CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00955_p7 (1121)

Formula C₂₁H₄₆N₅O₇

MW 480.62

InChIKey CIDUJQMULVCIBT-XGQVVCJANA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 79

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.2

logP -7.4035

PSA 213.75

MR 124.122

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 898.31374

PM7_Total_Energy_ev -6145.49444

PM7_Electronic_Energy_ev -63167.28164

PM7_Dipole_Debye 21.14529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -22.233

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 489.17

PM7_COSMO_Volue_cubic_ang 599.5

PM7_Electron_Affinity_ev -0.756

PM7_Ionization_Energy_ev -9.317

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 1.9638302296876677

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

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

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

InChI 1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/fC21H46N5O7/h22-26H/q+5

InChI_3D 1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1

AuxInfo 1/1/N:18,17,19,21,1,3,4,20,5,2,6,7,8,13,12,10,11,9,14,15,16,24,22,23,25,26,30,29,31,28,27,32,33/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.294,3.3691,0;-1.1083,8.7056,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-1.4231,6.9993,0;1.5589,3.3794,0;2.4353,4.8768,0;-.4402,6.815,0;1.5589,4.3845,0;.8675,1.5027,0;.212,7.5799,0;-1.7604,7.9407,0;-2.876,9.289,0;4.3482,7.181,0;-4.1345,6.5404,0;-1.735,2.0001,0;3.9998,6.2437,0;1.8525,.6702,0;3.546,1.5266,0;-2.6025,2.4976,0;-3.1485,6.7073,0;3.6513,5.3064,0;0,2.0104,0;-.1187,8.5291,0;-1.0548,5.1765,0;.5734,4.2148,0;-2.6294,7.4458,0;1.2132,2.441,0;1.3236,6.2284,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;3.787,3.4525,0;3.4627,2.8984,0;-.9354,9.1748,0;-1.5398,8.9581,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-1.4275,6.4993,0;1.0667,3.4672,0;2.7597,5.2573,0;-.0094,6.5612,0;1.3916,4.8557,0;1.3597,1.4149,0;.6479,7.8248,0;-2.4908,9.6077,0;-3.2613,8.9702,0;-3.1948,9.6742,0;3.8796,7.3553,0;4.8169,7.0068,0;4.5225,7.6497,0;-4.0511,6.0474,0;-4.218,7.0334,0;-4.6275,6.457,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4684,6.0695,0;3.5311,6.4179,0;1.7661,1.1627,0;1.9388,.1777,0;3.1617,1.2068,0;3.9303,1.8465,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0651,6.2143,0;4.12,5.1321,0;-1.548,5.0945,0;.4006,3.7456,0;-3.0609,7.6984,0;2.345,.7565,0;3.8659,1.1423,0;-3.0362,2.7463,0;-3.232,7.2003,0;3.1826,5.4806,0;

Duplicates DB00955_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.sdf

Formula	C₂₁H₄₆N₅O₇
MW	480.62
InChIKey	CIDUJQMULVCIBT-XGQVVCJANA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	79
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.2
logP	-7.4035
PSA	213.75
MR	124.122
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	898.31374
PM7_Total_Energy_ev	-6145.49444
PM7_Electronic_Energy_ev	-63167.28164
PM7_Dipole_Debye	21.14529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-22.233
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	489.17
PM7_COSMO_Volue_cubic_ang	599.5
PM7_Electron_Affinity_ev	-0.756
PM7_Ionization_Energy_ev	-9.317
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	1.9638302296876677
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-azaniumyl-4-[[(2~{S},3~{R})-3-azaniumyl-6-(azaniumylmethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-3,5-dihydroxy-5-methyl-4-(methylammonio)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]-ethyl-ammonium
SMILES	C1=C(OC(C(C1)[NH3+])OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH2+]CC)[NH3+])C[NH3+]
Canonical_SMILES	CC[NH2+][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]1OC(=CC[C@H]1[NH3+])C[NH3+]
InChI	1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/fC21H46N5O7/h22-26H/q+5
InChI_3D	1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
AuxInfo	1/1/N:18,17,19,21,1,3,4,20,5,2,6,7,8,13,12,10,11,9,14,15,16,24,22,23,25,26,30,29,31,28,27,32,33/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s7;s8;s9;s10s11;s6;s12;s5s9;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s12;s13;s16;s10s14;s11s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;s22;s23;s24;s25;s26;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.294,3.3691,0;-1.1083,8.7056,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;-1.4231,6.9993,0;1.5589,3.3794,0;2.4353,4.8768,0;-.4402,6.815,0;1.5589,4.3845,0;.8675,1.5027,0;.212,7.5799,0;-1.7604,7.9407,0;-2.876,9.289,0;4.3482,7.181,0;-4.1345,6.5404,0;-1.735,2.0001,0;3.9998,6.2437,0;1.8525,.6702,0;3.546,1.5266,0;-2.6025,2.4976,0;-3.1485,6.7073,0;3.6513,5.3064,0;0,2.0104,0;-.1187,8.5291,0;-1.0548,5.1765,0;.5734,4.2148,0;-2.6294,7.4458,0;1.2132,2.441,0;1.3236,6.2284,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;3.787,3.4525,0;3.4627,2.8984,0;-.9354,9.1748,0;-1.5398,8.9581,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;-1.4275,6.4993,0;1.0667,3.4672,0;2.7597,5.2573,0;-.0094,6.5612,0;1.3916,4.8557,0;1.3597,1.4149,0;.6479,7.8248,0;-2.4908,9.6077,0;-3.2613,8.9702,0;-3.1948,9.6742,0;3.8796,7.3553,0;4.8169,7.0068,0;4.5225,7.6497,0;-4.0511,6.0474,0;-4.218,7.0334,0;-4.6275,6.457,0;-1.4863,2.4339,0;-1.9837,1.5664,0;4.4684,6.0695,0;3.5311,6.4179,0;1.7661,1.1627,0;1.9388,.1777,0;3.1617,1.2068,0;3.9303,1.8465,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0651,6.2143,0;4.12,5.1321,0;-1.548,5.0945,0;.4006,3.7456,0;-3.0609,7.6984,0;2.345,.7565,0;3.8659,1.1423,0;-3.0362,2.7463,0;-3.232,7.2003,0;3.1826,5.4806,0;
Duplicates	DB00955_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00955_p7.sdf