CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02889_p0 (3165)

Formula C₁₉H₃₃NO₁₃

MW 483.47

InChIKey SNMISNLUIRCRQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 14

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6

logP -5.9978

PSA 242.02

MR 104.306

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -545.09659

PM7_Total_Energy_ev -6803.79601

PM7_Electronic_Energy_ev -61548.68082

PM7_Dipole_Debye 5.26757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 436.65

PM7_COSMO_Volue_cubic_ang 544.14

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 2.0011134375

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-methyl-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3

InChI_3D 1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1

AuxInfo 1/0/N:17,1,18,19,13,2,3,14,5,4,6,8,7,9,12,11,10,15,16,20,31,32,23,24,26,25,27,29,28,30,21,22,33/rA:66cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;s9;s8;s9;s5;s10;s12;s11;s13;s2;s14;s3s5;s13s16;s14s15;s4;s6;s7;s8;s9;s11;s12;s15;s18;s19;s10s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;-6.5387,-1.7456,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;2.6946,5.5909,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-7.5235,-1.5715,0;.8886,7.6743,0;1.2132,2.441,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-7.6942,-1.1015,0;.3963,7.7621,0;

Duplicates DB02889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.sdf

Formula	C₁₉H₃₃NO₁₃
MW	483.47
InChIKey	SNMISNLUIRCRQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	14
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6
logP	-5.9978
PSA	242.02
MR	104.306
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-545.09659
PM7_Total_Energy_ev	-6803.79601
PM7_Electronic_Energy_ev	-61548.68082
PM7_Dipole_Debye	5.26757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	436.65
PM7_COSMO_Volue_cubic_ang	544.14
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	2.0011134375
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4-dihydroxy-6-methyl-5-[[(1~{S},4~{R},5~{S},6~{S})-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3
InChI_3D	1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1
AuxInfo	1/0/N:17,1,18,19,13,2,3,14,5,4,6,8,7,9,12,11,10,15,16,20,31,32,23,24,26,25,27,29,28,30,21,22,33/rA:66cCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;s9;s8;s9;s5;s10;s12;s11;s13;s2;s14;s3s5;s13s16;s14s15;s4;s6;s7;s8;s9;s11;s12;s15;s18;s19;s10s16;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;-6.5387,-1.7456,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;2.6946,5.5909,0;-5.4557,-3.1672,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-7.5235,-1.5715,0;.8886,7.6743,0;1.2132,2.441,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.4517,-1.2532,0;-6.6258,-2.238,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-5.6272,-3.6369,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-7.6942,-1.1015,0;.3963,7.7621,0;
Duplicates	DB02889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02889_p0.sdf