CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3746_s0_p7 (1482)

Formula C₁₈H₃₃ClN₂O₈PS

MW 503.95

InChIKey UFUVLHLTWXBHGZ-UCIUXZOXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.26

logP 1.0495

PSA 185.1

MR 123.055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -463.13535

PM7_Total_Energy_ev -6015.04708

PM7_Electronic_Energy_ev -58163.52925

PM7_Dipole_Debye 13.21618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.809

PM7_LUMO_Energy_ev 2.85

PM7_COSMO_Area_square_ang 414.85

PM7_COSMO_Volue_cubic_ang 551.84

PM7_Electron_Affinity_ev -2.85

PM7_Ionization_Energy_ev 4.809

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -0.9795

PM7_Electronigativity_ev 0.9795

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 0.12526703877790835

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloro-1-[[(1~{S},2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-1-ium-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] phosphate

SMILES C(=O)(C1CC(C[NH+]1C)CCC)NC(C2C(C(C(C(O2)SC)OP(=O)([O-])[O-])O)O)C(C)Cl

Canonical_SMILES CCC[C@H]1C[N@@H+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C

InChI 1/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-1/fC18H33ClN2O8PS/h20-21H/q-1

InChI_3D 1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p+1/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1

AuxInfo 1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,7,6,9,8,1,10,31,20,19,25,24,21,22,26,27,23,28,29,30/E:(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCN+NOOOOOO-O-OPSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;;s9s10;s6;s7;;;s8;d22s26s27s28;s10s14;s18;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s24;s25;s19;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-2.1122,-2.9873,0;-.673,2.8406,0;-3.4406,3.5008,0;2.7127,-.3666,0;3.6905,-.5761,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-6.9734,4.7355,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-7.4771,3.414,0;-5.6519,4.2318,0;-6.1556,2.9103,0;-6.5645,3.8229,0;-4.0241,2.6886,0;-3.4321,-2.4797,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;.835,1.9145,0;

Duplicates ChEBI3746_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.sdf

Formula	C₁₈H₃₃ClN₂O₈PS
MW	503.95
InChIKey	UFUVLHLTWXBHGZ-UCIUXZOXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.26
logP	1.0495
PSA	185.1
MR	123.055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-463.13535
PM7_Total_Energy_ev	-6015.04708
PM7_Electronic_Energy_ev	-58163.52925
PM7_Dipole_Debye	13.21618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.809
PM7_LUMO_Energy_ev	2.85
PM7_COSMO_Area_square_ang	414.85
PM7_COSMO_Volue_cubic_ang	551.84
PM7_Electron_Affinity_ev	-2.85
PM7_Ionization_Energy_ev	4.809
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-0.9795
PM7_Electronigativity_ev	0.9795
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	0.12526703877790835
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloro-1-[[(1~{S},2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-1-ium-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] phosphate
SMILES	C(=O)(C1CC(C[NH+]1C)CCC)NC(C2C(C(C(C(O2)SC)OP(=O)([O-])[O-])O)O)C(C)Cl
Canonical_SMILES	CCC[C@H]1C[N@@H+]([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C
InChI	1/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-1/fC18H33ClN2O8PS/h20-21H/q-1
InChI_3D	1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p+1/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
AuxInfo	1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,7,6,9,8,1,10,31,20,19,25,24,21,22,26,27,23,28,29,30/E:(25,26,27)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCN+NOOOOOO-O-OPSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;;s9s10;s6;s7;;;s8;d22s26s27s28;s10s14;s18;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s20;s24;s25;s19;/rC:-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-2.1122,-2.9873,0;-.673,2.8406,0;-3.4406,3.5008,0;2.7127,-.3666,0;3.6905,-.5761,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-6.9734,4.7355,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-7.4771,3.414,0;-5.6519,4.2318,0;-6.1556,2.9103,0;-6.5645,3.8229,0;-4.0241,2.6886,0;-3.4321,-2.4797,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;.835,1.9145,0;
Duplicates	ChEBI3746_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3746_s0_p7.sdf