CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12615_p7 (10389)

Formula C₂₅H₅₃N₆O₁₀

MW 597.73

InChIKey IYDYFVUFSPQPPV-AFSKXKNHNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 94

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 96

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 12

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -5.84

logP -9.173

PSA 283.31

MR 148.676

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 688.12691

PM7_Total_Energy_ev -7807.27463

PM7_Electronic_Energy_ev -84478.16195

PM7_Dipole_Debye 15.14849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.638

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 602.56

PM7_COSMO_Volue_cubic_ang 733.8

PM7_Electron_Affinity_ev -0.629

PM7_Ionization_Energy_ev -9.26

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -4.281

PM7_Electronigativity_ev 4.281

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 1.9791534557235422

OPENEYE_Name [(2~{S},3~{R})-3-azaniumyl-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,4-dihydro-2~{H}-pyran-6-yl]methyl-(2-hydroxyethyl)ammonium

SMILES C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)NC(=O)C(CC[NH3+])O)[NH3+])C[NH2+]CCO

Canonical_SMILES OCC[NH2+]CC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)NC(=O)[C@H](CC[NH3+])O)[NH3+]

InChI 1/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/p+5/fC25H53N6O10/h26-31H/q+5

InChI_3D 1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/p+5/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1

AuxInfo 1/1/N:18,19,1,4,21,22,23,24,5,20,6,2,7,8,9,25,14,13,11,12,10,3,15,16,17,28,26,27,30,31,29,38,39,36,35,32,37,34,33,40,41/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s4;s5;s5;;s8;s9;s10;s11s12;s7;s13;s6s10;s17;;s2;;s21;;s23;s3s21;s7;s8;s22;s3s9;s10s19;s20s23;d3;s2s15;s6s16;s13;s14;s17;s24;s25;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s38;s39;s26;s27;s28;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;5.1579,6.88,0;;3.5533,4.0728,0;.098,9.2171,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.833,9.1967,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8241,8.1967,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.9744,9.7094,0;-.1333,11.0643,0;2.8065,11.7687,0;-1.735,2.0001,0;6.4329,5.3391,0;7.0704,4.5687,0;-3.47,2.995,0;-4.3375,3.4925,0;5.7954,6.1096,0;1.8525,.6702,0;3.8053,2.2304,0;7.7079,3.7982,0;4.1719,6.7131,0;2.4525,10.8334,0;-2.6025,2.4976,0;5.5064,7.8173,0;0,2.0104,0;.0802,8.2122,0;3.5504,8.4836,0;.0936,4.7912,0;1.6276,10.4666,0;-5.205,3.9899,0;6.5659,6.7471,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;-.3957,9.1381,0;-.0665,9.6893,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;2.3244,9.1046,0;1.326,4.1709,0;3.019,5.961,0;1.99,7.7251,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.5204,10.7478,0;.2538,11.3807,0;-.4497,11.4514,0;3.2741,11.5917,0;2.3389,11.9457,0;2.9835,12.2363,0;-1.9837,1.5664,0;-1.4863,2.4339,0;6.0477,5.0204,0;6.8181,5.6579,0;7.4557,4.8874,0;6.6852,4.2499,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-4.5862,3.0587,0;-4.0888,3.9262,0;5.4102,5.7908,0;1.7661,1.1627,0;1.9388,.1777,0;3.421,1.9105,0;4.1896,2.5503,0;8.0932,4.117,0;7.3227,3.4795,0;3.8532,7.0983,0;2.9201,10.6564,0;-2.8512,2.0638,0;3.868,8.0974,0;-.2263,5.1755,0;1.4631,10.9387,0;-5.6373,3.7386,0;6.4824,7.2401,0;2.345,.7565,0;4.1252,1.8461,0;8.0267,3.413,0;1.9849,11.0104,0;-2.3538,2.9313,0;

Duplicates DB12615_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.sdf

Formula	C₂₅H₅₃N₆O₁₀
MW	597.73
InChIKey	IYDYFVUFSPQPPV-AFSKXKNHNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	94
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	96
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	12
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-5.84
logP	-9.173
PSA	283.31
MR	148.676
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	688.12691
PM7_Total_Energy_ev	-7807.27463
PM7_Electronic_Energy_ev	-84478.16195
PM7_Dipole_Debye	15.14849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.638
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	602.56
PM7_COSMO_Volue_cubic_ang	733.8
PM7_Electron_Affinity_ev	-0.629
PM7_Ionization_Energy_ev	-9.26
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-4.281
PM7_Electronigativity_ev	4.281
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	1.9791534557235422
OPENEYE_Name	[(2~{S},3~{R})-3-azaniumyl-2-[(1~{R},2~{S},3~{S},4~{R},6~{S})-6-azaniumyl-4-[[(2~{S})-4-azaniumyl-2-hydroxy-butanoyl]amino]-3-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,4-dihydro-2~{H}-pyran-6-yl]methyl-(2-hydroxyethyl)ammonium
SMILES	C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)NC(=O)C(CC[NH3+])O)[NH3+])C[NH2+]CCO
Canonical_SMILES	OCC[NH2+]CC1=CC[C@H]([C@H](O1)O[C@@H]1[C@@H]([NH3+])C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)[NH2+]C)(C)O)NC(=O)[C@H](CC[NH3+])O)[NH3+]
InChI	1/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/p+5/fC25H53N6O10/h26-31H/q+5
InChI_3D	1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/p+5/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1
AuxInfo	1/1/N:18,19,1,4,21,22,23,24,5,20,6,2,7,8,9,25,14,13,11,12,10,3,15,16,17,28,26,27,30,31,29,38,39,36,35,32,37,34,33,40,41/F:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NN+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s4;s5;s5;;s8;s9;s10;s11s12;s7;s13;s6s10;s17;;s2;;s21;;s23;s3s21;s7;s8;s22;s3s9;s10s19;s20s23;d3;s2s15;s6s16;s13;s14;s17;s24;s25;s11s15;s12s16;s1;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s35;s36;s37;s38;s39;s26;s27;s28;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;5.1579,6.88,0;;3.5533,4.0728,0;.098,9.2171,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;1.833,9.1967,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8241,8.1967,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.9744,9.7094,0;-.1333,11.0643,0;2.8065,11.7687,0;-1.735,2.0001,0;6.4329,5.3391,0;7.0704,4.5687,0;-3.47,2.995,0;-4.3375,3.4925,0;5.7954,6.1096,0;1.8525,.6702,0;3.8053,2.2304,0;7.7079,3.7982,0;4.1719,6.7131,0;2.4525,10.8334,0;-2.6025,2.4976,0;5.5064,7.8173,0;0,2.0104,0;.0802,8.2122,0;3.5504,8.4836,0;.0936,4.7912,0;1.6276,10.4666,0;-5.205,3.9899,0;6.5659,6.7471,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;-.3957,9.1381,0;-.0665,9.6893,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;2.3244,9.1046,0;1.326,4.1709,0;3.019,5.961,0;1.99,7.7251,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.5204,10.7478,0;.2538,11.3807,0;-.4497,11.4514,0;3.2741,11.5917,0;2.3389,11.9457,0;2.9835,12.2363,0;-1.9837,1.5664,0;-1.4863,2.4339,0;6.0477,5.0204,0;6.8181,5.6579,0;7.4557,4.8874,0;6.6852,4.2499,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-4.5862,3.0587,0;-4.0888,3.9262,0;5.4102,5.7908,0;1.7661,1.1627,0;1.9388,.1777,0;3.421,1.9105,0;4.1896,2.5503,0;8.0932,4.117,0;7.3227,3.4795,0;3.8532,7.0983,0;2.9201,10.6564,0;-2.8512,2.0638,0;3.868,8.0974,0;-.2263,5.1755,0;1.4631,10.9387,0;-5.6373,3.7386,0;6.4824,7.2401,0;2.345,.7565,0;4.1252,1.8461,0;8.0267,3.413,0;1.9849,11.0104,0;-2.3538,2.9313,0;
Duplicates	DB12615_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12615_p7.sdf