CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190280_p0 (104376)

Formula C₁₇H₃₁N₃O₁₁

MW 453.45

InChIKey CFDCWVXMSQIKQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 14

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.35

logP -4.3096

PSA 253.43

MR 97.124

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -454.80334

PM7_Total_Energy_ev -6312.95906

PM7_Electronic_Energy_ev -56407.85098

PM7_Dipole_Debye 5.87847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 404.52

PM7_COSMO_Volue_cubic_ang 506.36

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -5.2755

PM7_Electronigativity_ev 5.2755

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 2.96862936

OPENEYE_Name (2~{R},3~{S},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-one

SMILES C1(=O)C(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(=O)[C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N

InChI 1/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2

InChI_3D 1S/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1

AuxInfo 1/0/N:2,17,3,7,6,4,14,8,1,13,11,5,12,10,9,16,15,19,18,20,29,24,21,28,26,25,27,22,23,31,30/rA:62cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s2;;s6;s7;s8;s9s10;s11;s13;s5;s8;s14;s6;s7;s8;d1;s3s15;s14s16;s4;s5;s11;s12;s13;s17;s9s15;s10s16;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:;3.294,3.3691,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;1.5648,7.493,0;1.5589,3.3794,0;2.4353,4.8768,0;1.5737,8.493,0;1.5589,4.3845,0;.7151,9.0057,0;-.1613,8.5134,0;.8675,1.5027,0;.6884,7.0007,0;-1.8893,8.2367,0;3.546,1.5266,0;3.9126,6.0094,0;3.2911,7.7799,0;0,-1,0;0,2.0104,0;-.1791,7.5084,0;-1.2077,-.4429,0;1.8525,.6702,0;2.1932,10.1297,0;-.1657,4.0874,0;-.3926,10.3605,0;-2.8767,8.0785,0;1.2132,2.441,0;1.3236,6.2284,0;3.787,3.4525,0;3.4627,2.8984,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;1.7307,7.0213,0;1.0667,3.4672,0;2.7597,5.2573,0;2.0652,8.4008,0;1.3916,4.8557,0;1.0417,9.3842,0;-.3258,8.9855,0;1.3597,1.4149,0;.364,6.6202,0;-1.8102,7.7429,0;-1.9683,8.7304,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;3.4668,8.248,0;3.6087,7.3937,0;-1.6999,-.5306,0;2.1735,.2869,0;2.6867,10.2102,0;-.4856,4.4717,0;-.2156,10.8281,0;-3.0551,7.6114,0;

Duplicates ChEBI190280_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.sdf

Formula	C₁₇H₃₁N₃O₁₁
MW	453.45
InChIKey	CFDCWVXMSQIKQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	14
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.35
logP	-4.3096
PSA	253.43
MR	97.124
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-454.80334
PM7_Total_Energy_ev	-6312.95906
PM7_Electronic_Energy_ev	-56407.85098
PM7_Dipole_Debye	5.87847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	404.52
PM7_COSMO_Volue_cubic_ang	506.36
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-5.2755
PM7_Electronigativity_ev	5.2755
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	2.96862936
OPENEYE_Name	(2~{R},3~{S},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-one
SMILES	C1(=O)C(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(=O)[C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
InChI	1/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2
InChI_3D	1S/C17H31N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-8,10-17,21-22,24-27H,1-3,18-20H2/t4-,5+,6+,7+,8+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
AuxInfo	1/0/N:2,17,3,7,6,4,14,8,1,13,11,5,12,10,9,16,15,19,18,20,29,24,21,28,26,25,27,22,23,31,30/rA:62cCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s2;;s6;s7;s8;s9s10;s11;s13;s5;s8;s14;s6;s7;s8;d1;s3s15;s14s16;s4;s5;s11;s12;s13;s17;s9s15;s10s16;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;/rC:;3.294,3.3691,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;2.4265,2.8717,0;3.3028,4.3691,0;1.5648,7.493,0;1.5589,3.3794,0;2.4353,4.8768,0;1.5737,8.493,0;1.5589,4.3845,0;.7151,9.0057,0;-.1613,8.5134,0;.8675,1.5027,0;.6884,7.0007,0;-1.8893,8.2367,0;3.546,1.5266,0;3.9126,6.0094,0;3.2911,7.7799,0;0,-1,0;0,2.0104,0;-.1791,7.5084,0;-1.2077,-.4429,0;1.8525,.6702,0;2.1932,10.1297,0;-.1657,4.0874,0;-.3926,10.3605,0;-2.8767,8.0785,0;1.2132,2.441,0;1.3236,6.2284,0;3.787,3.4525,0;3.4627,2.8984,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;1.0376,.0273,0;2.1032,2.4902,0;3.7945,4.2784,0;1.7307,7.0213,0;1.0667,3.4672,0;2.7597,5.2573,0;2.0652,8.4008,0;1.3916,4.8557,0;1.0417,9.3842,0;-.3258,8.9855,0;1.3597,1.4149,0;.364,6.6202,0;-1.8102,7.7429,0;-1.9683,8.7304,0;4.0388,1.6115,0;3.3732,1.0575,0;3.5939,6.3946,0;4.4056,6.0928,0;3.4668,8.248,0;3.6087,7.3937,0;-1.6999,-.5306,0;2.1735,.2869,0;2.6867,10.2102,0;-.4856,4.4717,0;-.2156,10.8281,0;-3.0551,7.6114,0;
Duplicates	ChEBI190280_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190280_p0.sdf