CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01190_p7 (1396)

Formula C₁₈H₃₄ClN₂O₅S

MW 425.99

InChIKey KDLRVYVGXIQJDK-CEYRLOFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 7

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 0.9325

PSA 128.76

MR 112.145

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.62611

PM7_Total_Energy_ev -4957.33002

PM7_Electronic_Energy_ev -44343.33515

PM7_Dipole_Debye 15.81603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.096

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 412.43

PM7_COSMO_Volue_cubic_ang 522.59

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 11.096

PM7_Energy_Gap_ev 7.306

PM7_Global_Hardness_ev 3.653

PM7_Global_Softness_ev 0.2737476047084588

PM7_Chemical_Potential_ev -7.443

PM7_Electronigativity_ev 7.443

PM7_Back_Donation_Energy_ev -0.91325

PM7_Electrophilicity_ev 7.582568984396387

OPENEYE_Name (1~{R},2~{S},4~{R})-~{N}-[(1~{S},2~{S})-2-chloro-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidin-1-ium-2-carboxamide

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

InChI 1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/fC18H34ClN2O5S/h20-21H/q+1

InChI_3D 1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1

AuxInfo 1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,6,7,8,9,1,10,27,20,19,23,24,25,21,22,26/F:m/rA:61cCCCCCCCCCCCCCCCCCCN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;s9s10;s6;s7;s8;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;s23;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;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-6.1556,2.9103,0;-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;-6.653,2.9614,0;.835,1.9145,0;

Duplicates DB01190_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.sdf

Formula	C₁₈H₃₄ClN₂O₅S
MW	425.99
InChIKey	KDLRVYVGXIQJDK-CEYRLOFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	7
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	0.9325
PSA	128.76
MR	112.145
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.62611
PM7_Total_Energy_ev	-4957.33002
PM7_Electronic_Energy_ev	-44343.33515
PM7_Dipole_Debye	15.81603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.096
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	412.43
PM7_COSMO_Volue_cubic_ang	522.59
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	11.096
PM7_Energy_Gap_ev	7.306
PM7_Global_Hardness_ev	3.653
PM7_Global_Softness_ev	0.2737476047084588
PM7_Chemical_Potential_ev	-7.443
PM7_Electronigativity_ev	7.443
PM7_Back_Donation_Energy_ev	-0.91325
PM7_Electrophilicity_ev	7.582568984396387
OPENEYE_Name	(1~{R},2~{S},4~{R})-~{N}-[(1~{S},2~{S})-2-chloro-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidin-1-ium-2-carboxamide
SMILES	C(=O)(C1CC(C[NH+]1C)CCC)NC(C2C(C(C(C(O2)SC)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)O)[C@@H](Cl)C)C
InChI	1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/fC18H34ClN2O5S/h20-21H/q+1
InChI_3D	1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/p+1/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
AuxInfo	1/1/N:11,12,13,14,16,15,2,3,18,5,4,17,6,7,8,9,1,10,27,20,19,23,24,25,21,22,26/F:m/rA:61cCCCCCCCCCCCCCCCCCCN+NOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s2s3;;s6;s6;s7;s8;;;;;s5;s11s15;s9;s12s17;s3s4s13;s1s17;d1;s9s10;s6;s7;s8;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;s23;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;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-6.1556,2.9103,0;-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;-6.653,2.9614,0;.835,1.9145,0;
Duplicates	DB01190_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01190_p7.sdf