CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38009_p7 (12211)

Formula C₂₂H₄₂N₄O₁₃

MW 570.59

InChIKey HUAYXMGRIABALH-KKALXBOJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.25

logP -7.5884

PSA 292.01

MR 127.932

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.41844

PM7_Total_Energy_ev -7839.90431

PM7_Electronic_Energy_ev -82024.20181

PM7_Dipole_Debye 13.51222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.823

PM7_LUMO_Energy_ev -5.267

PM7_COSMO_Area_square_ang 502.64

PM7_COSMO_Volue_cubic_ang 644.35

PM7_Electron_Affinity_ev 5.267

PM7_Ionization_Energy_ev 14.823

PM7_Energy_Gap_ev 9.556

PM7_Global_Hardness_ev 4.778

PM7_Global_Softness_ev 0.2092925910422771

PM7_Chemical_Potential_ev -10.045

PM7_Electronigativity_ev 10.045

PM7_Back_Donation_Energy_ev -1.1945

PM7_Electrophilicity_ev 10.55902312683131

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

SMILES C(=O)(C)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CNC(=O)C)O)O)O)[NH3+])[NH3+])CO)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]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)NC(=O)C)O

InChI 1/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/p+2/fC22H42N4O13/h23-26H/q+2

InChI_3D 1S/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/p+2/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1

AuxInfo 1/1/N:20,19,3,21,22,2,1,4,5,16,15,6,9,13,10,12,14,11,7,8,17,18,23,24,26,25,37,28,27,31,35,32,34,36,33,30,29,38,39/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s5;s6;s6;s7s8;;s12;s12;s9;s13;s10;s14;s1;s2;s16;s15;s4;s5;s1s6;s2s21;d1;d2;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s22;s7s17;s8s18;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;s35;s36;s37;s23;s24;/rC:.2991,-1.706,0;-3.7628,5.7645,0;3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;-.366,8.838,0;-1.0214,8.0828,0;.6169,8.6537,0;-.8675,1.5027,0;-.6907,7.1335,0;.8675,1.5027,0;.9477,7.7044,0;.9412,-2.4727,0;-3.1322,4.9884,0;-2.4187,6.8568,0;-2.5903,1.1954,0;3.8053,2.2304,0;4.1719,6.7131,0;.642,-.7667,0;-3.4061,6.6987,0;-.6859,-1.8787,0;-4.7503,5.6064,0;0,2.0104,0;.2956,6.9396,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;.2536,10.4747,0;-2.1251,9.4408,0;2.3441,8.9355,0;-3.5748,1.0198,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.7952,9.0944,0;-1.4581,7.8392,0;.6229,9.1536,0;-1.0404,1.9719,0;-.6995,6.6336,0;1.3597,1.4149,0;1.3836,7.9493,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.5202,4.6731,0;-2.7442,5.3038,0;-2.8169,4.6004,0;-2.3396,6.3631,0;-2.4977,7.3505,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;1.1345,-.6803,0;-3.7214,7.0867,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;-.0629,10.8618,0;-2.6188,9.3618,0;2.5211,9.4031,0;-3.7449,.5497,0;4.1252,1.8461,0;4.3462,7.1818,0;

Duplicates ChEBI38009_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.sdf

Formula	C₂₂H₄₂N₄O₁₃
MW	570.59
InChIKey	HUAYXMGRIABALH-KKALXBOJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.25
logP	-7.5884
PSA	292.01
MR	127.932
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.41844
PM7_Total_Energy_ev	-7839.90431
PM7_Electronic_Energy_ev	-82024.20181
PM7_Dipole_Debye	13.51222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.823
PM7_LUMO_Energy_ev	-5.267
PM7_COSMO_Area_square_ang	502.64
PM7_COSMO_Volue_cubic_ang	644.35
PM7_Electron_Affinity_ev	5.267
PM7_Ionization_Energy_ev	14.823
PM7_Energy_Gap_ev	9.556
PM7_Global_Hardness_ev	4.778
PM7_Global_Softness_ev	0.2092925910422771
PM7_Chemical_Potential_ev	-10.045
PM7_Electronigativity_ev	10.045
PM7_Back_Donation_Energy_ev	-1.1945
PM7_Electrophilicity_ev	10.55902312683131
OPENEYE_Name	[(1~{R},2~{S},3~{R},4~{R},5~{S})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(acetamidomethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-azaniumyl-3-hydroxy-cyclohexyl]ammonium
SMILES	C(=O)(C)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CNC(=O)C)O)O)O)[NH3+])[NH3+])CO)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]2O[C@H](CNC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)NC(=O)C)O
InChI	1/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/p+2/fC22H42N4O13/h23-26H/q+2
InChI_3D	1S/C22H40N4O13/c1-6(28)25-4-10-14(31)16(33)17(34)22(36-10)39-20-9(24)3-8(23)19(18(20)35)38-21-15(32)12(26-7(2)29)13(30)11(5-27)37-21/h8-22,27,30-35H,3-5,23-24H2,1-2H3,(H,25,28)(H,26,29)/p+2/t8-,9+,10-,11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
AuxInfo	1/1/N:20,19,3,21,22,2,1,4,5,16,15,6,9,13,10,12,14,11,7,8,17,18,23,24,26,25,37,28,27,31,35,32,34,36,33,30,29,38,39/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4;s5;s6;s6;s7s8;;s12;s12;s9;s13;s10;s14;s1;s2;s16;s15;s4;s5;s1s6;s2s21;d1;d2;s15s17;s16s18;s9;s10;s11;s12;s13;s14;s22;s7s17;s8s18;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s31;s32;s33;s34;s35;s36;s37;s23;s24;/rC:.2991,-1.706,0;-3.7628,5.7645,0;3.5533,4.0728,0;2.6858,3.5754,0;3.5621,5.0728,0;;1.8182,4.0831,0;2.6946,5.5805,0;-.8675,.4975,0;.8675,.4975,0;1.8182,5.0883,0;-.366,8.838,0;-1.0214,8.0828,0;.6169,8.6537,0;-.8675,1.5027,0;-.6907,7.1335,0;.8675,1.5027,0;.9477,7.7044,0;.9412,-2.4727,0;-3.1322,4.9884,0;-2.4187,6.8568,0;-2.5903,1.1954,0;3.8053,2.2304,0;4.1719,6.7131,0;.642,-.7667,0;-3.4061,6.6987,0;-.6859,-1.8787,0;-4.7503,5.6064,0;0,2.0104,0;.2956,6.9396,0;-1.4629,-1.1481,0;2.5912,.7997,0;.0936,4.7912,0;.2536,10.4747,0;-2.1251,9.4408,0;2.3441,8.9355,0;-3.5748,1.0198,0;1.2132,2.441,0;1.5829,6.9321,0;4.0463,4.1563,0;3.722,3.6021,0;2.3625,3.194,0;4.0538,4.9821,0;-.321,-.3833,0;1.326,4.1709,0;3.019,5.961,0;-1.36,.5838,0;1.0376,.0273,0;1.6509,5.5595,0;-.7952,9.0944,0;-1.4581,7.8392,0;.6229,9.1536,0;-1.0404,1.9719,0;-.6995,6.6336,0;1.3597,1.4149,0;1.3836,7.9493,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.5202,4.6731,0;-2.7442,5.3038,0;-2.8169,4.6004,0;-2.3396,6.3631,0;-2.4977,7.3505,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.1896,2.5503,0;3.421,1.9105,0;3.7033,6.8874,0;4.6406,6.5389,0;1.1345,-.6803,0;-3.7214,7.0867,0;-1.9551,-1.2359,0;2.9122,.4164,0;-.2263,5.1755,0;-.0629,10.8618,0;-2.6188,9.3618,0;2.5211,9.4031,0;-3.7449,.5497,0;4.1252,1.8461,0;4.3462,7.1818,0;
Duplicates	ChEBI38009_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p7.sdf