CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190254_p0 (104348)

Formula C₁₈H₃₃N₃O₁₂

MW 483.47

InChIKey XXHCDBRWXKYSBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 15

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -6.13

logP -4.9503

PSA 273.66

MR 103.093

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.24708

PM7_Total_Energy_ev -6757.97354

PM7_Electronic_Energy_ev -63040.16807

PM7_Dipole_Debye 1.46264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev 0.592

PM7_COSMO_Area_square_ang 427.01

PM7_COSMO_Volue_cubic_ang 545.47

PM7_Electron_Affinity_ev -0.592

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 10.359

PM7_Global_Hardness_ev 5.1795

PM7_Global_Softness_ev 0.19306882903755188

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.294875

PM7_Electrophilicity_ev 2.031581837049908

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

SMILES C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)O)O)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]2O[C@H](C=O)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O

InChI 1/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2

InChI_3D 1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

AuxInfo 1/0/N:2,18,1,4,5,15,3,6,10,7,11,12,14,13,8,9,16,17,19,20,21,31,22,26,25,27,28,30,29,24,23,32,33/rA:66cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;s3;s4;s5;s6;s6;s7;s8s9;s12;s10;s11;s14;s15;s4;s5;s6;d1;s3s17;s15s16;s7;s10;s11;s12;s13;s14;s18;s8s16;s9s17;s1;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;s25;s26;s27;s28;s29;s30;s31;/rC:-2.5903,1.1954,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;-2.5626,8.4663,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;-3.2181,7.711,0;-1.5797,8.2819,0;;.8287,4.2596,0;.8675,.4975,0;-2.8873,6.7618,0;-1.2489,7.3327,0;.8675,1.5027,0;-2.9183,5.0121,0;1.7647,7.6122,0;3.586,3.4997,0;-1.943,10.1029,0;-3.2346,1.9602,0;0,2.0104,0;-1.9011,6.5678,0;-1.4629,-1.1481,0;-4.3218,9.0691,0;.1475,8.5637,0;1.1236,-1.3417,0;-.8976,3.9727,0;2.5912,.7997,0;-2.936,4.0122,0;-.6137,6.5604,0;1.2132,2.441,0;-2.7604,.7252,0;2.626,5.8729,0;2.1374,6.2894,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-2.9919,8.7226,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;-3.6547,7.4674,0;-1.5738,8.7819,0;-.321,-.3833,0;.8257,3.7596,0;1.0376,.0273,0;-3.381,6.6827,0;-.813,7.5776,0;1.3597,1.4149,0;-3.4182,5.0209,0;-2.4184,5.0032,0;1.4471,7.9984,0;2.258,7.6942,0;3.4117,3.0311,0;4.079,3.5832,0;-1.4496,10.1834,0;-2.2595,10.49,0;-1.9551,-1.2359,0;-4.8155,8.99,0;.3245,9.0313,0;.9521,-1.8113,0;-1.0733,3.5046,0;2.9122,.4164,0;-3.3734,3.7699,0;

Duplicates ChEBI190254_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.sdf

Formula	C₁₈H₃₃N₃O₁₂
MW	483.47
InChIKey	XXHCDBRWXKYSBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	15
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-6.13
logP	-4.9503
PSA	273.66
MR	103.093
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.24708
PM7_Total_Energy_ev	-6757.97354
PM7_Electronic_Energy_ev	-63040.16807
PM7_Dipole_Debye	1.46264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	0.592
PM7_COSMO_Area_square_ang	427.01
PM7_COSMO_Volue_cubic_ang	545.47
PM7_Electron_Affinity_ev	-0.592
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	10.359
PM7_Global_Hardness_ev	5.1795
PM7_Global_Softness_ev	0.19306882903755188
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.294875
PM7_Electrophilicity_ev	2.031581837049908
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-diamino-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carbaldehyde
SMILES	C(=O)C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)O)N)N)O)O)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]2O[C@H](C=O)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
InChI	1/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2
InChI_3D	1S/C18H33N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h3-18,22,24-29H,1-2,19-21H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
AuxInfo	1/0/N:2,18,1,4,5,15,3,6,10,7,11,12,14,13,8,9,16,17,19,20,21,31,22,26,25,27,28,30,29,24,23,32,33/rA:66cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;;s3;s4;s5;s6;s6;s7;s8s9;s12;s10;s11;s14;s15;s4;s5;s6;d1;s3s17;s15s16;s7;s10;s11;s12;s13;s14;s18;s8s16;s9s17;s1;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;s25;s26;s27;s28;s29;s30;s31;/rC:-2.5903,1.1954,0;2.133,5.7895,0;-.8675,1.5027,0;1.1501,5.9737,0;2.4704,4.8481,0;-2.5626,8.4663,0;-.8675,.4975,0;.4979,5.2088,0;1.8182,4.0831,0;-3.2181,7.711,0;-1.5797,8.2819,0;;.8287,4.2596,0;.8675,.4975,0;-2.8873,6.7618,0;-1.2489,7.3327,0;.8675,1.5027,0;-2.9183,5.0121,0;1.7647,7.6122,0;3.586,3.4997,0;-1.943,10.1029,0;-3.2346,1.9602,0;0,2.0104,0;-1.9011,6.5678,0;-1.4629,-1.1481,0;-4.3218,9.0691,0;.1475,8.5637,0;1.1236,-1.3417,0;-.8976,3.9727,0;2.5912,.7997,0;-2.936,4.0122,0;-.6137,6.5604,0;1.2132,2.441,0;-2.7604,.7252,0;2.626,5.8729,0;2.1374,6.2894,0;-1.0404,1.9719,0;.7193,6.2275,0;2.9049,5.0955,0;-2.9919,8.7226,0;-1.36,.5838,0;.062,4.9639,0;2.2497,3.8306,0;-3.6547,7.4674,0;-1.5738,8.7819,0;-.321,-.3833,0;.8257,3.7596,0;1.0376,.0273,0;-3.381,6.6827,0;-.813,7.5776,0;1.3597,1.4149,0;-3.4182,5.0209,0;-2.4184,5.0032,0;1.4471,7.9984,0;2.258,7.6942,0;3.4117,3.0311,0;4.079,3.5832,0;-1.4496,10.1834,0;-2.2595,10.49,0;-1.9551,-1.2359,0;-4.8155,8.99,0;.3245,9.0313,0;.9521,-1.8113,0;-1.0733,3.5046,0;2.9122,.4164,0;-3.3734,3.7699,0;
Duplicates	ChEBI190254_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190254_p0.sdf