CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15735 (5126)

Formula C₁₈H₃₀N₂O₁₃S

MW 514.5

InChIKey JFPVMCRFDBEEHF-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 15

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -6.32

logP -5.0745

PSA 280.87

MR 110.06

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -554.74696

PM7_Total_Energy_ev -7004.572

PM7_Electronic_Energy_ev -63794.52527

PM7_Dipole_Debye 6.81257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 454.9

PM7_COSMO_Volue_cubic_ang 573.81

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.9005699174406603

OPENEYE_Name ~{S}-[(2~{R})-2-acetamido-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-3-oxo-propyl] methanethioate

SMILES C(=O)SCC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)NC(=O)C

Canonical_SMILES O=CSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C

InChI 1/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/f/h19-20H

InChI_3D 1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1

AuxInfo 1/1/N:15,16,17,1,2,18,13,4,12,5,6,7,8,9,10,11,3,14,20,19,32,21,22,31,25,26,27,28,29,30,23,24,33,34/E:(12,13)(14,15)(27,28)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s5;s12;s4;s2;s13;;s3s17;s3s4;s2s18;d1;d2;d3;s13s14;s5;s6;s7;s8;s9;s10;s12;s16;s11s14;s1s17;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-2.5685,-4.2043,0;.2123,-3.4727,0;-.5634,-1.2077,0;-.8675,.4975,0;;-6.0542,1.8934,0;-5.1896,2.3959,0;-6.0571,.8933,0;-4.3191,1.8933,0;-5.1866,.3907,0;-4.3131,.8882,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.1526,-3.8129,0;1.4725,3.1448,0;-1.2438,-3.0884,0;-.9036,-2.148,0;-1.2077,-.4429,0;.0367,-2.4882,0;-3.2128,-3.4395,0;-.5525,-4.1169,0;.421,-1.0321,0;0,2.0104,0;1.1236,-1.3417,0;-7.7779,1.5911,0;-6.3171,3.7343,0;-6.6572,-.7506,0;-3.7238,3.5389,0;-4.5468,-.3778,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.584,-4.0287,0;-2.7386,-4.6744,0;-1.36,.5838,0;-.321,-.3833,0;-6.2256,2.363,0;-4.8686,2.7792,0;-6.5493,.9811,0;-3.8263,1.8084,0;-5.5087,.0083,0;-4.143,.418,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.9825,-4.2831,0;1.3227,-3.3427,0;1.6228,-3.983,0;1.0033,3.3177,0;1.9417,2.9719,0;-.7737,-3.2585,0;-1.714,-2.9183,0;-1.3738,-1.9779,0;-1.6999,-.5306,0;.4191,-2.1661,0;1.6161,-1.2553,0;-8.0989,1.9745,0;-6.147,4.2045,0;-7.1497,-.8369,0;-3.2315,3.6267,0;-4.7196,-.847,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI15735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.sdf

Formula	C₁₈H₃₀N₂O₁₃S
MW	514.5
InChIKey	JFPVMCRFDBEEHF-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	15
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-6.32
logP	-5.0745
PSA	280.87
MR	110.06
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-554.74696
PM7_Total_Energy_ev	-7004.572
PM7_Electronic_Energy_ev	-63794.52527
PM7_Dipole_Debye	6.81257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	454.9
PM7_COSMO_Volue_cubic_ang	573.81
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.9005699174406603
OPENEYE_Name	~{S}-[(2~{R})-2-acetamido-3-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-3-oxo-propyl] methanethioate
SMILES	C(=O)SCC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)NC(=O)C
Canonical_SMILES	O=CSC[C@@H](C(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C
InChI	1/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/f/h19-20H
InChI_3D	1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1
AuxInfo	1/1/N:15,16,17,1,2,18,13,4,12,5,6,7,8,9,10,11,3,14,20,19,32,21,22,31,25,26,27,28,29,30,23,24,33,34/E:(12,13)(14,15)(27,28)(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s7;s8;s9s10;s5;s12;s4;s2;s13;;s3s17;s3s4;s2s18;d1;d2;d3;s13s14;s5;s6;s7;s8;s9;s10;s12;s16;s11s14;s1s17;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s26;s27;s28;s29;s30;s31;s32;/rC:-2.5685,-4.2043,0;.2123,-3.4727,0;-.5634,-1.2077,0;-.8675,.4975,0;;-6.0542,1.8934,0;-5.1896,2.3959,0;-6.0571,.8933,0;-4.3191,1.8933,0;-5.1866,.3907,0;-4.3131,.8882,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.1526,-3.8129,0;1.4725,3.1448,0;-1.2438,-3.0884,0;-.9036,-2.148,0;-1.2077,-.4429,0;.0367,-2.4882,0;-3.2128,-3.4395,0;-.5525,-4.1169,0;.421,-1.0321,0;0,2.0104,0;1.1236,-1.3417,0;-7.7779,1.5911,0;-6.3171,3.7343,0;-6.6572,-.7506,0;-3.7238,3.5389,0;-4.5468,-.3778,0;2.5912,.7997,0;1.8182,4.0831,0;-2.5903,1.1954,0;-1.584,-4.0287,0;-2.7386,-4.6744,0;-1.36,.5838,0;-.321,-.3833,0;-6.2256,2.363,0;-4.8686,2.7792,0;-6.5493,.9811,0;-3.8263,1.8084,0;-5.5087,.0083,0;-4.143,.418,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;.9825,-4.2831,0;1.3227,-3.3427,0;1.6228,-3.983,0;1.0033,3.3177,0;1.9417,2.9719,0;-.7737,-3.2585,0;-1.714,-2.9183,0;-1.3738,-1.9779,0;-1.6999,-.5306,0;.4191,-2.1661,0;1.6161,-1.2553,0;-8.0989,1.9745,0;-6.147,4.2045,0;-7.1497,-.8369,0;-3.2315,3.6267,0;-4.7196,-.847,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI15735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15735.sdf