CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21826_p7 (7358)

Formula C₁₉H₃₉N₄O₁₁

MW 499.54

InChIKey KEIJCRBIDGPDMU-MWAQVVSVNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.53

logP -8.2344

PSA 270.32

MR 113.313

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.06287

PM7_Total_Energy_ev -6827.88033

PM7_Electronic_Energy_ev -68816.96958

PM7_Dipole_Debye 24.23704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.172

PM7_LUMO_Energy_ev -9.088

PM7_COSMO_Area_square_ang 442.59

PM7_COSMO_Volue_cubic_ang 565.18

PM7_Electron_Affinity_ev 9.088

PM7_Ionization_Energy_ev 17.172

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -13.13

PM7_Electronigativity_ev 13.13

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 21.32569272637308

OPENEYE_Name [(1~{R},2~{S},3~{S},4~{R},5~{S})-2-[(2~{S},3~{S},4~{R},5~{R})-4-acetamido-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-azaniumyl-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium

SMILES C(=O)(C)NC1C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[NH3+])[NH3+])O

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@@H]2O)NC(=O)C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]

InChI 1/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+3/fC19H39N4O11/h20-23H/q+3

InChI_3D 1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1

AuxInfo 1/1/N:18,2,19,3,1,4,5,8,15,7,6,14,12,11,13,9,10,16,17,20,21,22,23,32,24,27,31,29,28,30,25,26,33,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s3s6;s4;s5;s6;s7;s9s10;s12;s14;s7;s11;s1;s15;s4;s5;s7;s1s6;d1;s3s17;s15s16;s8;s11;s12;s13;s14;s19;s9s16;s10s17;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s32;s20;s21;s22;/rC:.2991,-1.706,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-1.4247,5.9885,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-2.4076,6.1728,0;.8287,4.2596,0;-2.7449,7.1142,0;-2.0928,7.8791,0;-.7725,6.7535,0;.8675,1.5027,0;.9412,-2.4727,0;-1.4878,9.5212,0;1.7647,7.6122,0;3.586,3.4997,0;-2.0393,4.35,0;.642,-.7667,0;-.6859,-1.8787,0;0,2.0104,0;-1.1032,7.7026,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.1331,5.8808,0;-.1578,4.0957,0;-3.8605,8.4625,0;-1.1421,10.4595,0;-.1373,5.9811,0;1.4725,3.1448,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-.9939,5.7347,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-2.412,5.6728,0;.8257,3.7596,0;-3.1794,6.8668,0;-2.5243,8.1317,0;-.3366,6.9983,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-1.0186,9.3483,0;-1.9569,9.6941,0;2.2329,7.4366,0;1.2966,7.7878,0;3.2008,3.181,0;3.9712,3.8185,0;-2.5074,4.5256,0;-1.5712,4.1744,0;1.1345,-.6803,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.3073,5.4121,0;-.3334,3.6275,0;-4.3535,8.3791,0;-.6493,10.5444,0;1.9403,8.0804,0;3.9047,3.1145,0;-2.2149,3.8819,0;

Duplicates ChEBI21826_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.sdf

Formula	C₁₉H₃₉N₄O₁₁
MW	499.54
InChIKey	KEIJCRBIDGPDMU-MWAQVVSVNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.53
logP	-8.2344
PSA	270.32
MR	113.313
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.06287
PM7_Total_Energy_ev	-6827.88033
PM7_Electronic_Energy_ev	-68816.96958
PM7_Dipole_Debye	24.23704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.172
PM7_LUMO_Energy_ev	-9.088
PM7_COSMO_Area_square_ang	442.59
PM7_COSMO_Volue_cubic_ang	565.18
PM7_Electron_Affinity_ev	9.088
PM7_Ionization_Energy_ev	17.172
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-13.13
PM7_Electronigativity_ev	13.13
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	21.32569272637308
OPENEYE_Name	[(1~{R},2~{S},3~{S},4~{R},5~{S})-2-[(2~{S},3~{S},4~{R},5~{R})-4-acetamido-3,5-dihydroxy-tetrahydropyran-2-yl]oxy-5-azaniumyl-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)(C)NC1C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)[NH3+])[NH3+])[NH3+])O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@@H]2O)NC(=O)C)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+3/fC19H39N4O11/h20-23H/q+3
InChI_3D	1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1
AuxInfo	1/1/N:18,2,19,3,1,4,5,8,15,7,6,14,12,11,13,9,10,16,17,20,21,22,23,32,24,27,31,29,28,30,25,26,33,34/F:m/rA:73cCCCCCCCCCCCCCCCCCCCN+N+N+NOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s3s6;s4;s5;s6;s7;s9s10;s12;s14;s7;s11;s1;s15;s4;s5;s7;s1s6;d1;s3s17;s15s16;s8;s11;s12;s13;s14;s19;s9s16;s10s17;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;s30;s31;s32;s20;s21;s22;/rC:.2991,-1.706,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-1.4247,5.9885,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-2.4076,6.1728,0;.8287,4.2596,0;-2.7449,7.1142,0;-2.0928,7.8791,0;-.7725,6.7535,0;.8675,1.5027,0;.9412,-2.4727,0;-1.4878,9.5212,0;1.7647,7.6122,0;3.586,3.4997,0;-2.0393,4.35,0;.642,-.7667,0;-.6859,-1.8787,0;0,2.0104,0;-1.1032,7.7026,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.1331,5.8808,0;-.1578,4.0957,0;-3.8605,8.4625,0;-1.1421,10.4595,0;-.1373,5.9811,0;1.4725,3.1448,0;2.626,5.8729,0;2.1374,6.2894,0;-1.3597,1.4149,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-.321,-.3833,0;-.9939,5.7347,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-2.412,5.6728,0;.8257,3.7596,0;-3.1794,6.8668,0;-2.5243,8.1317,0;-.3366,6.9983,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-1.0186,9.3483,0;-1.9569,9.6941,0;2.2329,7.4366,0;1.2966,7.7878,0;3.2008,3.181,0;3.9712,3.8185,0;-2.5074,4.5256,0;-1.5712,4.1744,0;1.1345,-.6803,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.3073,5.4121,0;-.3334,3.6275,0;-4.3535,8.3791,0;-.6493,10.5444,0;1.9403,8.0804,0;3.9047,3.1145,0;-2.2149,3.8819,0;
Duplicates	ChEBI21826_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p7.sdf