CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17174 (6199)

Formula C₁₂H₂₁NO₁₄S

MW 435.36

InChIKey KNKWELGWBDSUOG-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -5.96

logP -4.4331

PSA 261.15

MR 80.9051

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -579.72517

PM7_Total_Energy_ev -6254.48974

PM7_Electronic_Energy_ev -50206.7863

PM7_Dipole_Debye 5.57715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.421

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 361.83

PM7_COSMO_Volue_cubic_ang 440.27

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 10.421

PM7_Energy_Gap_ev 10.602

PM7_Global_Hardness_ev 5.301

PM7_Global_Softness_ev 0.18864365214110546

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -1.32525

PM7_Electrophilicity_ev 2.4725900773438974

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2CO)O)NS(=O)(=O)O)O)O)O)O)O

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

InChI 1/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/f/h19,22H

InChI_3D 1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1

AuxInfo 1/1/N:12,9,3,5,6,4,8,7,2,1,10,11,13,25,21,22,20,23,14,19,24,15,16,26,18,27,17,28/E:(19,20)(22,23,24)/F:12,9,3,5,6,4,8,7,2,1,10,11,13,25,21,22,20,23,19,14,24,26,15,16,18,27,17,28/E:(23,24)/CRV:28.6/rA:49cCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s4;s5;s6;s7;s3;s8;s9;s3;d1;;;s2s11;s9s10;s1;s4;s5;s6;s8;s10;s12;;s7s11;s13d15d16s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:-1.2132,2.441,0;-.8675,1.5027,0;2.6902,5.5831,0;-.8675,.4975,0;1.8241,5.0831,0;;1.8182,4.0831,0;.8675,.4975,0;2.6872,3.578,0;3.5592,5.0779,0;.8675,1.5027,0;3.8028,2.2296,0;1.5667,6.9248,0;-.5734,3.2096,0;2.849,7.5212,0;.9703,8.2072,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;.8386,4.9134,0;1.1236,-1.3417,0;2.5912,.7997,0;4.1594,6.7218,0;4.4403,1.4592,0;2.2526,8.8035,0;1.2132,2.441,0;1.9097,7.8642,0;-1.3597,1.4149,0;3.0123,5.9655,0;-1.36,.5838,0;1.654,5.5533,0;-.321,-.3833,0;1.3262,4.1724,0;1.0376,.0273,0;2.364,3.1965,0;4.0517,4.9916,0;1.3597,1.4149,0;4.1881,2.5484,0;3.4176,1.9109,0;1.0742,6.8385,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.5187,5.2977,0;.9521,-1.8113,0;2.9122,.4164,0;4.6519,6.8081,0;4.9333,1.5426,0;2.7451,8.8898,0;

Duplicates ChEBI17174;ChEBI17831;ChEBI138716;ChEBI145615

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.sdf

Formula	C₁₂H₂₁NO₁₄S
MW	435.36
InChIKey	KNKWELGWBDSUOG-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-5.96
logP	-4.4331
PSA	261.15
MR	80.9051
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-579.72517
PM7_Total_Energy_ev	-6254.48974
PM7_Electronic_Energy_ev	-50206.7863
PM7_Dipole_Debye	5.57715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.421
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	361.83
PM7_COSMO_Volue_cubic_ang	440.27
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	10.421
PM7_Energy_Gap_ev	10.602
PM7_Global_Hardness_ev	5.301
PM7_Global_Softness_ev	0.18864365214110546
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-1.32525
PM7_Electrophilicity_ev	2.4725900773438974
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(C(C(OC2CO)O)NS(=O)(=O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)NS(=O)(=O)O
InChI	1/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/f/h19,22H
InChI_3D	1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
AuxInfo	1/1/N:12,9,3,5,6,4,8,7,2,1,10,11,13,25,21,22,20,23,14,19,24,15,16,26,18,27,17,28/E:(19,20)(22,23,24)/F:12,9,3,5,6,4,8,7,2,1,10,11,13,25,21,22,20,23,19,14,24,26,15,16,18,27,17,28/E:(23,24)/CRV:28.6/rA:49cCCCCCCCCCCCCNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s4;s5;s6;s7;s3;s8;s9;s3;d1;;;s2s11;s9s10;s1;s4;s5;s6;s8;s10;s12;;s7s11;s13d15d16s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:-1.2132,2.441,0;-.8675,1.5027,0;2.6902,5.5831,0;-.8675,.4975,0;1.8241,5.0831,0;;1.8182,4.0831,0;.8675,.4975,0;2.6872,3.578,0;3.5592,5.0779,0;.8675,1.5027,0;3.8028,2.2296,0;1.5667,6.9248,0;-.5734,3.2096,0;2.849,7.5212,0;.9703,8.2072,0;0,2.0104,0;3.5622,4.0728,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;.8386,4.9134,0;1.1236,-1.3417,0;2.5912,.7997,0;4.1594,6.7218,0;4.4403,1.4592,0;2.2526,8.8035,0;1.2132,2.441,0;1.9097,7.8642,0;-1.3597,1.4149,0;3.0123,5.9655,0;-1.36,.5838,0;1.654,5.5533,0;-.321,-.3833,0;1.3262,4.1724,0;1.0376,.0273,0;2.364,3.1965,0;4.0517,4.9916,0;1.3597,1.4149,0;4.1881,2.5484,0;3.4176,1.9109,0;1.0742,6.8385,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.5187,5.2977,0;.9521,-1.8113,0;2.9122,.4164,0;4.6519,6.8081,0;4.9333,1.5426,0;2.7451,8.8898,0;
Duplicates	ChEBI17174;ChEBI17831;ChEBI138716;ChEBI145615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17174.sdf