CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182423_s0_p7 (97541)

Formula C₂₃H₂₇N₃O₁₀S

MW 537.54

InChIKey IUPFYTKVBPAAQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.58

logP -1.9618

PSA 208.8

MR 132.651

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.47639

PM7_Total_Energy_ev -6841.97169

PM7_Electronic_Energy_ev -59501.22242

PM7_Dipole_Debye 38.16508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.417

PM7_LUMO_Energy_ev -6.145

PM7_COSMO_Area_square_ang 482.23

PM7_COSMO_Volue_cubic_ang 580.25

PM7_Electron_Affinity_ev 6.145

PM7_Ionization_Energy_ev 7.417

PM7_Energy_Gap_ev 1.272

PM7_Global_Hardness_ev 0.636

PM7_Global_Softness_ev 1.5723270440251573

PM7_Chemical_Potential_ev -6.781

PM7_Electronigativity_ev 6.781

PM7_Back_Donation_Energy_ev -0.159

PM7_Electrophilicity_ev 36.14934040880503

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[4-methoxy-6-[[(~{S})-(5-methoxybenzimidazol-2-ylium-2-yl)sulfinyl]methyl]-5-methyl-3-pyridyl]methoxy]tetrahydropyran-2-carboxylate

SMILES c1c(c(c(c(n1)CS(=O)[C+]2N=c3ccc(cc3=N2)OC)C)OC)COC4C(C(C(C(O4)C(=O)[O-])O)O)O

Canonical_SMILES COc1ccc2=N[C@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1C)OC)CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C23H25N3O10S/c1-10-15(9-37(32)23-25-13-5-4-12(33-2)6-14(13)26-23)24-7-11(19(10)34-3)8-35-22-18(29)16(27)17(28)20(36-22)21(30)31/h4-7,16-18,20,22,27-29H,8-9H2,1-3H3

InChI_3D 1S/C23H27N3O10S/c1-10-15(9-37(32)23-25-13-5-4-12(33-2)6-14(13)26-23)24-7-11(19(10)34-3)8-35-22-18(29)16(27)17(28)20(36-22)21(30)31/h4-7,16-18,20,22-23,27-29H,8-9H2,1-3H3,(H,30,31)/t16-,17+,18-,20+,22-,23+,37-/m0/s1

AuxInfo 1/0/N:19,21,20,6,7,8,1,22,23,3,2,9,10,11,5,16,15,17,4,14,13,18,12,24,25,26,32,31,33,27,30,28,35,34,36,29,37/E:(30,31)/CRV:23+1,31-1/rA:62cCCCCCCCCCCCC+CCCCCCCCCCCNNNOOOO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;;s13;s14;s15;s16;s17;s3;;;s2;s5;s1d5;d10s12;d11s12;d13;;s14s18;s13;s15;s16;s17;s4s20;s9s21;s18s22;s12s23d28;s1;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;s33;/rC:7.5359,-3.1073,0;7.0308,-3.9764,0;5.5308,-3.1046,0;6.0308,-3.9706,0;6.0359,-2.2355,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;10.4163,-5.3112,0;10.2306,-6.2938,0;10.3969,-7.2852,0;9.6237,-7.9194,0;8.6859,-7.5723,0;8.5195,-6.581,0;3.7808,-3.102,0;4.5283,-4.8323,0;-.8639,-2.507,0;7.5271,-4.8446,0;5.5359,-1.3695,0;7.041,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;9.6581,-4.6591,0;5.5357,.3626,0;9.291,-5.9367,0;11.3601,-4.9807,0;11.2564,-8.8096,0;8.7377,-9.4285,0;6.9359,-7.5595,0;5.5283,-4.8352,0;-.8653,-1.507,0;8.0233,-5.7128,0;5.0358,-.5035,0;8.0359,-3.1103,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;10.7306,-6.299,0;10.8684,-7.1185,0;10.0038,-8.2443,0;8.5959,-8.0642,0;8.0486,-6.749,0;3.7801,-3.602,0;3.7815,-2.602,0;3.2808,-3.1013,0;4.5298,-4.3323,0;4.5269,-5.3323,0;4.0283,-4.8308,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;7.093,-5.0927,0;7.9612,-4.5965,0;5.9688,-1.1195,0;5.1029,-1.6195,0;11.7564,-8.8147,0;8.9845,-9.8633,0;6.6828,-7.9907,0;

Duplicates ChEBI182423_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.sdf

Formula	C₂₃H₂₇N₃O₁₀S
MW	537.54
InChIKey	IUPFYTKVBPAAQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.58
logP	-1.9618
PSA	208.8
MR	132.651
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.47639
PM7_Total_Energy_ev	-6841.97169
PM7_Electronic_Energy_ev	-59501.22242
PM7_Dipole_Debye	38.16508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.417
PM7_LUMO_Energy_ev	-6.145
PM7_COSMO_Area_square_ang	482.23
PM7_COSMO_Volue_cubic_ang	580.25
PM7_Electron_Affinity_ev	6.145
PM7_Ionization_Energy_ev	7.417
PM7_Energy_Gap_ev	1.272
PM7_Global_Hardness_ev	0.636
PM7_Global_Softness_ev	1.5723270440251573
PM7_Chemical_Potential_ev	-6.781
PM7_Electronigativity_ev	6.781
PM7_Back_Donation_Energy_ev	-0.159
PM7_Electrophilicity_ev	36.14934040880503
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[4-methoxy-6-[[(~{S})-(5-methoxybenzimidazol-2-ylium-2-yl)sulfinyl]methyl]-5-methyl-3-pyridyl]methoxy]tetrahydropyran-2-carboxylate
SMILES	c1c(c(c(c(n1)CS(=O)[C+]2N=c3ccc(cc3=N2)OC)C)OC)COC4C(C(C(C(O4)C(=O)[O-])O)O)O
Canonical_SMILES	COc1ccc2=N[C@H](N=c2c1)[S@@](=O)Cc1ncc(c(c1C)OC)CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H25N3O10S/c1-10-15(9-37(32)23-25-13-5-4-12(33-2)6-14(13)26-23)24-7-11(19(10)34-3)8-35-22-18(29)16(27)17(28)20(36-22)21(30)31/h4-7,16-18,20,22,27-29H,8-9H2,1-3H3
InChI_3D	1S/C23H27N3O10S/c1-10-15(9-37(32)23-25-13-5-4-12(33-2)6-14(13)26-23)24-7-11(19(10)34-3)8-35-22-18(29)16(27)17(28)20(36-22)21(30)31/h4-7,16-18,20,22-23,27-29H,8-9H2,1-3H3,(H,30,31)/t16-,17+,18-,20+,22-,23+,37-/m0/s1
AuxInfo	1/0/N:19,21,20,6,7,8,1,22,23,3,2,9,10,11,5,16,15,17,4,14,13,18,12,24,25,26,32,31,33,27,30,28,35,34,36,29,37/E:(30,31)/CRV:23+1,31-1/rA:62cCCCCCCCCCCCC+CCCCCCCCCCCNNNOOOO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s3;;d6;;s6d8;s7;s8s10;;;s13;s14;s15;s16;s17;s3;;;s2;s5;s1d5;d10s12;d11s12;d13;;s14s18;s13;s15;s16;s17;s4s20;s9s21;s18s22;s12s23d28;s1;s6;s7;s8;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;s33;/rC:7.5359,-3.1073,0;7.0308,-3.9764,0;5.5308,-3.1046,0;6.0308,-3.9706,0;6.0359,-2.2355,0;;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;10.4163,-5.3112,0;10.2306,-6.2938,0;10.3969,-7.2852,0;9.6237,-7.9194,0;8.6859,-7.5723,0;8.5195,-6.581,0;3.7808,-3.102,0;4.5283,-4.8323,0;-.8639,-2.507,0;7.5271,-4.8446,0;5.5359,-1.3695,0;7.041,-2.2325,0;2.6938,.311,0;2.6938,-1.3184,0;9.6581,-4.6591,0;5.5357,.3626,0;9.291,-5.9367,0;11.3601,-4.9807,0;11.2564,-8.8096,0;8.7377,-9.4285,0;6.9359,-7.5595,0;5.5283,-4.8352,0;-.8653,-1.507,0;8.0233,-5.7128,0;5.0358,-.5035,0;8.0359,-3.1103,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;10.7306,-6.299,0;10.8684,-7.1185,0;10.0038,-8.2443,0;8.5959,-8.0642,0;8.0486,-6.749,0;3.7801,-3.602,0;3.7815,-2.602,0;3.2808,-3.1013,0;4.5298,-4.3323,0;4.5269,-5.3323,0;4.0283,-4.8308,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;7.093,-5.0927,0;7.9612,-4.5965,0;5.9688,-1.1195,0;5.1029,-1.6195,0;11.7564,-8.8147,0;8.9845,-9.8633,0;6.6828,-7.9907,0;
Duplicates	ChEBI182423_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182423_s0_p7.sdf