CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199161_t0 (2542108)

Formula C₃₂H₃₄N₆O₆S₂

MW 662.78

InChIKey XBBAUGZVYUTNPW-UBXIPSODNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.85

logP 6.3921

PSA 218.41

MR 177.219

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.15667

PM7_Total_Energy_ev -7628.50875

PM7_Electronic_Energy_ev -86464.54404

PM7_Dipole_Debye 8.9218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 544.5

PM7_COSMO_Volue_cubic_ang 781.54

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 3.1561623157459704

OPENEYE_Name ethyl 2-[[(2~{S})-2-[[5-[[(4-methyl-3-nitro-benzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4~{H}-cyclopenta[b]thiophene-3-carboxylate

SMILES c1ccc(cc1)CCn2c(nnc2SC(C(=O)Nc3c(c4c(s3)CCC4)C(=O)OCC)C)CNC(=O)c5ccc(c(c5)[N+](=O)[O-])C

Canonical_SMILES CCOC(=O)c1c(NC(=O)[C@@H](Sc2nnc(n2CCc2ccccc2)CNC(=O)c2ccc(c(c2)[N](=O)O)C)C)sc2c1CCC2

InChI 1/C32H34N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)/f/h33-34H

InChI_3D 1S/C32H35N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)(H,42,43)/t20-/m0/s1

AuxInfo 1/1/N:26,25,27,31,1,2,3,24,5,6,22,23,7,4,28,30,8,29,13,32,12,9,11,14,15,17,10,21,19,16,20,18,37,36,33,34,35,38,42,40,41,39,43,44,46,45/E:(6,7)(9,10)(42,43)/F:m/E:m/CRV:38.5/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;;s10;d5s6;s7;s8d13;d11;d10;;;s9;s10;;s11;s15;s22s23;s13;;;s12;s17;s28;s26;s21s27;d17;d18s33;s17s18s30;s16s21;s19s29;s14;s38;d19;d20;d21;d38;s20s31;s15s16;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;/rC:-3.9519,-4.0496,0;-4.3601,-3.1367,0;-2.9577,-4.1584,0;2.3485,-3.2395,0;-3.7681,-2.3243,0;-2.3658,-3.3459,0;2.9318,-4.0518,0;3.755,-2.2234,0;2.7551,-2.3258,0;-5.8366,3.2336,0;-6.7025,2.733,0;-2.768,-2.4247,0;3.9318,-3.9494,0;4.3485,-3.0347,0;-6.4945,1.7548,0;-5.0931,2.5647,0;;-1.308,.9518,0;2.1683,-1.5161,0;-5.7325,4.2281,0;-3.4456,2.0302,0;-7.697,2.8376,0;-7.3607,1.2547,0;-8.1039,1.9239,0;4.5151,-4.7617,0;-4.6111,6.6245,0;-1.4894,2.4468,0;-2.1792,-1.6165,0;.5868,-.8097,0;-1.5903,-.8082,0;-4.7152,5.6299,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.115,2.773,0;1.1736,-1.6195,0;5.3433,-2.9328,0;5.9289,-3.7434,0;2.5761,-.6031,0;-6.5419,4.8155,0;-3.7542,1.079,0;5.7524,-2.0203,0;-4.8192,4.6353,0;-5.4995,1.651,0;-2.2592,1.2604,0;-4.2463,-4.4538,0;-4.8573,-3.0845,0;-2.7556,-4.6157,0;1.8511,-3.2905,0;-3.9723,-1.8678,0;-1.8688,-3.4003,0;2.7266,-4.5078,0;3.9583,-1.7666,0;-7.5931,3.3267,0;-8.1725,2.9921,0;-7.7322,.9202,0;-7.0668,.8502,0;-8.5369,2.1739,0;-8.3978,1.5194,0;4.1089,-5.0533,0;4.9212,-4.4701,0;4.8067,-5.1679,0;-4.1138,6.5725,0;-5.1084,6.6765,0;-4.5591,7.1218,0;-1.5936,2.9358,0;-1.3853,1.9578,0;-1.0004,2.551,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;.9917,-.5163,0;.1819,-1.1031,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-5.2125,5.6819,0;-4.2179,5.5779,0;-2.5717,2.7275,0;-3.9607,3.2486,0;.9697,-2.076,0;

Duplicates CHEMBL5199161_t0;CHEMBL5199161_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.sdf

Formula	C₃₂H₃₄N₆O₆S₂
MW	662.78
InChIKey	XBBAUGZVYUTNPW-UBXIPSODNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.85
logP	6.3921
PSA	218.41
MR	177.219
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.15667
PM7_Total_Energy_ev	-7628.50875
PM7_Electronic_Energy_ev	-86464.54404
PM7_Dipole_Debye	8.9218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	544.5
PM7_COSMO_Volue_cubic_ang	781.54
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	3.1561623157459704
OPENEYE_Name	ethyl 2-[[(2~{S})-2-[[5-[[(4-methyl-3-nitro-benzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-5,6-dihydro-4~{H}-cyclopenta[b]thiophene-3-carboxylate
SMILES	c1ccc(cc1)CCn2c(nnc2SC(C(=O)Nc3c(c4c(s3)CCC4)C(=O)OCC)C)CNC(=O)c5ccc(c(c5)[N+](=O)[O-])C
Canonical_SMILES	CCOC(=O)c1c(NC(=O)[C@@H](Sc2nnc(n2CCc2ccccc2)CNC(=O)c2ccc(c(c2)[N](=O)O)C)C)sc2c1CCC2
InChI	1/C32H34N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)/f/h33-34H
InChI_3D	1S/C32H35N6O6S2/c1-4-44-31(41)27-23-11-8-12-25(23)46-30(27)34-28(39)20(3)45-32-36-35-26(37(32)16-15-21-9-6-5-7-10-21)18-33-29(40)22-14-13-19(2)24(17-22)38(42)43/h5-7,9-10,13-14,17,20H,4,8,11-12,15-16,18H2,1-3H3,(H,33,40)(H,34,39)(H,42,43)/t20-/m0/s1
AuxInfo	1/1/N:26,25,27,31,1,2,3,24,5,6,22,23,7,4,28,30,8,29,13,32,12,9,11,14,15,17,10,21,19,16,20,18,37,36,33,34,35,38,42,40,41,39,43,44,46,45/E:(6,7)(9,10)(42,43)/F:m/E:m/CRV:38.5/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;;s10;d5s6;s7;s8d13;d11;d10;;;s9;s10;;s11;s15;s22s23;s13;;;s12;s17;s28;s26;s21s27;d17;d18s33;s17s18s30;s16s21;s19s29;s14;s38;d19;d20;d21;d38;s20s31;s15s16;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;s37;/rC:-3.9519,-4.0496,0;-4.3601,-3.1367,0;-2.9577,-4.1584,0;2.3485,-3.2395,0;-3.7681,-2.3243,0;-2.3658,-3.3459,0;2.9318,-4.0518,0;3.755,-2.2234,0;2.7551,-2.3258,0;-5.8366,3.2336,0;-6.7025,2.733,0;-2.768,-2.4247,0;3.9318,-3.9494,0;4.3485,-3.0347,0;-6.4945,1.7548,0;-5.0931,2.5647,0;;-1.308,.9518,0;2.1683,-1.5161,0;-5.7325,4.2281,0;-3.4456,2.0302,0;-7.697,2.8376,0;-7.3607,1.2547,0;-8.1039,1.9239,0;4.5151,-4.7617,0;-4.6111,6.6245,0;-1.4894,2.4468,0;-2.1792,-1.6165,0;.5868,-.8097,0;-1.5903,-.8082,0;-4.7152,5.6299,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-4.115,2.773,0;1.1736,-1.6195,0;5.3433,-2.9328,0;5.9289,-3.7434,0;2.5761,-.6031,0;-6.5419,4.8155,0;-3.7542,1.079,0;5.7524,-2.0203,0;-4.8192,4.6353,0;-5.4995,1.651,0;-2.2592,1.2604,0;-4.2463,-4.4538,0;-4.8573,-3.0845,0;-2.7556,-4.6157,0;1.8511,-3.2905,0;-3.9723,-1.8678,0;-1.8688,-3.4003,0;2.7266,-4.5078,0;3.9583,-1.7666,0;-7.5931,3.3267,0;-8.1725,2.9921,0;-7.7322,.9202,0;-7.0668,.8502,0;-8.5369,2.1739,0;-8.3978,1.5194,0;4.1089,-5.0533,0;4.9212,-4.4701,0;4.8067,-5.1679,0;-4.1138,6.5725,0;-5.1084,6.6765,0;-4.5591,7.1218,0;-1.5936,2.9358,0;-1.3853,1.9578,0;-1.0004,2.551,0;-2.5833,-1.3221,0;-1.7751,-1.9109,0;.9917,-.5163,0;.1819,-1.1031,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-5.2125,5.6819,0;-4.2179,5.5779,0;-2.5717,2.7275,0;-3.9607,3.2486,0;.9697,-2.076,0;
Duplicates	CHEMBL5199161_t0;CHEMBL5199161_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199161_t0.sdf