CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188134_s0_p0 (102497)

Formula C₁₈H₃₃NO₁₅

MW 503.46

InChIKey GSVMXPZDCHWGCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.73

logP -6.9063

PSA 274.47

MR 102.048

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -636.07349

PM7_Total_Energy_ev -7271.50578

PM7_Electronic_Energy_ev -66786.01807

PM7_Dipole_Debye 3.12992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.937

PM7_COSMO_Area_square_ang 436.86

PM7_COSMO_Volue_cubic_ang 554.34

PM7_Electron_Affinity_ev -0.937

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 10.596

PM7_Global_Hardness_ev 5.298

PM7_Global_Softness_ev 0.1887504718761797

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.3245

PM7_Electrophilicity_ev 1.7948585315213288

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol

SMILES C1(C(C(C(OC1OCC2C(C(C(C(O2)O)O)O)O)CO)OC3C(C(C(C(O3)CO)O)O)O)O)N

Canonical_SMILES OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)N

InChI 1/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2

InChI_3D 1S/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2/t4-,5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1

AuxInfo 1/0/N:16,18,17,10,12,11,1,6,5,2,3,4,8,9,7,14,13,15,19,31,32,27,26,23,24,25,28,29,30,34,20,21,22,33/rA:67cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2;s3;s4;s6;s5;s7;s1;s8;s9;s10;s11;s12;s1;s11s14;s10s15;s12s13;s2;s3;s4;s5;s6;s8;s9;s14;s16;s18;s7s15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;;-6.9293,.1224,0;5.3113,.9776,0;-6.2872,.8891,0;5.3172,-.0224,0;.8675,.4975,0;-6.5918,-.819,0;4.4452,1.4776,0;4.4481,-.5276,0;-5.2976,.7126,0;.8675,1.5027,0;-.8675,1.5027,0;-5.6022,-.9955,0;3.5762,.9724,0;3.3325,-1.8759,0;-3.5748,1.0198,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-4.9501,-.2306,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;-8.4474,-.7482,0;5.9065,2.6233,0;-7.8027,1.7641,0;7.0391,.2899,0;-6.5969,-2.569,0;3.3177,2.8159,0;-4.7392,-1.5006,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-7.2503,.5057,0;5.804,.8927,0;-6.1157,1.3587,0;5.49,-.4915,0;1.0376,.0273,0;-7.0846,-.9039,0;4.7662,1.8609,0;4.7714,-.909,0;-5.2976,1.2126,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.7751,-1.4646,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-3.6626,1.5121,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-8.8796,-.4969,0;6.3988,2.7111,0;-7.8027,2.2641,0;7.3623,-.0915,0;-7.0307,-2.8177,0;3.4877,3.2861,0;-4.3047,-1.2531,0;2.8693,-3.115,0;1.4983,4.4674,0;

Duplicates ChEBI188134_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.sdf

Formula	C₁₈H₃₃NO₁₅
MW	503.46
InChIKey	GSVMXPZDCHWGCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.73
logP	-6.9063
PSA	274.47
MR	102.048
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-636.07349
PM7_Total_Energy_ev	-7271.50578
PM7_Electronic_Energy_ev	-66786.01807
PM7_Dipole_Debye	3.12992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.937
PM7_COSMO_Area_square_ang	436.86
PM7_COSMO_Volue_cubic_ang	554.34
PM7_Electron_Affinity_ev	-0.937
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	10.596
PM7_Global_Hardness_ev	5.298
PM7_Global_Softness_ev	0.1887504718761797
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.3245
PM7_Electrophilicity_ev	1.7948585315213288
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3-amino-4-hydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(C(OC1OCC2C(C(C(C(O2)O)O)O)O)CO)OC3C(C(C(C(O3)CO)O)O)O)O)N
Canonical_SMILES	OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)N
InChI	1/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2
InChI_3D	1S/C18H33NO15/c19-7-10(24)15(34-18-14(28)12(26)8(22)4(1-20)32-18)5(2-21)33-17(7)30-3-6-9(23)11(25)13(27)16(29)31-6/h4-18,20-29H,1-3,19H2/t4-,5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1
AuxInfo	1/0/N:16,18,17,10,12,11,1,6,5,2,3,4,8,9,7,14,13,15,19,31,32,27,26,23,24,25,28,29,30,34,20,21,22,33/rA:67cCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s2;s3;s4;s6;s5;s7;s1;s8;s9;s10;s11;s12;s1;s11s14;s10s15;s12s13;s2;s3;s4;s5;s6;s8;s9;s14;s16;s18;s7s15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-.8675,.4975,0;;-6.9293,.1224,0;5.3113,.9776,0;-6.2872,.8891,0;5.3172,-.0224,0;.8675,.4975,0;-6.5918,-.819,0;4.4452,1.4776,0;4.4481,-.5276,0;-5.2976,.7126,0;.8675,1.5027,0;-.8675,1.5027,0;-5.6022,-.9955,0;3.5762,.9724,0;3.3325,-1.8759,0;-3.5748,1.0198,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-4.9501,-.2306,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;-8.4474,-.7482,0;5.9065,2.6233,0;-7.8027,1.7641,0;7.0391,.2899,0;-6.5969,-2.569,0;3.3177,2.8159,0;-4.7392,-1.5006,0;2.695,-2.6463,0;1.8182,4.0831,0;2.5912,.7997,0;-2.5903,1.1954,0;-1.36,.5838,0;-.321,-.3833,0;-7.2503,.5057,0;5.804,.8927,0;-6.1157,1.3587,0;5.49,-.4915,0;1.0376,.0273,0;-7.0846,-.9039,0;4.7662,1.8609,0;4.7714,-.909,0;-5.2976,1.2126,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.7751,-1.4646,0;3.4047,1.4421,0;3.7178,-2.1946,0;2.9473,-1.5571,0;-3.6626,1.5121,0;-3.487,.5276,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;-1.1407,-1.5305,0;.9521,-1.8113,0;-8.8796,-.4969,0;6.3988,2.7111,0;-7.8027,2.2641,0;7.3623,-.0915,0;-7.0307,-2.8177,0;3.4877,3.2861,0;-4.3047,-1.2531,0;2.8693,-3.115,0;1.4983,4.4674,0;
Duplicates	ChEBI188134_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p0.sdf