CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2790_p0 (830)

Formula C₂₁H₄₁N₅O₁₁

MW 539.58

InChIKey XZNUGFQTQHRASN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.65

logP -3.7572

PSA 283.64

MR 120.632

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.44837

PM7_Total_Energy_ev -7311.97441

PM7_Electronic_Energy_ev -73085.49857

PM7_Dipole_Debye 3.39389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev 0.983

PM7_COSMO_Area_square_ang 495.06

PM7_COSMO_Volue_cubic_ang 622.89

PM7_Electron_Affinity_ev -0.983

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 1.7562281910876132

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},4~{a}~{R},6~{S},7~{R},8~{a}~{S})-7-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-3-(methylamino)-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)tetrahydropyran-3,4-diol

SMILES C1C(C(C(C(C1N)OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)N)O)O)NC)O)N)O)O)N

Canonical_SMILES CN[C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)N

InChI 1/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3

InChI_3D 1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/0/N:20,1,2,21,3,4,5,8,16,6,7,10,12,13,14,15,11,9,17,18,19,22,23,24,25,26,35,30,31,32,33,34,27,29,36,28,37/rA:78cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;;s2;s8;s3;s4;s6;s7s9;s10s11;s12;s6;s5;s7;s15;;s16;s3;s4;s5;s6;s7s20;s8s18;s9s17;s16s19;s10;s12;s13;s14;s15;s21;s11s17;s18s19;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;/rC:-5.1807,-.6247,0;.8679,-1.5035,0;-5.1895,.3753,0;-4.3132,-1.1221,0;0,-1.0057,0;7.9252,-1.5175,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;-4.3219,.883,0;-3.4456,-.6144,0;7.918,-.5175,0;2.6012,.5067,0;-3.4456,.3907,0;7.0512,-.0187,0;7.0568,-2.0238,0;;3.4748,-1.0035,0;6.1829,-.525,0;3.4294,2.4127,0;5.943,-3.3736,0;-6.9105,.058,0;-3.6667,-1.885,0;-.5954,-2.6513,0;9.6466,-1.2029,0;4.0722,1.6466,0;2.6038,-1.5046,0;.8679,.5078,0;6.1812,-1.5302,0;-5.4573,2.2148,0;8.511,1.1289,0;1.4712,1.843,0;-2.86,2.0398,0;6.4059,.7452,0;5.3065,-4.1449,0;-1.7228,-.3072,0;5.1981,-.699,0;-5.3495,-1.0953,0;-5.6737,-.5412,0;1.1888,-1.887,0;.5468,-1.8868,0;-5.3637,.844,0;-4.6331,-1.5064,0;-.4925,-.9193,0;8.0986,-1.9864,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;-4.0043,1.2692,0;-3.2728,-1.0836,0;8.4108,-.6017,0;2.922,.8902,0;-2.9529,.3058,0;7.3717,.3651,0;7.3806,-2.4048,0;-.1728,.4692,0;3.6455,-1.4734,0;6.0108,-.0556,0;3.8125,2.7341,0;3.1081,2.7958,0;3.0464,2.0913,0;6.3286,-3.6918,0;5.5573,-3.0554,0;-7.0778,-.4131,0;-7.2349,.4385,0;-3.1747,-1.7958,0;-3.8354,-2.3557,0;-.2733,-3.0337,0;-1.0877,-2.739,0;9.8147,-.732,0;9.9704,-1.5839,0;4.5646,1.7334,0;-5.29,2.6859,0;9.0031,1.2174,0;.9791,1.7543,0;-2.3683,2.1305,0;6.5753,1.2156,0;5.4814,-4.6133,0;

Duplicates ChEBI2790_p0;ChEBI94408_s0_p0;ChEBI95116_s0_p0;ChEBI190734_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.sdf

Formula	C₂₁H₄₁N₅O₁₁
MW	539.58
InChIKey	XZNUGFQTQHRASN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.65
logP	-3.7572
PSA	283.64
MR	120.632
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.44837
PM7_Total_Energy_ev	-7311.97441
PM7_Electronic_Energy_ev	-73085.49857
PM7_Dipole_Debye	3.39389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	0.983
PM7_COSMO_Area_square_ang	495.06
PM7_COSMO_Volue_cubic_ang	622.89
PM7_Electron_Affinity_ev	-0.983
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	1.7562281910876132
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},4~{a}~{R},6~{S},7~{R},8~{a}~{S})-7-amino-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-3-(methylamino)-2,3,4,4~{a},6,7,8,8~{a}-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)tetrahydropyran-3,4-diol
SMILES	C1C(C(C(C(C1N)OC2C(CC3C(O2)C(C(C(O3)OC4C(C(C(C(O4)CO)N)O)O)NC)O)N)O)O)N
Canonical_SMILES	CN[C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)N
InChI	1/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3
InChI_3D	1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/0/N:20,1,2,21,3,4,5,8,16,6,7,10,12,13,14,15,11,9,17,18,19,22,23,24,25,26,35,30,31,32,33,34,27,29,36,28,37/rA:78cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;;s2;s8;s3;s4;s6;s7s9;s10s11;s12;s6;s5;s7;s15;;s16;s3;s4;s5;s6;s7s20;s8s18;s9s17;s16s19;s10;s12;s13;s14;s15;s21;s11s17;s18s19;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;s35;/rC:-5.1807,-.6247,0;.8679,-1.5035,0;-5.1895,.3753,0;-4.3132,-1.1221,0;0,-1.0057,0;7.9252,-1.5175,0;3.4735,.0022,0;1.7371,-1.0057,0;1.7358,0,0;-4.3219,.883,0;-3.4456,-.6144,0;7.918,-.5175,0;2.6012,.5067,0;-3.4456,.3907,0;7.0512,-.0187,0;7.0568,-2.0238,0;;3.4748,-1.0035,0;6.1829,-.525,0;3.4294,2.4127,0;5.943,-3.3736,0;-6.9105,.058,0;-3.6667,-1.885,0;-.5954,-2.6513,0;9.6466,-1.2029,0;4.0722,1.6466,0;2.6038,-1.5046,0;.8679,.5078,0;6.1812,-1.5302,0;-5.4573,2.2148,0;8.511,1.1289,0;1.4712,1.843,0;-2.86,2.0398,0;6.4059,.7452,0;5.3065,-4.1449,0;-1.7228,-.3072,0;5.1981,-.699,0;-5.3495,-1.0953,0;-5.6737,-.5412,0;1.1888,-1.887,0;.5468,-1.8868,0;-5.3637,.844,0;-4.6331,-1.5064,0;-.4925,-.9193,0;8.0986,-1.9864,0;3.966,-.0843,0;1.3044,-.7552,0;2.1697,-.2484,0;-4.0043,1.2692,0;-3.2728,-1.0836,0;8.4108,-.6017,0;2.922,.8902,0;-2.9529,.3058,0;7.3717,.3651,0;7.3806,-2.4048,0;-.1728,.4692,0;3.6455,-1.4734,0;6.0108,-.0556,0;3.8125,2.7341,0;3.1081,2.7958,0;3.0464,2.0913,0;6.3286,-3.6918,0;5.5573,-3.0554,0;-7.0778,-.4131,0;-7.2349,.4385,0;-3.1747,-1.7958,0;-3.8354,-2.3557,0;-.2733,-3.0337,0;-1.0877,-2.739,0;9.8147,-.732,0;9.9704,-1.5839,0;4.5646,1.7334,0;-5.29,2.6859,0;9.0031,1.2174,0;.9791,1.7543,0;-2.3683,2.1305,0;6.5753,1.2156,0;5.4814,-4.6133,0;
Duplicates	ChEBI2790_p0;ChEBI94408_s0_p0;ChEBI95116_s0_p0;ChEBI190734_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2790_p0.sdf