CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9243 (4189)

Formula C₁₈H₂₀ClN₃O₆S₂

MW 473.95

InChIKey QTONANGUNATZOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 0.7441

PSA 153.38

MR 123.224

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.44851

PM7_Total_Energy_ev -5430.65436

PM7_Electronic_Energy_ev -48846.91573

PM7_Dipole_Debye 4.92911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 387.69

PM7_COSMO_Volue_cubic_ang 493.18

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 6.737

PM7_Global_Hardness_ev 3.3685

PM7_Global_Softness_ev 0.29686804215526197

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.842125

PM7_Electrophilicity_ev 3.8660698010984116

OPENEYE_Name (1~{R},2~{R},3~{S},10~{R},11~{R},14~{R})-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

SMILES c1c2c(c(c(c1Cl)OC)OC)N(C3C2(C(C45N3C(=O)C(N(C4=O)C)(SS5)C)O)O)C

Canonical_SMILES COc1c2N(C)[C@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O

InChI 1/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3

InChI_3D 1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1

AuxInfo 1/0/N:14,15,16,18,17,1,2,6,3,5,4,9,10,8,7,13,11,12,30,19,21,20,24,23,22,25,27,26,29,28/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s2s9s10;s7s9;s8;s13;;;;;s3s10s15;s8s10s12;s7s13s16;d7;d8;s9;s11;s4s17;s5s18;s12;s13s28;s6;s1;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s25;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1,0,0;-4.0608,1.4103,0;-3.0608,3.1424,0;-2.3917,.6672,0;-1.5827,2.0685,0;-1.4781,1.0739,0;-3.0608,1.4103,0;-4.0608,3.1424,0;-5.0005,3.4844,0;-.4612,3.4533,0;-6.3108,2.2764,0;2.5,2.5981,0;3,0,0;-.6691,2.4752,0;-2.5608,2.2764,0;-4.5608,2.2764,0;-4.5608,.5443,0;-2.5608,4.0084,0;-3.2007,.0794,0;-1.2952,-.6665,0;1.5,2.5981,0;2.5,.866,0;-4.6532,4.77,0;-3.8872,4.1272,0;1.5,-.866,0;-.25,-.433,0;-2.1417,.2342,0;-1.6349,2.5657,0;-5.1715,3.0146,0;-5.4704,3.6554,0;-4.8295,3.9543,0;-.9503,3.5573,0;.0279,3.3494,0;-.3573,3.9424,0;-6.3108,2.7764,0;-6.3108,1.7764,0;-6.8108,2.2764,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;3.433,.25,0;2.567,-.25,0;3.25,-.433,0;-3.1484,-.4178,0;-.8384,-.8698,0;

Duplicates ChEBI9243

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.sdf

Formula	C₁₈H₂₀ClN₃O₆S₂
MW	473.95
InChIKey	QTONANGUNATZOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	0.7441
PSA	153.38
MR	123.224
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.44851
PM7_Total_Energy_ev	-5430.65436
PM7_Electronic_Energy_ev	-48846.91573
PM7_Dipole_Debye	4.92911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	387.69
PM7_COSMO_Volue_cubic_ang	493.18
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	6.737
PM7_Global_Hardness_ev	3.3685
PM7_Global_Softness_ev	0.29686804215526197
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.842125
PM7_Electrophilicity_ev	3.8660698010984116
OPENEYE_Name	(1~{R},2~{R},3~{S},10~{R},11~{R},14~{R})-6-chloro-2,3-dihydroxy-7,8-dimethoxy-10,14,18-trimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione
SMILES	c1c2c(c(c(c1Cl)OC)OC)N(C3C2(C(C45N3C(=O)C(N(C4=O)C)(SS5)C)O)O)C
Canonical_SMILES	COc1c2N(C)[C@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O
InChI	1/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3
InChI_3D	1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1
AuxInfo	1/0/N:14,15,16,18,17,1,2,6,3,5,4,9,10,8,7,13,11,12,30,19,21,20,24,23,22,25,27,26,29,28/rA:50cCCCCCCCCCCCCCCCCCCNNNOOOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s2s9s10;s7s9;s8;s13;;;;;s3s10s15;s8s10s12;s7s13s16;d7;d8;s9;s11;s4s17;s5s18;s12;s13s28;s6;s1;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s24;s25;/rC:;-.5,.866,0;0,1.7321,0;1,1.7321,0;1.5,.866,0;1,0,0;-4.0608,1.4103,0;-3.0608,3.1424,0;-2.3917,.6672,0;-1.5827,2.0685,0;-1.4781,1.0739,0;-3.0608,1.4103,0;-4.0608,3.1424,0;-5.0005,3.4844,0;-.4612,3.4533,0;-6.3108,2.2764,0;2.5,2.5981,0;3,0,0;-.6691,2.4752,0;-2.5608,2.2764,0;-4.5608,2.2764,0;-4.5608,.5443,0;-2.5608,4.0084,0;-3.2007,.0794,0;-1.2952,-.6665,0;1.5,2.5981,0;2.5,.866,0;-4.6532,4.77,0;-3.8872,4.1272,0;1.5,-.866,0;-.25,-.433,0;-2.1417,.2342,0;-1.6349,2.5657,0;-5.1715,3.0146,0;-5.4704,3.6554,0;-4.8295,3.9543,0;-.9503,3.5573,0;.0279,3.3494,0;-.3573,3.9424,0;-6.3108,2.7764,0;-6.3108,1.7764,0;-6.8108,2.2764,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;3.433,.25,0;2.567,-.25,0;3.25,-.433,0;-3.1484,-.4178,0;-.8384,-.8698,0;
Duplicates	ChEBI9243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9243.sdf