CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38009_p0 (12210)

Formula C₂₂H₄₀N₄O₁₃

MW 568.58

InChIKey HUAYXMGRIABALH-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -6.25

logP -4.7542

PSA 288.77

MR 125.417

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -581.66881

PM7_Total_Energy_ev -7827.07281

PM7_Electronic_Energy_ev -79751.93001

PM7_Dipole_Debye 4.28688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 506.26

PM7_COSMO_Volue_cubic_ang 645.93

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 10.46

PM7_Global_Hardness_ev 5.23

PM7_Global_Softness_ev 0.19120458891013384

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.3075

PM7_Electrophilicity_ev 1.8736452198852773

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,6-diamino-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl]acetamide

SMILES C(=O)(C)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CNC(=O)C)O)O)O)N)N)CO)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2[C@H](N)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)N)[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)/f/h25-26H

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)/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:79cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2991,-1.706,0;-3.5457,4.4815,0;3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;-.1488,7.555,0;-.8043,6.7998,0;.8341,7.3707,0;-.8675,1.5027,0;-.4735,5.8505,0;.8675,1.5027,0;1.1648,6.4214,0;.9412,-2.4727,0;-2.9151,3.7054,0;-2.2015,5.5738,0;-2.5903,1.1954,0;3.546,1.5266,0;3.9126,6.0094,0;.642,-.7667,0;-3.1889,5.4157,0;-.6859,-1.8787,0;-4.5331,4.3234,0;0,2.0104,0;.5127,5.6566,0;-1.4629,-1.1481,0;1.8525,.6702,0;.5734,4.2148,0;.4707,9.1917,0;-1.908,8.1578,0;2.5612,7.6525,0;-3.5748,1.0198,0;1.2132,2.441,0;1.8001,5.6491,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;-.5781,7.8114,0;-1.241,6.5562,0;.84,7.8706,0;-1.0404,1.9719,0;-.4824,5.3506,0;1.3597,1.4149,0;1.6008,6.6663,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.3031,3.3901,0;-2.527,4.0208,0;-2.5997,3.3174,0;-2.1225,5.0801,0;-2.2806,6.0675,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.1345,-.6803,0;-3.5043,5.8037,0;-1.9551,-1.2359,0;2.1735,.2869,0;.2536,4.599,0;.1543,9.5788,0;-2.4017,8.0788,0;2.7382,8.1201,0;-3.7449,.5497,0;

Duplicates ChEBI38009_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.sdf

Formula	C₂₂H₄₀N₄O₁₃
MW	568.58
InChIKey	HUAYXMGRIABALH-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-6.25
logP	-4.7542
PSA	288.77
MR	125.417
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-581.66881
PM7_Total_Energy_ev	-7827.07281
PM7_Electronic_Energy_ev	-79751.93001
PM7_Dipole_Debye	4.28688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	506.26
PM7_COSMO_Volue_cubic_ang	645.93
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	10.46
PM7_Global_Hardness_ev	5.23
PM7_Global_Softness_ev	0.19120458891013384
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.3075
PM7_Electrophilicity_ev	1.8736452198852773
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-acetamido-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,6-diamino-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl]acetamide
SMILES	C(=O)(C)NC1C(C(OC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CNC(=O)C)O)O)O)N)N)CO)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2[C@H](N)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)N)[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)/f/h25-26H
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)/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:79cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2991,-1.706,0;-3.5457,4.4815,0;3.294,3.3691,0;2.4265,2.8717,0;3.3028,4.3691,0;;1.5589,3.3794,0;2.4353,4.8768,0;-.8675,.4975,0;.8675,.4975,0;1.5589,4.3845,0;-.1488,7.555,0;-.8043,6.7998,0;.8341,7.3707,0;-.8675,1.5027,0;-.4735,5.8505,0;.8675,1.5027,0;1.1648,6.4214,0;.9412,-2.4727,0;-2.9151,3.7054,0;-2.2015,5.5738,0;-2.5903,1.1954,0;3.546,1.5266,0;3.9126,6.0094,0;.642,-.7667,0;-3.1889,5.4157,0;-.6859,-1.8787,0;-4.5331,4.3234,0;0,2.0104,0;.5127,5.6566,0;-1.4629,-1.1481,0;1.8525,.6702,0;.5734,4.2148,0;.4707,9.1917,0;-1.908,8.1578,0;2.5612,7.6525,0;-3.5748,1.0198,0;1.2132,2.441,0;1.8001,5.6491,0;3.787,3.4525,0;3.4627,2.8984,0;2.1032,2.4902,0;3.7945,4.2784,0;-.321,-.3833,0;1.0667,3.4672,0;2.7597,5.2573,0;-1.36,.5838,0;1.0376,.0273,0;1.3916,4.8557,0;-.5781,7.8114,0;-1.241,6.5562,0;.84,7.8706,0;-1.0404,1.9719,0;-.4824,5.3506,0;1.3597,1.4149,0;1.6008,6.6663,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-3.3031,3.3901,0;-2.527,4.0208,0;-2.5997,3.3174,0;-2.1225,5.0801,0;-2.2806,6.0675,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;1.1345,-.6803,0;-3.5043,5.8037,0;-1.9551,-1.2359,0;2.1735,.2869,0;.2536,4.599,0;.1543,9.5788,0;-2.4017,8.0788,0;2.7382,8.1201,0;-3.7449,.5497,0;
Duplicates	ChEBI38009_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38009_p0.sdf