CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100048_p7 (50)

Formula C₂₇H₄₂N₃O₆S₃

MW 600.83

InChIKey DMVZKUWZKVVEEN-QJTPWHFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.7

logP 4.5469

PSA 185.22

MR 160.967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.22621

PM7_Total_Energy_ev -6739.42822

PM7_Electronic_Energy_ev -73700.15336

PM7_Dipole_Debye 14.70381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.705

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 535.35

PM7_COSMO_Volue_cubic_ang 719.61

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 10.705

PM7_Energy_Gap_ev 7.078

PM7_Global_Hardness_ev 3.539

PM7_Global_Softness_ev 0.2825656965244419

PM7_Chemical_Potential_ev -7.166

PM7_Electronigativity_ev 7.166

PM7_Back_Donation_Energy_ev -0.88475

PM7_Electrophilicity_ev 7.255094094376942

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)-2,3,3~{a},4,5,6,7,7~{a}-octahydrothieno[3,2-c]pyridin-5-ium-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate

SMILES c1ccc(cc1)SCC(C(C[NH+]2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4CCS(=O)(=O)C4

Canonical_SMILES O=C(N[C@H]([C@@H](C[N@@H+]1C[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)/p+1/fC27H42N3O6S3/h28-30H/q+1

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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.9199,-5.9355,0;-4.5824,-4.9941,0;-4.2778,-6.7022,0;-3.5928,-4.8177,0;-3.2882,-6.5257,0;-2.9407,-5.5826,0;-.9845,.8302,0;-.1599,-4.851,0;2.6938,-.3125,0;1.053,-7.9149,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.9937,-8.2542,0;2.0497,-6.6353,0;0,1.0058,0;1.736,-.0012,0;1.0877,-6.914,0;1.736,1.0058,0;-3.5977,1.2438,0;-2.7888,2.4039,0;-2.4376,.4349,0;-.5954,-1.6456,0;-1.616,-4.4667,0;-1.2758,-3.5263,0;-.9356,-2.586,0;-2.6132,1.4194,0;;-1.6288,1.595,0;-.3354,-3.8665,0;-1.3246,-.1102,0;-.9247,-5.4953,0;3.3301,-8.1638,0;3.3784,-6.8254,0;-1.8759,-2.2458,0;.7805,-5.1912,0;2.6938,1.3169,0;-1.9562,-5.407,0;2.612,-7.4678,0;-5.4121,-6.0232,0;-4.905,-4.6122,0;-4.4486,-7.1721,0;-3.4241,-4.347,0;-2.9672,-6.9091,0;3.1268,-.5625,0;2.4904,-.7693,0;.5578,-7.8459,0;.9331,-8.4003,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;1.7749,-8.7038,0;2.4174,-8.5196,0;2.4908,-6.4,0;1.8614,-6.1721,0;-.1729,1.475,0;1.3035,.2497,0;.5889,-6.9495,0;1.7898,1.5029,0;-3.5099,.7516,0;-3.6855,1.736,0;-4.0899,1.156,0;-3.281,2.3161,0;-2.2966,2.4917,0;-2.8766,2.8961,0;-1.9454,.5227,0;-2.9299,.3471,0;-2.3498,-.0573,0;-1.0655,-1.4755,0;-.1252,-1.8157,0;-1.1458,-4.6368,0;-2.0862,-4.2966,0;-1.746,-3.3562,0;-.4654,-2.7561,0;-1.4587,2.0652,0;.047,-3.5444,0;-2.2583,-2.5679,0;-.4925,.0863,0;

Duplicates CHEMBL100048_p7;CHEMBL316608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.sdf

Formula	C₂₇H₄₂N₃O₆S₃
MW	600.83
InChIKey	DMVZKUWZKVVEEN-QJTPWHFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.7
logP	4.5469
PSA	185.22
MR	160.967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.22621
PM7_Total_Energy_ev	-6739.42822
PM7_Electronic_Energy_ev	-73700.15336
PM7_Dipole_Debye	14.70381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.705
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	535.35
PM7_COSMO_Volue_cubic_ang	719.61
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	10.705
PM7_Energy_Gap_ev	7.078
PM7_Global_Hardness_ev	3.539
PM7_Global_Softness_ev	0.2825656965244419
PM7_Chemical_Potential_ev	-7.166
PM7_Electronigativity_ev	7.166
PM7_Back_Donation_Energy_ev	-0.88475
PM7_Electrophilicity_ev	7.255094094376942
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)-2,3,3~{a},4,5,6,7,7~{a}-octahydrothieno[3,2-c]pyridin-5-ium-5-yl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]carbamate
SMILES	c1ccc(cc1)SCC(C(C[NH+]2CC3CCSC3CC2C(=O)NC(C)(C)C)O)NC(=O)OC4CCS(=O)(=O)C4
Canonical_SMILES	O=C(N[C@H]([C@@H](C[N@@H+]1C[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)/p+1/fC27H42N3O6S3/h28-30H/q+1
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)/p+1/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:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-4.9199,-5.9355,0;-4.5824,-4.9941,0;-4.2778,-6.7022,0;-3.5928,-4.8177,0;-3.2882,-6.5257,0;-2.9407,-5.5826,0;-.9845,.8302,0;-.1599,-4.851,0;2.6938,-.3125,0;1.053,-7.9149,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.9937,-8.2542,0;2.0497,-6.6353,0;0,1.0058,0;1.736,-.0012,0;1.0877,-6.914,0;1.736,1.0058,0;-3.5977,1.2438,0;-2.7888,2.4039,0;-2.4376,.4349,0;-.5954,-1.6456,0;-1.616,-4.4667,0;-1.2758,-3.5263,0;-.9356,-2.586,0;-2.6132,1.4194,0;;-1.6288,1.595,0;-.3354,-3.8665,0;-1.3246,-.1102,0;-.9247,-5.4953,0;3.3301,-8.1638,0;3.3784,-6.8254,0;-1.8759,-2.2458,0;.7805,-5.1912,0;2.6938,1.3169,0;-1.9562,-5.407,0;2.612,-7.4678,0;-5.4121,-6.0232,0;-4.905,-4.6122,0;-4.4486,-7.1721,0;-3.4241,-4.347,0;-2.9672,-6.9091,0;3.1268,-.5625,0;2.4904,-.7693,0;.5578,-7.8459,0;.9331,-8.4003,0;.5459,1.8962,0;1.1901,1.8962,0;1.1888,-.8814,0;.5468,-.881,0;3.6573,.8369,0;3.6574,.1677,0;1.7749,-8.7038,0;2.4174,-8.5196,0;2.4908,-6.4,0;1.8614,-6.1721,0;-.1729,1.475,0;1.3035,.2497,0;.5889,-6.9495,0;1.7898,1.5029,0;-3.5099,.7516,0;-3.6855,1.736,0;-4.0899,1.156,0;-3.281,2.3161,0;-2.2966,2.4917,0;-2.8766,2.8961,0;-1.9454,.5227,0;-2.9299,.3471,0;-2.3498,-.0573,0;-1.0655,-1.4755,0;-.1252,-1.8157,0;-1.1458,-4.6368,0;-2.0862,-4.2966,0;-1.746,-3.3562,0;-.4654,-2.7561,0;-1.4587,2.0652,0;.047,-3.5444,0;-2.2583,-2.5679,0;-.4925,.0863,0;
Duplicates	CHEMBL100048_p7;CHEMBL316608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100048_p7.sdf