CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7528_p0 (3367)

Formula C₂₁H₄₁N₅O₇

MW 475.58

InChIKey ZBGPYVZLYBDXKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 12

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.2

logP -0.318

PSA 199.73

MR 117.834

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.86137

PM7_Total_Energy_ev -6130.21786

PM7_Electronic_Energy_ev -60750.62711

PM7_Dipole_Debye 7.10863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev 0.782

PM7_COSMO_Area_square_ang 474.11

PM7_COSMO_Volue_cubic_ang 586.58

PM7_Electron_Affinity_ev -0.782

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 10.005

PM7_Global_Hardness_ev 5.0025

PM7_Global_Softness_ev 0.19990004997501248

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.250625

PM7_Electrophilicity_ev 1.7803718390804597

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-amino-3-[[(2~{S},3~{R})-3-amino-6-(aminomethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-3-methyl-4-(methylamino)tetrahydropyran-3,5-diol

SMILES C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)O)NC)(C)O)NCC)N)CN

Canonical_SMILES CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@]1(C)O)NC)O)O)O[C@H]1OC(=CC[C@H]1N)CN

InChI 1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3

InChI_3D 1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1

AuxInfo 1/0/N:18,17,19,21,1,3,4,20,5,2,6,7,8,10,13,11,12,9,14,15,16,24,22,23,25,26,29,30,31,28,27,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s5s9;s7;s8;s11s12;s6;;s9s15;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s10;s13;s16;s11s14;s12s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.5533,4.0728,0;1.8241,9.2019,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;.089,9.2122,0;.9565,9.7096,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.0802,8.2122,0;-.5297,6.5719,0;6.1439,7.0469,0;-2.274,9.6906,0;-1.735,2.0001,0;5.1579,6.88,0;1.8525,.6702,0;3.8053,2.2304,0;-2.6025,2.4976,0;-1.6365,8.9201,0;4.1719,6.7131,0;0,2.0104,0;1.8241,8.1967,0;-.163,11.0546,0;.0936,4.7912,0;-.9033,8.3935,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;1.9969,9.671,0;2.3163,9.1141,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;-.0797,9.6829,0;1.2798,10.091,0;1.326,4.1709,0;3.019,5.961,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.061,6.3976,0;-.9983,6.7461,0;-.7039,6.1032,0;6.2273,6.5539,0;6.0604,7.5399,0;6.6369,7.1303,0;-1.8888,10.0093,0;-2.6592,9.3718,0;-2.5928,10.0758,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.0745,7.373,0;5.2413,6.387,0;2.1735,.2869,0;2.0239,1.1399,0;4.2981,2.3152,0;3.6324,1.7612,0;-3.0348,2.2463,0;-2.604,2.9976,0;-1.8107,8.4515,0;3.8532,7.0983,0;.0098,11.5238,0;-.2263,5.1755,0;-1.2276,8.013,0;

Duplicates ChEBI7528_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.sdf

Formula	C₂₁H₄₁N₅O₇
MW	475.58
InChIKey	ZBGPYVZLYBDXKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	12
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.2
logP	-0.318
PSA	199.73
MR	117.834
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.86137
PM7_Total_Energy_ev	-6130.21786
PM7_Electronic_Energy_ev	-60750.62711
PM7_Dipole_Debye	7.10863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	0.782
PM7_COSMO_Area_square_ang	474.11
PM7_COSMO_Volue_cubic_ang	586.58
PM7_Electron_Affinity_ev	-0.782
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	10.005
PM7_Global_Hardness_ev	5.0025
PM7_Global_Softness_ev	0.19990004997501248
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.250625
PM7_Electrophilicity_ev	1.7803718390804597
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-2-[(1~{S},2~{S},3~{R},4~{S},6~{R})-4-amino-3-[[(2~{S},3~{R})-3-amino-6-(aminomethyl)-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-3-methyl-4-(methylamino)tetrahydropyran-3,5-diol
SMILES	C1=C(OC(C(C1)N)OC2C(CC(C(C2O)OC3C(C(C(CO3)O)NC)(C)O)NCC)N)CN
Canonical_SMILES	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@]1(C)O)NC)O)O)O[C@H]1OC(=CC[C@H]1N)CN
InChI	1/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3
InChI_3D	1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)15(28)17(13)33-20-21(2,29)18(25-3)14(27)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15+,16-,17+,18-,19-,20-,21-/m1/s1
AuxInfo	1/0/N:18,17,19,21,1,3,4,20,5,2,6,7,8,10,13,11,12,9,14,15,16,24,22,23,25,26,29,30,31,28,27,32,33/rA:74cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s3;s4;s4;;s5s9;s7;s8;s11s12;s6;;s9s15;s16;;;s2;s18;s6;s7;s20;s9s19;s8s21;s2s14;s5s15;s10;s13;s16;s11s14;s12s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;-.8675,1.5027,0;;3.5533,4.0728,0;1.8241,9.2019,0;.8675,.4975,0;2.6858,3.5754,0;3.5621,5.0728,0;.089,9.2122,0;.9565,9.7096,0;1.8182,4.0831,0;2.6946,5.5805,0;1.8182,5.0883,0;.8675,1.5027,0;.9477,7.7044,0;.0802,8.2122,0;-.5297,6.5719,0;6.1439,7.0469,0;-2.274,9.6906,0;-1.735,2.0001,0;5.1579,6.88,0;1.8525,.6702,0;3.8053,2.2304,0;-2.6025,2.4976,0;-1.6365,8.9201,0;4.1719,6.7131,0;0,2.0104,0;1.8241,8.1967,0;-.163,11.0546,0;.0936,4.7912,0;-.9033,8.3935,0;1.2132,2.441,0;1.5829,6.9321,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;4.0463,4.1563,0;3.722,3.6021,0;1.9969,9.671,0;2.3163,9.1141,0;1.0376,.0273,0;2.3625,3.194,0;4.0538,4.9821,0;-.0797,9.6829,0;1.2798,10.091,0;1.326,4.1709,0;3.019,5.961,0;1.6509,5.5595,0;1.3597,1.4149,0;.6233,7.324,0;-.061,6.3976,0;-.9983,6.7461,0;-.7039,6.1032,0;6.2273,6.5539,0;6.0604,7.5399,0;6.6369,7.1303,0;-1.8888,10.0093,0;-2.6592,9.3718,0;-2.5928,10.0758,0;-1.9837,1.5664,0;-1.4863,2.4339,0;5.0745,7.373,0;5.2413,6.387,0;2.1735,.2869,0;2.0239,1.1399,0;4.2981,2.3152,0;3.6324,1.7612,0;-3.0348,2.2463,0;-2.604,2.9976,0;-1.8107,8.4515,0;3.8532,7.0983,0;.0098,11.5238,0;-.2263,5.1755,0;-1.2276,8.013,0;
Duplicates	ChEBI7528_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7528_p0.sdf