CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16768 (5882)

Formula C₁₇H₃₀N₂O₁₂S

MW 486.49

InChIKey MQBCDKMPXVYCGO-VEWCPZSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -6.01

logP -5.6702

PSA 277.3

MR 105.002

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.65334

PM7_Total_Energy_ev -6587.0171

PM7_Electronic_Energy_ev -58934.35537

PM7_Dipole_Debye 3.20665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 433.86

PM7_COSMO_Volue_cubic_ang 549.57

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.606554248861912

OPENEYE_Name (2~{R})-2-acetamido-~{N}-[(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]-3-sulfanyl-propanamide

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

Canonical_SMILES SC[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/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/f/h18-19H

InChI_3D 1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1

AuxInfo 1/1/N:14,15,16,1,17,12,3,11,4,5,6,7,8,9,10,2,13,19,18,30,20,29,23,24,25,26,27,28,21,22,31,32/E:(11,12)(13,14)(25,26)(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s4;s11;s3;s1;s12;;s2s16;s2s3;s1s17;d1;d2;s12s13;s4;s5;s6;s7;s8;s9;s11;s15;s10s13;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;s24;s25;s26;s27;s28;s29;s30;s32;/rC:.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;-.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;-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;-1.714,-2.9183,0;-.7737,-3.2585,0;-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;-2.0763,-4.1165,0;

Duplicates ChEBI16768

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.sdf

Formula	C₁₇H₃₀N₂O₁₂S
MW	486.49
InChIKey	MQBCDKMPXVYCGO-VEWCPZSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-6.01
logP	-5.6702
PSA	277.3
MR	105.002
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.65334
PM7_Total_Energy_ev	-6587.0171
PM7_Electronic_Energy_ev	-58934.35537
PM7_Dipole_Debye	3.20665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	433.86
PM7_COSMO_Volue_cubic_ang	549.57
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.606554248861912
OPENEYE_Name	(2~{R})-2-acetamido-~{N}-[(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]-3-sulfanyl-propanamide
SMILES	C(=O)(C)NC(C(=O)NC1C(C(C(OC1OC2C(C(C(C(C2O)O)O)O)O)CO)O)O)CS
Canonical_SMILES	SC[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/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/f/h18-19H
InChI_3D	1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1
AuxInfo	1/1/N:14,15,16,1,17,12,3,11,4,5,6,7,8,9,10,2,13,19,18,30,20,29,23,24,25,26,27,28,21,22,31,32/E:(11,12)(13,14)(25,26)(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8s9;s4;s11;s3;s1;s12;;s2s16;s2s3;s1s17;d1;d2;s12s13;s4;s5;s6;s7;s8;s9;s11;s15;s10s13;s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;s24;s25;s26;s27;s28;s29;s30;s32;/rC:.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;-.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;-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;-1.714,-2.9183,0;-.7737,-3.2585,0;-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;-2.0763,-4.1165,0;
Duplicates	ChEBI16768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16768.sdf