CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21826_p0 (7357)

Formula C₁₉H₃₆N₄O₁₁

MW 496.51

InChIKey KEIJCRBIDGPDMU-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 15

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.53

logP -3.9831

PSA 265.46

MR 109.54

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.44051

PM7_Total_Energy_ev -6813.12191

PM7_Electronic_Energy_ev -64806.32843

PM7_Dipole_Debye 8.44403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev 0.684

PM7_COSMO_Area_square_ang 451.49

PM7_COSMO_Volue_cubic_ang 557.32

PM7_Electron_Affinity_ev -0.684

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 10.233

PM7_Global_Hardness_ev 5.1165

PM7_Global_Softness_ev 0.1954461057363432

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.279125

PM7_Electrophilicity_ev 1.9199703166226914

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

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

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)/f/h23H

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)/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:70cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2991,-1.706,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;.9412,-2.4727,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;-2.9921,5.5085,0;.642,-.7667,0;-.6859,-1.8787,0;0,2.0104,0;-2.0561,8.8611,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.0859,7.0393,0;-.8976,3.9727,0;-4.8134,9.621,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;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;-1.9467,6.8932,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-1.9714,10.5068,0;-2.9098,10.8526,0;2.258,7.6942,0;1.4471,7.9984,0;3.4117,3.0311,0;4.079,3.5832,0;-3.4854,5.4265,0;-2.6745,5.1224,0;1.1345,-.6803,0;-1.9551,-1.2359,0;2.9122,.4164,0;-5.2601,6.5706,0;-1.0733,3.5046,0;-5.3064,9.5376,0;-1.6022,11.7029,0;

Duplicates ChEBI21826_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.sdf

Formula	C₁₉H₃₆N₄O₁₁
MW	496.51
InChIKey	KEIJCRBIDGPDMU-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	15
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.53
logP	-3.9831
PSA	265.46
MR	109.54
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.44051
PM7_Total_Energy_ev	-6813.12191
PM7_Electronic_Energy_ev	-64806.32843
PM7_Dipole_Debye	8.44403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	0.684
PM7_COSMO_Area_square_ang	451.49
PM7_COSMO_Volue_cubic_ang	557.32
PM7_Electron_Affinity_ev	-0.684
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	10.233
PM7_Global_Hardness_ev	5.1165
PM7_Global_Softness_ev	0.1954461057363432
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.279125
PM7_Electrophilicity_ev	1.9199703166226914
OPENEYE_Name	~{N}-[(2~{S},3~{S},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-tetrahydropyran-4-yl]acetamide
SMILES	C(=O)(C)NC1C(COC(C1O)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)O)N)N)N)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]2OC[C@@H]([C@H]([C@@H]2O)NC(=O)C)O)N)[C@@H]([C@H]([C@@H]1O)O)N
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)/f/h23H
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)/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:70cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.2991,-1.706,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;;-2.3775,7.147,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;.8675,.4975,0;-3.3604,7.3313,0;.8287,4.2596,0;-3.6978,8.2727,0;-3.0456,9.0376,0;-1.7253,7.9119,0;.8675,1.5027,0;.9412,-2.4727,0;-2.4406,10.6797,0;1.7647,7.6122,0;3.586,3.4997,0;-2.9921,5.5085,0;.642,-.7667,0;-.6859,-1.8787,0;0,2.0104,0;-2.0561,8.8611,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.0859,7.0393,0;-.8976,3.9727,0;-4.8134,9.621,0;-2.0949,11.618,0;-.6137,6.5604,0;1.2132,2.441,0;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;-1.9467,6.8932,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;1.0376,.0273,0;-3.3648,6.8313,0;.8257,3.7596,0;-4.1323,8.0253,0;-3.4771,9.2902,0;-1.2894,8.1568,0;1.3597,1.4149,0;1.3245,-2.1517,0;.5578,-2.7937,0;1.2622,-2.856,0;-1.9714,10.5068,0;-2.9098,10.8526,0;2.258,7.6942,0;1.4471,7.9984,0;3.4117,3.0311,0;4.079,3.5832,0;-3.4854,5.4265,0;-2.6745,5.1224,0;1.1345,-.6803,0;-1.9551,-1.2359,0;2.9122,.4164,0;-5.2601,6.5706,0;-1.0733,3.5046,0;-5.3064,9.5376,0;-1.6022,11.7029,0;
Duplicates	ChEBI21826_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21826_p0.sdf