CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100048_p0 (49)

Formula C₂₇H₄₁N₃O₆S₃

MW 599.82

InChIKey DMVZKUWZKVVEEN-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 4.3327

PSA 184.02

MR 160.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.65726

PM7_Total_Energy_ev -6731.94253

PM7_Electronic_Energy_ev -71682.16862

PM7_Dipole_Debye 9.45386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.484

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 545.24

PM7_COSMO_Volue_cubic_ang 713.84

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.484

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 2.3537005373717634

OPENEYE_Name [(3~{S})-1,1-dioxothiolan-3-yl] ~{N}-[(1~{R},2~{R})-3-[(3~{a}~{R},5~{S},6~{S},7~{a}~{S})-6-(~{tert}-butylcarbamoyl)-3,3~{a},4,6,7,7~{a}-hexahydro-2~{H}-thieno[3,2-c]pyridin-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate

SMILES c1ccc(cc1)SCC(C(CN2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4CCS(=O)(=O)C4

Canonical_SMILES O=C(N[C@H]([C@@H](CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)CSc1ccccc1)O[C@H]1CCS(=O)(=O)C1

InChI 1/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/t18-,19+,21+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,9,10,13,14,11,12,23,24,15,17,18,6,25,16,26,19,7,8,27,30,29,28,35,31,32,33,34,36,37,38,39/E:(1,2,3)(5,6)(7,8)(34,35)/F:m/E:m/CRV:39.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s9;s10;;s7s11;s9s12;s10s15;s11s17;;;;;;s24;s23s25;s20s21s22;s12s16s23;s7s27;s8s25;d7;d8;;;s26;s8s18;s13s19;s6s24;s14s15d33d34;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s35;/rC:.768,-3.6059,0;.2693,-2.7392,0;.2718,-4.4742,0;-.7359,-2.7406,0;-.7334,-4.4756,0;-1.2424,-3.6089,0;-1.7228,.6985,0;-4.1087,-3.3809,0;2.6938,-.3125,0;-4.7603,-6.6112,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-5.626,-7.1115,0;-5.9677,-5.5281,0;0,1.0058,0;1.736,-.0012,0;-4.9715,-5.6322,0;1.736,1.0058,0;-1.6868,3.344,0;-2.9673,2.7438,0;-1.0866,2.0635,0;-1.5143,-.8772,0;-2.7436,-2.745,0;-3.2449,-1.8797,0;-2.3796,-1.3784,0;-2.0269,2.4037,0;;-2.3671,1.4633,0;-4.1102,-2.3809,0;-2.063,-.2418,0;-3.242,-3.8797,0;-6.9574,-7.259,0;-7.2418,-5.9504,0;-2.8808,-.5131,0;-4.974,-3.8822,0;2.6938,1.3169,0;-2.2424,-3.6103,0;-6.3738,-6.447,0;1.268,-3.6052,0;.5193,-2.3062,0;.523,-4.9064,0;-.9853,-2.3072,0;-.9815,-4.9097,0;3.1268,-.5625,0;2.4904,-.7693,0;-4.2851,-6.4556,0;-4.5563,-7.0677,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;-5.3312,-7.5153,0;-5.9961,-7.4477,0;-6.4435,-5.3746,0;-5.8643,-5.0389,0;-.1729,1.475,0;1.3035,.2497,0;-4.4744,-5.5788,0;1.7898,1.5029,0;-1.2166,3.1739,0;-2.1569,3.5141,0;-1.5167,3.8142,0;-2.7972,3.214,0;-3.1374,2.2737,0;-3.4375,2.9139,0;-1.2567,1.5933,0;-.9165,2.5337,0;-.6164,1.8934,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.1763,-2.9956,0;-2.311,-2.4944,0;-3.4955,-1.447,0;-2.129,-1.8111,0;-2.8593,1.3755,0;-4.5436,-2.1316,0;-3.3808,-.5139,0;

Duplicates CHEMBL100048_p0;CHEMBL316608_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.sdf

Formula	C₂₇H₄₁N₃O₆S₃
MW	599.82
InChIKey	DMVZKUWZKVVEEN-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	4.3327
PSA	184.02
MR	160.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.65726
PM7_Total_Energy_ev	-6731.94253
PM7_Electronic_Energy_ev	-71682.16862
PM7_Dipole_Debye	9.45386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.484
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	545.24
PM7_COSMO_Volue_cubic_ang	713.84
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.484
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	2.3537005373717634
OPENEYE_Name	[(3~{S})-1,1-dioxothiolan-3-yl] ~{N}-[(1~{R},2~{R})-3-[(3~{a}~{R},5~{S},6~{S},7~{a}~{S})-6-(~{tert}-butylcarbamoyl)-3,3~{a},4,6,7,7~{a}-hexahydro-2~{H}-thieno[3,2-c]pyridin-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate
SMILES	c1ccc(cc1)SCC(C(CN2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4CCS(=O)(=O)C4
Canonical_SMILES	O=C(N[C@H]([C@@H](CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)CSc1ccccc1)O[C@H]1CCS(=O)(=O)C1
InChI	1/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H41N3O6S3/c1-27(2,3)29-25(32)22-13-24-18(9-11-37-24)14-30(22)15-23(31)21(16-38-20-7-5-4-6-8-20)28-26(33)36-19-10-12-39(34,35)17-19/h4-8,18-19,21-24,31H,9-17H2,1-3H3,(H,28,33)(H,29,32)/t18-,19+,21+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,9,10,13,14,11,12,23,24,15,17,18,6,25,16,26,19,7,8,27,30,29,28,35,31,32,33,34,36,37,38,39/E:(1,2,3)(5,6)(7,8)(34,35)/F:m/E:m/CRV:39.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s9;s10;;s7s11;s9s12;s10s15;s11s17;;;;;;s24;s23s25;s20s21s22;s12s16s23;s7s27;s8s25;d7;d8;;;s26;s8s18;s13s19;s6s24;s14s15d33d34;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;s35;/rC:.768,-3.6059,0;.2693,-2.7392,0;.2718,-4.4742,0;-.7359,-2.7406,0;-.7334,-4.4756,0;-1.2424,-3.6089,0;-1.7228,.6985,0;-4.1087,-3.3809,0;2.6938,-.3125,0;-4.7603,-6.6112,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;-5.626,-7.1115,0;-5.9677,-5.5281,0;0,1.0058,0;1.736,-.0012,0;-4.9715,-5.6322,0;1.736,1.0058,0;-1.6868,3.344,0;-2.9673,2.7438,0;-1.0866,2.0635,0;-1.5143,-.8772,0;-2.7436,-2.745,0;-3.2449,-1.8797,0;-2.3796,-1.3784,0;-2.0269,2.4037,0;;-2.3671,1.4633,0;-4.1102,-2.3809,0;-2.063,-.2418,0;-3.242,-3.8797,0;-6.9574,-7.259,0;-7.2418,-5.9504,0;-2.8808,-.5131,0;-4.974,-3.8822,0;2.6938,1.3169,0;-2.2424,-3.6103,0;-6.3738,-6.447,0;1.268,-3.6052,0;.5193,-2.3062,0;.523,-4.9064,0;-.9853,-2.3072,0;-.9815,-4.9097,0;3.1268,-.5625,0;2.4904,-.7693,0;-4.2851,-6.4556,0;-4.5563,-7.0677,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;-5.3312,-7.5153,0;-5.9961,-7.4477,0;-6.4435,-5.3746,0;-5.8643,-5.0389,0;-.1729,1.475,0;1.3035,.2497,0;-4.4744,-5.5788,0;1.7898,1.5029,0;-1.2166,3.1739,0;-2.1569,3.5141,0;-1.5167,3.8142,0;-2.7972,3.214,0;-3.1374,2.2737,0;-3.4375,2.9139,0;-1.2567,1.5933,0;-.9165,2.5337,0;-.6164,1.8934,0;-1.7649,-.4445,0;-1.2637,-1.3098,0;-3.1763,-2.9956,0;-2.311,-2.4944,0;-3.4955,-1.447,0;-2.129,-1.8111,0;-2.8593,1.3755,0;-4.5436,-2.1316,0;-3.3808,-.5139,0;
Duplicates	CHEMBL100048_p0;CHEMBL316608_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p0.sdf