CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16735_s0 (5856)

Formula C₁₄H₂₁NO₁₄S

MW 459.38

InChIKey BUJZTFINDCQRGP-AXMUIOMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.32

logP -2.7079

PSA 246.99

MR 89.0065

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.42007

PM7_Total_Energy_ev -6500.11835

PM7_Electronic_Energy_ev -55522.83886

PM7_Dipole_Debye 9.24308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.145

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 363.37

PM7_COSMO_Volue_cubic_ang 468.02

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 10.145

PM7_Energy_Gap_ev 9.301

PM7_Global_Hardness_ev 4.6505

PM7_Global_Softness_ev 0.21503064186646598

PM7_Chemical_Potential_ev -5.4945

PM7_Electronigativity_ev 5.4945

PM7_Back_Donation_Energy_ev -1.162625

PM7_Electrophilicity_ev 3.2458370336522955

OPENEYE_Name (2~{R},3~{R},4~{S})-2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid

SMILES C1=C(OC(C(C1O)O)OC2C(C(OC(C2O)COS(=O)(=O)O)O)NC(=O)C)C(=O)O

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

InChI 1/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/f/h15,20,23H

InChI_3D 1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13-,14-/m0/s1

AuxInfo 1/1/N:13,1,14,4,5,2,10,6,7,9,8,3,11,12,15,17,23,24,25,16,22,26,18,19,27,29,21,20,28,30/E:(20,21)(23,24,25)/F:13,1,14,4,5,2,10,6,7,9,8,3,11,12,15,17,23,24,25,22,16,26,27,18,19,29,21,20,28,30/E:(24,25)/CRV:30.6/rA:51cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s5;s6;s8;s9;s6;s7;s4;s10;s4s6;d3;d4;;;s2s12;s10s11;s3;s5;s7;s9;s11;;s8s12;s14;d18d19s27s29;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s22;s23;s24;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.5686,3.6628,0;;2.467,4.8442,0;.8675,.4975,0;1.8182,4.0831,0;.8337,4.2588,0;.4946,5.205,0;2.1278,5.7904,0;.8675,1.5027,0;5.2062,2.8924,0;-.629,6.5467,0;3.5827,3.4959,0;-1.7379,3.0001,0;4.9171,4.6002,0;-1.1464,8.7221,0;-2.6798,7.438,0;0,2.0104,0;1.1399,5.9756,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;-.1518,4.089,0;3.8533,6.0825,0;-2.5552,8.8467,0;1.2132,2.441,0;-1.2711,7.3133,0;-1.9131,8.08,0;-1.3001,.2469,0;-.321,-.3833,0;2.9015,5.0916,0;1.0376,.0273,0;2.2498,3.8306,0;.8322,3.7588,0;.0608,4.9563,0;2.1322,6.2904,0;1.3597,1.4149,0;4.821,2.5737,0;5.5914,3.2112,0;5.5249,2.5072,0;-.2457,6.8677,0;-1.0124,6.2257,0;3.4084,3.0273,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;-.3246,3.6198,0;4.0275,6.5511,0;-2.3837,9.3164,0;

Duplicates ChEBI16735_s0;ChEBI63266

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.sdf

Formula	C₁₄H₂₁NO₁₄S
MW	459.38
InChIKey	BUJZTFINDCQRGP-AXMUIOMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.32
logP	-2.7079
PSA	246.99
MR	89.0065
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.42007
PM7_Total_Energy_ev	-6500.11835
PM7_Electronic_Energy_ev	-55522.83886
PM7_Dipole_Debye	9.24308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.145
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	363.37
PM7_COSMO_Volue_cubic_ang	468.02
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	10.145
PM7_Energy_Gap_ev	9.301
PM7_Global_Hardness_ev	4.6505
PM7_Global_Softness_ev	0.21503064186646598
PM7_Chemical_Potential_ev	-5.4945
PM7_Electronigativity_ev	5.4945
PM7_Back_Donation_Energy_ev	-1.162625
PM7_Electrophilicity_ev	3.2458370336522955
OPENEYE_Name	(2~{R},3~{R},4~{S})-2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
SMILES	C1=C(OC(C(C1O)O)OC2C(C(OC(C2O)COS(=O)(=O)O)O)NC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O)O)COS(=O)(=O)O
InChI	1/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/f/h15,20,23H
InChI_3D	1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/t5-,7+,8+,9+,10-,11+,13-,14-/m0/s1
AuxInfo	1/1/N:13,1,14,4,5,2,10,6,7,9,8,3,11,12,15,17,23,24,25,16,22,26,18,19,27,29,21,20,28,30/E:(20,21)(23,24,25)/F:13,1,14,4,5,2,10,6,7,9,8,3,11,12,15,17,23,24,25,22,16,26,27,18,19,29,21,20,28,30/E:(24,25)/CRV:30.6/rA:51cCCCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;s5;s6;s8;s9;s6;s7;s4;s10;s4s6;d3;d4;;;s2s12;s10s11;s3;s5;s7;s9;s11;;s8s12;s14;d18d19s27s29;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s22;s23;s24;s25;s26;s27;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;4.5686,3.6628,0;;2.467,4.8442,0;.8675,.4975,0;1.8182,4.0831,0;.8337,4.2588,0;.4946,5.205,0;2.1278,5.7904,0;.8675,1.5027,0;5.2062,2.8924,0;-.629,6.5467,0;3.5827,3.4959,0;-1.7379,3.0001,0;4.9171,4.6002,0;-1.1464,8.7221,0;-2.6798,7.438,0;0,2.0104,0;1.1399,5.9756,0;-2.5995,1.4976,0;1.1236,-1.3417,0;2.5912,.7997,0;-.1518,4.089,0;3.8533,6.0825,0;-2.5552,8.8467,0;1.2132,2.441,0;-1.2711,7.3133,0;-1.9131,8.08,0;-1.3001,.2469,0;-.321,-.3833,0;2.9015,5.0916,0;1.0376,.0273,0;2.2498,3.8306,0;.8322,3.7588,0;.0608,4.9563,0;2.1322,6.2904,0;1.3597,1.4149,0;4.821,2.5737,0;5.5914,3.2112,0;5.5249,2.5072,0;-.2457,6.8677,0;-1.0124,6.2257,0;3.4084,3.0273,0;-3.0333,1.7463,0;.9521,-1.8113,0;2.9122,.4164,0;-.3246,3.6198,0;4.0275,6.5511,0;-2.3837,9.3164,0;
Duplicates	ChEBI16735_s0;ChEBI63266
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16735_s0.sdf