;s17;s22;s7s16;s8s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s27;s31;s32;s33;s34;s35;s36;s37;s23;s24;s25;s27;/rC:-3.3948,-1.0604,0;-4.5715,1.1412,0;.8675,1.5027,0;-4.5803,2.1412,0;-3.704,.6438,0;;-3.7128,2.6489,0;-2.8364,1.1515,0;-.8675,.4975,0;-2.8364,2.1567,0;-6.3823,6.2339,0;-5.5237,6.7466,0;-6.3734,5.2339,0;-4.6473,6.2543,0;-.8675,1.5027,0;-5.497,4.7416,0;.8675,.4975,0;2.5912,.7997,0;-.1246,-1.4087,0;-2.9193,5.9775,0;-2.1017,-2.5862,0;-2.7482,-1.8233,0;-6.3013,1.8238,0;-1.9319,5.8194,0;-1.4551,-3.349,0;-3.0574,-.1191,0;.642,-.7667,0;-4.3787,-1.2389,0;0,2.0104,0;-4.6295,5.2493,0;-1.2077,-.4429,0;-2.2509,3.8058,0;-8.1023,5.9113,0;-6.6668,8.0716,0;-6.9541,3.583,0;1.4629,-1.1481,0;-3.5111,-2.4699,0;-4.8482,3.9806,0;-1.852,1.3271,0;-4.7402,.6705,0;-5.0645,1.2247,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.7546,2.6099,0;-4.0238,.2595,0;-.321,-.3833,0;-3.3952,3.0351,0;-2.6636,.6824,0;-1.36,.5838,0;-2.3437,2.0718,0;-6.5593,6.7015,0;-5.2072,7.1337,0;-6.8666,5.3158,0;-4.4827,6.7264,0;-1.0404,1.9719,0;-5.8146,4.3554,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;.1964,-1.792,0;-.4456,-1.0254,0;-.508,-1.7297,0;-2.8402,6.4713,0;-2.9983,5.4838,0;-2.4831,-2.9094,0;-1.7202,-2.2629,0;-2.3668,-1.5,0;-6.2106,1.3321,0;-6.392,2.3155,0;-1.8528,6.3131,0;-2.0109,5.3257,0;-1.0737,-3.0257,0;-1.8366,-3.6723,0;-2.5654,-.0298,0;1.0254,-.4456,0;-1.6999,-.5306,0;-1.7591,3.8965,0;-8.4278,6.2908,0;-6.5023,8.5437,0;-7.4455,3.4909,0;1.9551,-1.2359,0;-3.9818,-2.3012,0;-6.793,1.7332,0;-1.4382,5.7404,0;-1.1318,-3.7305,0;.9631,-1.15,0;
Duplicates	DB13540_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13540_p7.sdf