CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177756_p0 (94017)

Formula C₁₉H₃₈N₆O₁₁

MW 526.54

InChIKey XCSTZNJIQFIVPE-ZFJUVRDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 17

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -7.51

logP -3.0202

PSA 320.49

MR 115.172

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -482.23811

PM7_Total_Energy_ev -7212.93441

PM7_Electronic_Energy_ev -72698.85315

PM7_Dipole_Debye 5.63403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.9

PM7_LUMO_Energy_ev 0.974

PM7_COSMO_Area_square_ang 458.04

PM7_COSMO_Volue_cubic_ang 600.73

PM7_Electron_Affinity_ev -0.974

PM7_Ionization_Energy_ev 9.9

PM7_Energy_Gap_ev 10.874

PM7_Global_Hardness_ev 5.437

PM7_Global_Softness_ev 0.18392495861688432

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.35925

PM7_Electrophilicity_ev 1.8317425970204158

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

SMILES C(=O)(N)OCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)O)N)O

Canonical_SMILES NC[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](COC(=O)N)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/f/h25H2

InChI_3D 1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

AuxInfo 1/1/N:2,18,19,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,1,25,21,22,23,24,20,29,33,31,30,32,26,34,28,27,35,36/F:m/rA:74cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s15;s14;s1;s3;s4;s5;s6;s18;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s1s19;s7s16;s8s17;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:-3.9149,.0795,0;1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;;-1.684,5.2848,0;.2387,4.505,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;-2.6669,5.469,0;.5694,3.5559,0;-3.0042,6.4104,0;-.8675,1.5027,0;-2.3521,7.1754,0;-1.0318,6.0497,0;.8675,1.5027,0;-2.0063,8.1137,0;-2.5903,1.1954,0;-4.8994,-.0961,0;1.5055,6.9085,0;3.3267,2.796,0;1.1236,-1.3417,0;-2.2986,3.6463,0;-1.6606,9.052,0;-3.2707,-.6853,0;0,2.0104,0;-1.3625,6.9989,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.3923,5.177,0;-.4171,3.3919,0;-4.1198,7.7587,0;-3.5748,1.0198,0;-.3966,5.2774,0;1.2132,2.441,0;2.3667,5.1691,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.321,-.3833,0;-1.2532,5.031,0;-.1973,4.2602,0;1.9905,3.1268,0;-1.36,.5838,0;1.0376,.0273,0;-2.6713,4.969,0;.5664,3.0559,0;-3.4387,6.163,0;-1.0404,1.9719,0;-2.7836,7.4279,0;-.5959,6.2946,0;1.3597,1.4149,0;-1.5372,7.9408,0;-2.4755,8.2866,0;-2.6781,1.6877,0;-2.5025,.7032,0;-5.0695,-.5663,0;-5.2216,.2863,0;1.1878,7.2946,0;1.9987,6.9905,0;3.8197,2.8794,0;3.1524,2.3273,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.7918,3.5643,0;-1.981,3.2601,0;-1.1679,9.1369,0;-1.9805,9.4363,0;-1.1407,-1.5305,0;2.9122,.4164,0;-4.5666,4.7084,0;-.5927,2.9238,0;-4.6128,7.6753,0;

Duplicates ChEBI177756_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.sdf

Formula	C₁₉H₃₈N₆O₁₁
MW	526.54
InChIKey	XCSTZNJIQFIVPE-ZFJUVRDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	17
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-7.51
logP	-3.0202
PSA	320.49
MR	115.172
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-482.23811
PM7_Total_Energy_ev	-7212.93441
PM7_Electronic_Energy_ev	-72698.85315
PM7_Dipole_Debye	5.63403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.9
PM7_LUMO_Energy_ev	0.974
PM7_COSMO_Area_square_ang	458.04
PM7_COSMO_Volue_cubic_ang	600.73
PM7_Electron_Affinity_ev	-0.974
PM7_Ionization_Energy_ev	9.9
PM7_Energy_Gap_ev	10.874
PM7_Global_Hardness_ev	5.437
PM7_Global_Softness_ev	0.18392495861688432
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.35925
PM7_Electrophilicity_ev	1.8317425970204158
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-4-amino-6-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4,6-diamino-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,5-dihydroxy-tetrahydropyran-2-yl]methyl carbamate
SMILES	C(=O)(N)OCC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CN)O)O)N)N)N)O)N)O
Canonical_SMILES	NC[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](COC(=O)N)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/f/h25H2
InChI_3D	1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1
AuxInfo	1/1/N:2,18,19,3,4,15,14,5,6,9,13,11,10,12,7,8,16,17,1,25,21,22,23,24,20,29,33,31,30,32,26,34,28,27,35,36/F:m/rA:74cCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s3;s4;s5;s5;s6;s7s8;s11;s9;s13;s6;s10;s15;s14;s1;s3;s4;s5;s6;s18;d1;s14s17;s15s16;s9;s10;s11;s12;s13;s1s19;s7s16;s8s17;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:-3.9149,.0795,0;1.8737,5.0857,0;.8908,5.27,0;2.2111,4.1443,0;;-1.684,5.2848,0;.2387,4.505,0;1.5589,3.3794,0;-.8675,.4975,0;.8675,.4975,0;-2.6669,5.469,0;.5694,3.5559,0;-3.0042,6.4104,0;-.8675,1.5027,0;-2.3521,7.1754,0;-1.0318,6.0497,0;.8675,1.5027,0;-2.0063,8.1137,0;-2.5903,1.1954,0;-4.8994,-.0961,0;1.5055,6.9085,0;3.3267,2.796,0;1.1236,-1.3417,0;-2.2986,3.6463,0;-1.6606,9.052,0;-3.2707,-.6853,0;0,2.0104,0;-1.3625,6.9989,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.3923,5.177,0;-.4171,3.3919,0;-4.1198,7.7587,0;-3.5748,1.0198,0;-.3966,5.2774,0;1.2132,2.441,0;2.3667,5.1691,0;1.8782,5.5857,0;.46,5.5238,0;2.6456,4.3917,0;-.321,-.3833,0;-1.2532,5.031,0;-.1973,4.2602,0;1.9905,3.1268,0;-1.36,.5838,0;1.0376,.0273,0;-2.6713,4.969,0;.5664,3.0559,0;-3.4387,6.163,0;-1.0404,1.9719,0;-2.7836,7.4279,0;-.5959,6.2946,0;1.3597,1.4149,0;-1.5372,7.9408,0;-2.4755,8.2866,0;-2.6781,1.6877,0;-2.5025,.7032,0;-5.0695,-.5663,0;-5.2216,.2863,0;1.1878,7.2946,0;1.9987,6.9905,0;3.8197,2.8794,0;3.1524,2.3273,0;1.6161,-1.2553,0;.9521,-1.8113,0;-2.7918,3.5643,0;-1.981,3.2601,0;-1.1679,9.1369,0;-1.9805,9.4363,0;-1.1407,-1.5305,0;2.9122,.4164,0;-4.5666,4.7084,0;-.5927,2.9238,0;-4.6128,7.6753,0;
Duplicates	ChEBI177756_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177756_p0.sdf