CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188134_s0_p7 (102498)

Formula C₁₈H₃₄NO₁₅

MW 504.46

InChIKey GSVMXPZDCHWGCZ-ARRPTFJBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 16

HB_Donor 11

HB_Acceptor 10

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -6.73

logP -8.3234

PSA 276.09

MR 103.306

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.92607

PM7_Total_Energy_ev -7278.42442

PM7_Electronic_Energy_ev -67096.07383

PM7_Dipole_Debye 11.94605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.083

PM7_LUMO_Energy_ev -3.501

PM7_COSMO_Area_square_ang 442.42

PM7_COSMO_Volue_cubic_ang 551.48

PM7_Electron_Affinity_ev 3.501

PM7_Ionization_Energy_ev 12.083

PM7_Energy_Gap_ev 8.582

PM7_Global_Hardness_ev 4.291

PM7_Global_Softness_ev 0.23304591004427871

PM7_Chemical_Potential_ev -7.792

PM7_Electronigativity_ev 7.792

PM7_Back_Donation_Energy_ev -1.07275

PM7_Electrophilicity_ev 7.074721976229317

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-4-hydroxy-6-(hydroxymethyl)-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]ammonium

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)[NH3+]

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)[NH3+]

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/p+1/fC18H34NO15/h19H/q+1

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/p+1/t4-,5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1

AuxInfo 1/1/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/F:m/rA:68cCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;.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;-1.933,-.978,0;

Duplicates ChEBI188134_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.sdf

Formula	C₁₈H₃₄NO₁₅
MW	504.46
InChIKey	GSVMXPZDCHWGCZ-ARRPTFJBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	16
HB_Donor	11
HB_Acceptor	10
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-6.73
logP	-8.3234
PSA	276.09
MR	103.306
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.92607
PM7_Total_Energy_ev	-7278.42442
PM7_Electronic_Energy_ev	-67096.07383
PM7_Dipole_Debye	11.94605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.083
PM7_LUMO_Energy_ev	-3.501
PM7_COSMO_Area_square_ang	442.42
PM7_COSMO_Volue_cubic_ang	551.48
PM7_Electron_Affinity_ev	3.501
PM7_Ionization_Energy_ev	12.083
PM7_Energy_Gap_ev	8.582
PM7_Global_Hardness_ev	4.291
PM7_Global_Softness_ev	0.23304591004427871
PM7_Chemical_Potential_ev	-7.792
PM7_Electronigativity_ev	7.792
PM7_Back_Donation_Energy_ev	-1.07275
PM7_Electrophilicity_ev	7.074721976229317
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-4-hydroxy-6-(hydroxymethyl)-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]ammonium
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)[NH3+]
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)[NH3+]
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/p+1/fC18H34NO15/h19H/q+1
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/p+1/t4-,5-,6+,7+,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1
AuxInfo	1/1/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/F:m/rA:68cCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-.9927,-1.3182,0;-1.633,-1.6183,0;.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;-1.933,-.978,0;
Duplicates	ChEBI188134_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188134_s0_p7.sdf