CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31242_m2_p7 (9231)

Formula C₁₇H₃₉N₅O₆

MW 409.53

InChIKey BIDUPMYXGFNAEJ-FDPVCWFHNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 67

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.16

logP -6.4526

PSA 199.02

MR 104.14

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 601.86468

PM7_Total_Energy_ev -5279.34291

PM7_Electronic_Energy_ev -51298.81702

PM7_Dipole_Debye 8.3085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -20.268

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 399.14

PM7_COSMO_Volue_cubic_ang 502.14

PM7_Electron_Affinity_ev -0.887

PM7_Ionization_Energy_ev -9.388

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 1.9303418193438433

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R},6~{S})-4-[(2-azaniumylacetyl)-methyl-amino]-2-[(2~{R},3~{R},6~{S})-3-azaniumyl-6-[(1~{S})-1-azaniumylethyl]tetrahydropyran-2-yl]oxy-3,6-dihydroxy-5-methoxy-cyclohexyl]ammonium

SMILES C(=O)(C[NH3+])N(C1C(C(C(C(C1OC)O)[NH3+])OC2C(CCC(O2)C(C)[NH3+])[NH3+])O)C

Canonical_SMILES CO[C@@H]1[C@H]([C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)N(C(=O)C[NH3+])C

InChI 1/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/fC17H39N5O6/h18-21H/q+4

InChI_3D 1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1

AuxInfo 1/1/N:13,14,15,2,3,16,17,4,11,1,5,6,7,9,8,10,12,20,21,18,19,22,23,25,26,28,24,27/F:m/rA:67cCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s5;s6s8;s6s7;s3;s4;;;;s1;s11s13;s4;s5;s16;s17;s1s6s14;d1;s11s12;s7;s9;s8s12;s10s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s18;s19;s20;s21;/rC:5.368,4.6036,0;;-.8675,.4975,0;.8675,.4975,0;1.559,4.3794,0;3.294,3.3743,0;2.431,4.8794,0;1.5589,3.3794,0;2.422,2.8743,0;3.303,4.3794,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8182,4.0831,0;5.657,2.8958,0;3.9889,6.2581,0;6.354,4.7705,0;-1.4725,3.1448,0;1.8525,.6702,0;-.1647,4.0773,0;7.34,4.9373,0;-2.4108,2.7991,0;5.0195,3.6663,0;4.7305,5.3741,0;0,2.0104,0;1.3075,6.2211,0;3.5416,1.5293,0;1.2132,2.441,0;3.6459,5.3188,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;1.3889,4.8496,0;3.4627,2.9036,0;2.752,5.2628,0;1.0667,3.4672,0;2.0988,2.4928,0;3.7949,4.2902,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.2874,3.9103,0;-1.349,4.256,0;-1.9911,4.5523,0;5.2718,2.5771,0;5.9757,2.5106,0;6.0422,3.2146,0;3.5192,6.4296,0;4.4586,6.0866,0;4.1604,6.7278,0;6.2706,5.2634,0;6.4374,4.2775,0;-1.0033,3.3177,0;1.9388,.1777,0;2.345,.7565,0;-.0784,3.5848,0;-.2511,4.5698,0;7.2566,5.4303,0;7.4234,4.4443,0;-2.238,2.3299,0;-2.5837,3.2683,0;1.4789,6.6908,0;3.3688,1.0601,0;1.7661,1.1627,0;-.6572,3.991,0;7.833,5.0207,0;-2.88,2.6262,0;

Duplicates ChEBI31242_m2_p7;ChEBI37923_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.sdf

Formula	C₁₇H₃₉N₅O₆
MW	409.53
InChIKey	BIDUPMYXGFNAEJ-FDPVCWFHNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	67
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.16
logP	-6.4526
PSA	199.02
MR	104.14
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	601.86468
PM7_Total_Energy_ev	-5279.34291
PM7_Electronic_Energy_ev	-51298.81702
PM7_Dipole_Debye	8.3085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-20.268
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	399.14
PM7_COSMO_Volue_cubic_ang	502.14
PM7_Electron_Affinity_ev	-0.887
PM7_Ionization_Energy_ev	-9.388
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	1.9303418193438433
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R},6~{S})-4-[(2-azaniumylacetyl)-methyl-amino]-2-[(2~{R},3~{R},6~{S})-3-azaniumyl-6-[(1~{S})-1-azaniumylethyl]tetrahydropyran-2-yl]oxy-3,6-dihydroxy-5-methoxy-cyclohexyl]ammonium
SMILES	C(=O)(C[NH3+])N(C1C(C(C(C(C1OC)O)[NH3+])OC2C(CCC(O2)C(C)[NH3+])[NH3+])O)C
Canonical_SMILES	CO[C@@H]1[C@H]([C@@H](O)[C@@H]([C@H]([C@@H]1O)[NH3+])O[C@H]1O[C@@H](CC[C@H]1[NH3+])[C@@H]([NH3+])C)N(C(=O)C[NH3+])C
InChI	1/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/fC17H39N5O6/h18-21H/q+4
InChI_3D	1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1
AuxInfo	1/1/N:13,14,15,2,3,16,17,4,11,1,5,6,7,9,8,10,12,20,21,18,19,22,23,25,26,28,24,27/F:m/rA:67cCCCCCCCCCCCCCCCCCN+N+N+N+NOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s5;s5;s6s8;s6s7;s3;s4;;;;s1;s11s13;s4;s5;s16;s17;s1s6s14;d1;s11s12;s7;s9;s8s12;s10s15;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s18;s19;s20;s21;/rC:5.368,4.6036,0;;-.8675,.4975,0;.8675,.4975,0;1.559,4.3794,0;3.294,3.3743,0;2.431,4.8794,0;1.5589,3.3794,0;2.422,2.8743,0;3.303,4.3794,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8182,4.0831,0;5.657,2.8958,0;3.9889,6.2581,0;6.354,4.7705,0;-1.4725,3.1448,0;1.8525,.6702,0;-.1647,4.0773,0;7.34,4.9373,0;-2.4108,2.7991,0;5.0195,3.6663,0;4.7305,5.3741,0;0,2.0104,0;1.3075,6.2211,0;3.5416,1.5293,0;1.2132,2.441,0;3.6459,5.3188,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;1.3889,4.8496,0;3.4627,2.9036,0;2.752,5.2628,0;1.0667,3.4672,0;2.0988,2.4928,0;3.7949,4.2902,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.2874,3.9103,0;-1.349,4.256,0;-1.9911,4.5523,0;5.2718,2.5771,0;5.9757,2.5106,0;6.0422,3.2146,0;3.5192,6.4296,0;4.4586,6.0866,0;4.1604,6.7278,0;6.2706,5.2634,0;6.4374,4.2775,0;-1.0033,3.3177,0;1.9388,.1777,0;2.345,.7565,0;-.0784,3.5848,0;-.2511,4.5698,0;7.2566,5.4303,0;7.4234,4.4443,0;-2.238,2.3299,0;-2.5837,3.2683,0;1.4789,6.6908,0;3.3688,1.0601,0;1.7661,1.1627,0;-.6572,3.991,0;7.833,5.0207,0;-2.88,2.6262,0;
Duplicates	ChEBI31242_m2_p7;ChEBI37923_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31242_m2_p7.sdf